item: #1 of 245 id: admet-1 author: Tam, Kin title: Close relationships between in vitro ADMET and DMPK research in pre-clinical drug discovery date: 2013-01-13 words: 934 flesch: 31 summary: On thinking about it in more depth, it makes perfect sense to consider these two disciplines together, as a good DMPK profile of a drug candidate would be difficult to achieve without optimal ADMET properties, and both play an indispensable role in pre-clinical drug discovery. To mitigate the risk of failure due to poor pharmacokinetics, the pharmaceutical industry has developed medium/high throughput in vitro ADMET studies to evaluate potential lead compounds before carrying out http://www.pub.iapchem.org/ojs/index.php/admet/index� mailto:name@address.domain� Kin Tam ADMET & DMPK 1(1) (2013) 1-2 2 pharmacokinetic studies in pre-clinical species. keywords: admet; dmpk; drug cache: admet-1.pdf plain text: admet-1.txt item: #2 of 245 id: admet-10 author: Tam, Kin title: Estimating the “First in human” dose – a revisit with particular emphases in oncology drugs date: 2013-12-16 words: 6301 flesch: 43 summary: Conversion factors of animal doses to human equivalent doses [3] Species To convert animal dose in mg/kg to HED mg/m 2 , multiply by km + To convert animal dose in mg/kg to HED * in mg/kg, either: Divide animal dose by Multiply animal dose by Human 37 Mouse 3 12.3 0.08 Hamster 5 7.4 0.13 There are additional considerations in the design of FIH dose for molecular targeted anticancer compounds. keywords: approach; clinical; compounds; dose; drug; fih; human; mabel; safety; species; starting; studies; trial cache: admet-10.pdf plain text: admet-10.txt item: #3 of 245 id: admet-1022 author: Tsantili-Kakoulidou, Anna; Demopoulos, Vassilis title: Drug-like Properties and Fraction Lipophilicity Index as a combined metric date: 2021-10-08 words: 6045 flesch: 54 summary: Drugs beyond the drug-like limits Recently, there has been an increased interest in the development of drugs beyond the Rule of five (bRo5), especially in the area of oncology and direct-acting antivirals (DAA) Keywords drug-likeness; oral drugs; Fraction Lipophilicity Index; Rule of 5; Molecular weight; Polar atoms Introduction The role of physicochemical properties in controlling the fate of drug molecules within the organism and their binding to macromolecules has been well documented. keywords: class; drugs; figure; fli; lipophilicity; log; logps; range; values cache: admet-1022.pdf plain text: admet-1022.txt item: #4 of 245 id: admet-1023 author: Staroverov, Sergey ; Kozlov, Sergey; Fomin, Alexander ; Gabalov, Konstantin; Khanadeev, Vitaliy; Soldatov, Dmitry; Domnitsky, Ivan; Dykman, Lev; Akchurin, Sergey V. ; Guliy, Olga title: Synthesis of silymarin−selenium nanoparticle conjugate and examination of its biological activity in vitro date: 2021-11-14 words: 5547 flesch: 49 summary: HEP-2 (C); MH22a (D); SPEV-2 (E): 1 – control (cancer cell lines were unexposed to SeNPs/Sil); 2 – cancer cell lines with Sil; 3 – cancer cell lines with SeNPs/Sil. Abstract Silymarin (Sil) was conjugated to selenium nanoparticles (SeNPs) to increase Sil bioavailability. keywords: 9(4; activity; admet; cancer; cells; conjugate; dmpk; lines; nanoparticles; phage; selenium; senps; sil; use cache: admet-1023.pdf plain text: admet-1023.txt item: #5 of 245 id: admet-1034 author: Grumetto, Lucia; Russo, Giacomo title: cΔlog kwIAM: can we afford estimation of small molecules’ blood-brain barrier passage based upon in silico phospholipophilicity? date: 2021-12-15 words: 6555 flesch: 56 summary: Relationships between log BB values and c/’log kw IAM.MG (A) and c/’log kw IAM.DD2 values (B). Relationships between log BB values and log P values. keywords: bbb; brain; c/’log; data; drug; iam; kw iam; log; passage; silico; values cache: admet-1034.pdf plain text: admet-1034.txt item: #6 of 245 id: admet-1037 author: Garcia Jimenez, Diego; Rossi Sebastiano, Matteo; Caron, Giulia; Ermondi, Giuseppe title: Are we ready to design oral PROTACs®? date: 2021-08-31 words: 5744 flesch: 52 summary: Therefore, due to the inherent conformational limitations of PROTACs®, we selected a pool of 2D descriptors that provide an unequivocal starting point in the definition of PROTAC® chemical space [17]: MW as a descriptor of molecular size; a set of count descriptors related to both polar (nHAcc (also HBA), nHDon (also HBD)) and nonpolar (the number of carbon atoms, nC and the number of aromatic rings, NAR) molecular moieties; a flexibility descriptor (PHI) Subregions in the PROTACs® chemical space populated with potential oral drugs. keywords: bro5; chemical; chemistry; degraders; descriptors; drug; fig; permeability; properties; protacs; space cache: admet-1037.pdf plain text: admet-1037.txt item: #7 of 245 id: admet-1042 author: Unlu, Ozge ; Bingul, Emre; Kesi̇ci̇, Sevgi; Demirci, Mehmet title: Investigating antimicrobial features and drug interactions of sedoanalgesics in intensive care unit: an experimental study date: 2021-09-06 words: 3774 flesch: 45 summary: Abstract Study Objective: Aim of this study was to evaluate antimicrobial effects and interaction between analgesic combinations of fentanyl citrate, dexmedetomidine hydrochloride and tramadol hydrochloride on Staphylococcus aureus, Klebsiella pneumoniae, Escherichia coli, Pseudomonas aeruginosa and Candida albicans which are some of the most common nosocomial infection related microorganisms. Main Results: According to microdilution assays tramadol has shown the most efficient antimicrobial activity also it has been observed that 10 g/ml concentrated dexmedetomidine has antimicrobial effects on S. aureus, K. pneumoniae and P. aeruginosa. keywords: atcc; coli; dexmedetomidine; fentanyl; growth; hydrochloride; tramadol cache: admet-1042.pdf plain text: admet-1042.txt item: #8 of 245 id: admet-1053 author: Ahsan, Arooj; Mazhar, Bushra; Khan, Muhammad Kamran; Mustafa, Madiha; Hammad, Muhammad; Ali, Nazish Mazhar title: Bacteriocin-mediated inhibition of some common pathogens by wild and mutant Lactobacillus species and in vitro amplification of bacteriocin encoding genes date: 2021-11-14 words: 5552 flesch: 55 summary: Morphological characteristics of mutants’ v/s wild It can be seen that after mutation, the growth of different Lactobacillus strains has been increased at a high rate. Molecular characterisation of new organisation of plnEF and plw loci of bacteriocin genes harbour concomitantly in Lactobacillus plantarum I-UL4. keywords: bacteria; bacteriocin; food; gcu; inhibition; lactobacillus; ms1; ps1; ps2; strains; wild cache: admet-1053.pdf plain text: admet-1053.txt item: #9 of 245 id: admet-1078 author: Berns, Svetlana A. ; Isakova, Julia A.; Pekhtereva, Polina title: Therapeutic potential of interferon-gamma in tuberculosis date: 2022-01-14 words: 6144 flesch: 45 summary: The authors concluded that adjuvant therapy with IFN-γ, especially in an aerosol form, may be beneficial for TB patients. The number of medical institutions providing inpatient and outpatient care for TB patients has decreased, and there are overlaps in data collection and reporting [5]. keywords: complex; gamma; ifn; infection; interferon; patients; resistance; response; system; therapy; treatment; tuberculosis; type cache: admet-1078.pdf plain text: admet-1078.txt item: #10 of 245 id: admet-1137 author: Fellner, Matthias title: Newly discovered Staphylococcus aureus serine hydrolase probe and drug targets date: 2021-10-28 words: 4144 flesch: 50 summary: Such new compounds https://dx.doi.org/10.5599/admet.1137 https://doi.org/10.5599/admet.1137 http://www.pub.iapchem.org/ojs/index.php/admet/index mailto:matthias.fellner@otago.ac.nz http://creativecommons.org/licenses/by/4.0/ Matthias Fellner ADMET & DMPK 10(2) (2022) 107-114 108 have the potential for diagnosis, monitoring or treatment of S. aureus infections. In live S. aureus cells, this probe only labelled FphB; it also did not label any targets in several other bacterial pathogens and predominantly labelled FphB in live bacteria cocultured with peripheral mononuclear cells and mouse RAW264.7 macrophage cells. keywords: activity; aureus; cell; fphb; fphe; fphf; hydrolase; probe; proteins; serine; site; staphylococcus; structure cache: admet-1137.pdf plain text: admet-1137.txt item: #11 of 245 id: admet-1140 author: Martinez, Marilyn N.; Papich, Mark G.; Fahmy, Raafat title: Impact of gastrointestinal differences in veterinary species on the oral drug solubility, in vivo dissolution, and formulation of veterinary therapeutics date: 2022-01-01 words: 14128 flesch: 48 summary: Examples of how this may influence drug oral drug solubility and absorption are discussed later in this review. Although formulation comparisons are typically generated in fasted animals, we know that a prandial state can alter feline and canine oral drug absorption. keywords: absorption; admet; bile; bioavailability; canine; cats; differences; dmpk; dogs; drug; drug solubility; fasted; fed; fluid; food; formulation; gastric; gastrointestinal; horses; human; influence; papich; solubility; solubilization; species; time; transit; vet; vivo cache: admet-1140.pdf plain text: admet-1140.txt item: #12 of 245 id: admet-1164 author: Plotkin, Balbina; Konaklieva, Monika title: Impact of host factors on susceptibility to antifungal agents date: 2022-01-07 words: 5764 flesch: 54 summary: Insu RPMI RPMI + Glucose & Insulin Ratio RPMI + Gluc & Insu RPMI C. lusitaniae AmB a 0.039 (S) b 0.0195 (S) 0.5 0.0195 (S) 0.5 0.078 (S) 2 5-FC a 0.15625 (S) 0.15625 (S) 1 0.15625 (S) 1 0.00936 (S) 0.0599 Flucon a 4.0 (S) 8.0 (S) 2 2.0 (S) 0.5 16.0 (S-DD) 4 Itra a 0.5 (S-DD) b 4.0 (R) b 8 0.5 (S-DD) 1 0.0625 (S) 0.125 Micon a 0.195 (S) 0.195 (S) 1 0.195 (S) 0.0195 (S) 0.25 0.039 (S) 0.5 0.078 (S) 1 5-FC 0.78 (S) 0.39 (S) 0.5 4.99 (I) b 6.4 0.312 (S) 0.4 Flucon 2.0 (S) 8.0 (S) 4 2.0 (S) 1 8.0 (S) 4 Itra 0.25 (S-DD) 0.25 (S-DD) 1 0.25 (S-DD) 1 0.25 (S-DD) 1 Micon 0.39 (S) 0.78 (S) 2 0.39 (S) 1 0.546 (S) 0.71 C. albicans AmB 0.039 (S) 0.0195 (S) 0.5 0.0195 (S) 0.5 0.039 (S) 1 keywords: fold; glucose; insulin; medium; mic; plasma; rpmi cache: admet-1164.pdf plain text: admet-1164.txt item: #13 of 245 id: admet-1167 author: Loginova, Natalia; Gvozdev, Maxim ; Osipovich, Nikolai ; Khodosovskaya, Alina ; Koval’chuk-Rabchinskaya, Tatiana ; Ksendzova, Galina ; Kotsikau, Dzmitry ; Evtushenkov, Anatoly title: Silver(I) complexes with phenolic Schiff bases: Synthesis, anti-bacterial evaluation and interaction with biomolecules date: 2022-03-18 words: 8978 flesch: 52 summary: This resistance may be overcome by using silver complexes due to changes in their hydrophilic/lipophilic characteristics, solubility, structure and the ability of the complex to take part in exchange reactions with bioligands [2,11]. First, the phenolic ligands in metal complexes can be in different redox states depending on conditions (diamagnetic single- or double-charged anions, neutral ortho-benzoquinones or paramagnetic ortho-benzosemiquinone anion-radicals [45]. keywords: 2a–2c; activity; admet; ag(i; agnps; bases; bsa; complexes; compounds; coordination; dmpk; journal; ligands; loginova; redox; schiff; silver; silver(i; spectra; synthesis; ν(c cache: admet-1167.pdf plain text: admet-1167.txt item: #14 of 245 id: admet-1170 author: U.C., Mithin; Buragohain, Rinku; Das, Pradip; Mandal, Tapan; Hansda, Rabindra; Joardar, Siddhartha; Samanta, Indranil; Sar, Tapas title: Comparative pharmacokinetics of ceftriaxone and tazobactam (8:1) between healthy and Escherichia coli induced diarrhoeic birds date: 2022-03-12 words: 7999 flesch: 55 summary: Semilogarithmic plot of plasma concentration of ceftriaxone and tazobactam in healthy (Gr RCT-H) and ESBL E. coli infected Rhode Island Red birds (Gr RCT-D) following single intramuscular administration of ceftriaxone-tazobactam combination (8:1) at 28.125 mg kg-1. Semilogarithmic plot of plasma concentration of ceftriaxone and tazobactam in healthy (Gr BCT-H) and ESBL E. coli infected broiler birds (Gr BCT-D) following single intramuscular administration of ceftriaxone- tazobactam combination (8:1) at 28.125 mg kg-1. keywords: birds; broiler; ceftriaxone; coli; combination; esbl; h-1; island; kg-1; ml-1; red; rhode; tazobactam cache: admet-1170.pdf plain text: admet-1170.txt item: #15 of 245 id: admet-1172 author: Ozdal, Murat; Gurkok, Sumeyra title: Recent advances in nanoparticles as antibacterial agent date: 2022-02-02 words: 8397 flesch: 43 summary: [20] S.Tiwari, S. B. Jamal, S. S. Hassan, P. Carvalho, S. Almeida, D. Barh, P. Ghosh, A. Silva, T. L. P. Castro, V. Azevedo. In the light of increasing research in the field of nanomedicine, new uses of antibacterial nanoparticles will be revealed. keywords: aeruginosa; agnps; antibacterial; antibiotics; antimicrobial; bacteria; biofilm; cell; coli; effects; formation; gram; membrane; nanoparticles; nps; oxide; properties; resistance; silver; surface cache: admet-1172.pdf plain text: admet-1172.txt item: #16 of 245 id: admet-1179 author: Bogdanov, Andrei; Tsivileva, Olga ; Voloshina, Alexandra ; Lyubina, Anna; Amerhanova, Syumbelya; Burtceva, Ekaterina; Bukharov, Sergey; Samorodov, Alexander; Pavlov, Valentin title: Synthesis and diverse biological activity profile of triethylammonium isatin-3-hydrazones date: 2022-01-13 words: 8825 flesch: 58 summary: The progressing number of works on synthetic procedures [3] and the studies of this heterocycle push researchers in this area to publish generalized data on one or another type of biological activity [4-7]. A survey on the characterization and biological activity of isatin derivatives. keywords: activity; cells; ch2; ch3; compounds; isatin; nmr; synthesis cache: admet-1179.pdf plain text: admet-1179.txt item: #17 of 245 id: admet-1183 author: Amponsah, Seth K. ; Boadu, Joseph A. ; Dwamena, Daniel K. ; Opuni, Kwabena F.M. title: Bioanalysis of aminoglycosides using high-performance liquid chromatography date: 2022-01-11 words: 28196 flesch: 80 summary: Rapid quantification of the aminoglycoside arbekacin in serum using high performance liquid chromatography–tandem mass spectrometry. High performance liquid chromatography: A versatile tool for assaying antiepileptic drugs in biological matrices. keywords: c n; ci n; e d; e h; e m; e n; e o; e s; e ti; g e; m h; m ic; m m; m p; m s; m y; n .i; n ce; n d; n g; n m; n n; n p; n s; n t; n ta; n te; o b; o m; o n; p e; r e; ri n cache: admet-1183.pdf plain text: admet-1183.txt item: #18 of 245 id: admet-1209 author: Kansy, Manfred; Caron, Giulia title: New therapeutic modalities in drug discovery and development: Insights & opportunities date: 2021-12-15 words: 1463 flesch: 34 summary: The study of the statistics of new drug registrations over time shows an interesting pattern. Certainly, small molecules still make up the majority of new drug market introductions, and their urgent need in the treatment of newly discovered diseases and the improvement of current therapies is impressively demonstrated during the severe ongoing Covid 19 pandemic. keywords: admet; discovery; dmpk; drug; therapeutic cache: admet-1209.pdf plain text: admet-1209.txt item: #19 of 245 id: admet-1215 author: Wang, Guangshun; Mechesso, Abraham Fikru title: Realistic and critical review of the state of systemic antimicrobial peptides : Antimicrobial peptides with systemic efficacy date: 2022-01-20 words: 10033 flesch: 61 summary: Keywords Antibiotics; antimicrobial peptides; peptide design; MIC; PK; PD; systemic efficacy; toxicity; intravenous injection 1. Systemic efficacy of antimicrobial peptides While most candidates are developed for topical use, some laboratories have observed systemic efficacy for designed peptides (Table 1). keywords: antimicrobial; e d; e m; e n; e o; e p; ic e; l o; m g; n d; n n; n s; n t; o n; peptide; s u cache: admet-1215.pdf plain text: admet-1215.txt item: #20 of 245 id: admet-123 author: Weitner, Tin; Batinić-Haberle, Ines title: Electrochemistry of redox-active Mn porphyrin-based SOD mimic MnTnBuOE-2-PyP5+ - Study of Redox Species Involved in ROS/RNS Scavenging date: 2014-09-16 words: 3055 flesch: 59 summary: Physicochemical properties of redox-active Mn porphyrin-based SOD mimics MnTE-2-PyP 5+ and MnTnBuOE-2-PyP 5+ . Bioavailability of redox-active Mn porphyrin-based SOD mimics MnTE-2-PyP 5+ and MnTnBuOE-2-PyP 5+ , demonstrated as 24-hour dose-adjusted AUC values: raw AUC values have been divided by dose (10 mg/kg for MnTE-2-PyP 5+ and 2 mg/kg for MnTnBuOE-2-PyP 5+ ). keywords: batinic; haberle; pyp cache: admet-123.pdf plain text: admet-123.txt item: #21 of 245 id: admet-1271 author: Gigante, Valeria; Sati, Hatim; Beyer, Peter title: Recent advances and challenges in antibacterial drug development date: 2022-03-04 words: 2676 flesch: 31 summary: The analysis covers traditional direct-acting small molecules and nontraditional antibacterial agents in clinical and preclinical development worldwide. Designing development programs for nontraditional antibacterial agents. keywords: agents; amr; development; drug; global; health; pipeline cache: admet-1271.pdf plain text: admet-1271.txt item: #22 of 245 id: admet-1272 author: Newman, David title: Old and modern antibiotic structures with potential for today’s infections date: 2022-03-04 words: 7220 flesch: 50 summary: This short review demonstrates how modern synthetic chemistry, when applied to either modification of current resistant antibiotics such as glycopeptides, or production of novel peptidic agents based on natural product sourced antimicrobial peptides (AMPs) and other potential initial peptide-based agents from genomic searches and baiting techniques, have produced active agents of significant utility. Received: January 31, 2022; Revised: February 13, 2022; Available March 04, 2022 Abstract Due to the lack of new antibiotics with efficacy against the ESKAPE and other resistant microbes, coupled to the demise of major pharmaceutical company antibiotic discovery programs, due to a number of factors but mainly ROI calculations and the lack of efficacy of combinatorial chemistry as a substitute, the search for novel antibiotics may well have moved to the utilization of older structures with significant synthetic chemistry input. keywords: admet; agents; antibiotics; dmpk; gram; group; http://dx.doi.org/10.5599/admet.1272; microbes; molecules; resistance; review; structures; synthesis; vancomycin cache: admet-1272.pdf plain text: admet-1272.txt item: #23 of 245 id: admet-130 author: Varadi, Gyula; Zhu, Zhen; Carter, Stephen G. title: Efficient Transdermal Delivery of Benfotiamine in an Animal Model date: 2015-01-09 words: 4996 flesch: 58 summary: We could not determine the significance of the increase in skin tissue thiamine level after 24 hrs with treatment of 3 % solubilized benfotiamine formulation due to the limited number of animal subjects involved in this experiment (N=2), however, the treatment with the 5% microcrystalline benfotiamine cream formulation resulted in more robust enhancement in skin tissue thiamine level and this value appeared significant when compared to non-treated control (p=0.03) (Figure 3C). As shown in Figure 3A, BFT and S-benzoyl thiamine skin level (stratum corneum removed) was 1.64 nmol/g and 1,492.33 nmol/g respectively. keywords: application; benfotiamine; formulation; level; skin; thiamine; tissue; topical cache: admet-130.pdf plain text: admet-130.txt item: #24 of 245 id: admet-1315 author: Silver, Lynn title: Recent advances and challenges in antibacterial drug development; The editorial date: 2022-03-04 words: 834 flesch: 36 summary: Published: March 4, 2022 There is a continuing need for new antibacterial drugs to deal with the burgeoning of bacterial pathogens resistant to the existing armamentarium of antibacterial drugs, compromising their effectiveness; furthermore, emerging pathogens are now considered to be a major microbiologic public health threat. Recent advances and challenges in antibacterial drug development: The editorial doi: http://doi.org/10.5599/admet.1315 89 ADMET & DMPK 10(2) (2022) 89-90; doi: http://dx.doi.org/10.5599/admet.1315 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Editorial Recent advances and challenges in antibacterial drug development: Editorial Lynn Silver LL Silver Consulting, New Jersey, United States; silverly@comcast.net Received: March 1, 2022; Revised: March 1, 2022; keywords: admet; antibacterial; dmpk; drug cache: admet-1315.pdf plain text: admet-1315.txt item: #25 of 245 id: admet-1317 author: Ghazi, Riyam Faisal; Al-Mayahy, Mohammed Hussain title: Levothyroxine sodium loaded dissolving microneedle arrays for transdermal delivery date: 2022-05-21 words: 8744 flesch: 54 summary: Digital microscope images of human skin following the application of HA MN arrays and staining with methylene blue dye showing the pores formed by different formulas, where (a) represents F11, (b) F10, (c) F9 and (d) F8. The results obtained from this permeation study suggest the successful application of HA MN arrays in the delivery of LT-4 sodium. keywords: application; arrays; delivery; dissolving; drug; f11; insertion; lt-4; microneedles; mn arrays; mns; polymer; skin; sodium; study; transdermal cache: admet-1317.pdf plain text: admet-1317.txt item: #26 of 245 id: admet-1335 author: M Shanthappa, Pallavi; Kumar, Rakshitha title: ProAll-D: protein allergen detection using long short term memory - a deep learning approach date: 2022-08-21 words: 4082 flesch: 44 summary: So, LSTM has been considered for protein allergen prediction. ProAll-D: protein allergen detection using long short term memory - a deep learning approach doi: https://doi.org/10.5599/admet.1335 231 ADMET & DMPK 10(3) (2022) 231-240; doi: https://doi.org/10.5599/admet.1335 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Original scientific paper ProAll-D: protein allergen detection using long short term memory - a deep learning approach Pallavi M. Shanthappa*, Rakshitha Kumar* Department of Computer Science, Amrita School of Arts and Sciences, Mysuru Campus, Amrita Vishwa Vidyapeetham, India *Corresponding Authors: E-mail: palls.ms@gmail.com; rakshitha.k.k1999@gmail.com. keywords: allergenicity; allergens; analysis; classification; classifier; cross; learning; lstm; model; prediction; protein; sequence cache: admet-1335.pdf plain text: admet-1335.txt item: #27 of 245 id: admet-142 author: Wakuda, Hirokazu; Miyauchi, Shino; Maruyama, Kana; Kagota, Satomi; Nakamura, Kazuki; Umegaki, Keizo; Yamada, Shizuo; Shinozuka, Kazumasa title: Differential effects of mitogen-activated protein kinase pathway inhibitors on P-glycoprotein activation date: 2015-03-31 words: 2725 flesch: 64 summary: Changes in the fluorescence of residual rhodamine 123, a marker of P-gp activity, in the apical region of Caco-2 cells were measured in the presence of MAPK pathway inhibitors using time-lapse confocal laser scanning microscopy at 0, 10, 20, 30, and 60 min. Significant differences were observed between the fluorescence levels of control cells and cells treated with SB203580 for 20, 30, or 60 min. Influence of MAPK pathway inhibitors on the time-dependent decrease in residual rhodamine 123 fluorescence in the apical region of Caco-2 cells, measured by time-lapse confocal laser scanning microscopy. keywords: activity; cells; inhibitor; mapk; pathway; sb203580 cache: admet-142.pdf plain text: admet-142.txt item: #28 of 245 id: admet-1427 author: Nakatani, Nanami; Sugano, Kiyohiko title: Effect of divalent and trivalent metal ions on artificial membrane permeation of fluoroquinolones date: 2022-09-07 words: 3987 flesch: 58 summary: Abstract The purpose of the present study was to evaluate the predictability of PAMPA for the effect of metal ions on the bioavailability of fluoroquinolones (FQ). In the absence of metal ions, FQ showed relatively high permeability (> 5 × 10-6 cm/sec) in SL-PAMPA despite their hydrophilic and zwitterionic properties. keywords: drug; effect; fqs; ions; log; membrane; metal; pampa; permeability; permeation; study cache: admet-1427.pdf plain text: admet-1427.txt item: #29 of 245 id: admet-144 author: Camenisch, Gian; Riede, Julia; Kunze, Annett; Huwyler, Jörg; Poller, Birk; Umehara, Kenichi title: The extended clearance model and its use for the interpretation of hepatobiliary elimination data date: 2015-03-31 words: 5534 flesch: 40 summary: Keywords extended clearance concept classification system; hepatic elimination; passive permeability; transporters Extended clearance model Historically, hepatic clearance models assumed that (i) the unbound drug concentration in blood is determining the hepatic clearance (metabolism and/or biliary excretion) and that (ii) there is no membrane transport barrier limiting access to the enzymes or transporters in the hepatocyte. Hepatic versus non-hepatic elimination Figure 2 (panel C) illustrates the relationship between passive sinusoidal uptake (PSinf,pas) and the observed (in vivo) fractional contribution of hepatic clearance to overall drug elimination fnh. keywords: clearance; compounds; drug; elimination; fig; hepatic; metabolism; psinf cache: admet-144.pdf plain text: admet-144.txt item: #30 of 245 id: admet-1452 author: Mano, Takashi title: Ten years for PhysChem Forum-Japan (PCF-J) date: 2022-08-16 words: 1045 flesch: 37 summary: PhysChem Forum Japan (PCF-J) meeting on 25th Feb. 2014 (a permission of the use of “PhysChem Forum” was granted by the ‘European’ PhysChem Forum in advance). Keywords Physical-chemical property; oral absorption; PhysChem Forum; International Association of Physical Chemists; Konstantin Tsinman. keywords: forum; pcf; physchem cache: admet-1452.pdf plain text: admet-1452.txt item: #31 of 245 id: admet-1465 author: Kozlina, Filip; Meštrović, Ivan; Novak, Viktor; Marjanović, Nikola; Cetina-Cizmek, Biserka title: Development of fiber optic in vitro release testing method for dexamethasone release from the oil solutions date: 2022-10-11 words: 7107 flesch: 47 summary: Results of partitioning study for DEX test solutions (SD – standard deviation, n=3). This article presents the development of a new IVR method for oil solutions using a dialysis membrane and USP II apparatus coupled to a fiber optic UV-Vis spectrometer. keywords: dex; drug; isopropanol; ivr; medium; method; oil; release; solubility; solutions; test cache: admet-1465.pdf plain text: admet-1465.txt item: #32 of 245 id: admet-147 author: Scheler, Stefan; Fahr, Alfred; Liu, Xiangli title: Linear combination methods for prediction of drug skin permeation date: 2015-01-09 words: 12266 flesch: 58 summary: i Meperidine 16.9 4.0 7.2 j -2.43 d,e,a,b cation 1.62 o Methacrylic acid 16.9 5.0 10.9 j -2.58 a anion -2.20 o Methanol 15.1 12.3 22.3 k -3.14 d,e,a,f,b,p neutral -0.74 d,e Methyl 4-hydroxybenzoate 18.2 5.6 14.7 j -1.92 d,e,a,f,b,p neutral 1.96 d,e,c,f,b Methyl acrylate 15.3 6.7 9.4 k -2.68 a neutral 0.79 1,1,1-Trichloroethane 17.7 9.9 3.5 j -2.34 a,b neutral 2.49 b,c 1,3-Dichloropropene 16.6 8.2 2.9 j -2.00 a neutral 1.82 o 17-Hydroxyprogesterone 18.4 4.2 9.2 j -3.22 d,e,a neutral 2.74 d,e 2,3-Butanediol 15.7 7.8 21.0 j -4.17 d,e,a,f,p neutral -0.92 d,e,c,f 2,4,6-Trichlorophenol 19.6 8.7 13.1 j -1.23 d,e,a,f,b anion 2.70 o 2,4-Dichlorophenol 21.3 8.3 13.6 j -1.22 d,e,a,f,b neutral 3.10 d,e,c,f,b 2-Butoxyethanol 15.8 4.9 13.2 j -2.85 a neutral 0.80 keywords: anion; cation; compounds; corneum; data; hansen; journal; lekc; log; mpa; neutral; parameters; skin; solubility; stratum cache: admet-147.pdf plain text: admet-147.txt item: #33 of 245 id: admet-150 author: Sinkó, Bálint; Vizserálek, Gábor; Takács-Novák, Krisztina title: Skin PAMPA: Application in practice date: 2015-01-09 words: 3726 flesch: 50 summary: In a paper published in 2013, Vizserálek and co-workers investigated the effect of incubation temperature on permeability using Skin PAMPA model among others [20]. Good agreement was found between Franz cell and Skin PAMPA results in terms of ranking order the samples, however Skin PAMPA model provided higher permeation results compared to human skin data. keywords: compounds; data; human; membrane; model; pampa; permeability; results; skin; study; transdermal cache: admet-150.pdf plain text: admet-150.txt item: #34 of 245 id: admet-154 author: Garg, Tripta; Jaggi, Manu; Khar, Roop K.; Talegaonkar, Sushama title: P-glycoprotein-dependent pharmacokinetics of irinotecan and its active metabolite, SN-38 in rats: Effect of verapamil date: 2015-03-31 words: 3413 flesch: 56 summary: The pre- treatment group received oral verapamil (25 mg/kg), 2 h prior to irinotecan administration. For dose optimization study, the bioavailability and pharmacokinetic parameters were studied in rats after oral administration of irinotecan at three doses (i.e. 20, 40 and 80 mg/kg) alone and in combination with verapamil (25 mg/kg, oral). keywords: administration; irinotecan; oral; rats; verapamil cache: admet-154.pdf plain text: admet-154.txt item: #35 of 245 id: admet-155 author: Cernikova, Aneta; Opatrilova, Radka; Bobal, Pavel; Jampilek, Josef title: Rapid Screening of Permeation of Rutin through Skin Using Alaptide Enantiomers date: 2015-01-09 words: 3025 flesch: 53 summary: In vitro transdermal permeation experiments Skin samples were obtained from porcine ear. Skin samples were slowly thawed (at 4 °C overnight and then at ambient temperature) before each experiment. keywords: alaptide; carboxymethyl; cellulose; enantiomers; gel; permeation; rutin; skin; time cache: admet-155.pdf plain text: admet-155.txt item: #36 of 245 id: admet-1556 author: Avdeef, Alex title: In memoriam - Konstantin Tsinman (1968 - 2020) date: 2022-12-06 words: 1294 flesch: 61 summary: In memoriam: Konstantin Tsinman (1968 - 2020) doi: https://doi.org/10.5599/admet.1556 241 ADMET & DMPK 10(4) (2022) 241-244; doi: https://doi.org/10.5599/admet.1556 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index In memoriam Konstantin Tsinman (1968 - 2020) Alex Avdeef, PhD, FAAPS, Cofounder of Pion Inc. In-ADME Research, 1732 First Avenue #102, New York, NY 10128 USA; alex@in-adme.com Dr. Konstantin Tsinman, Chief Scientific Officer at Pion Inc., succumbed after a three-week struggle, to the ravages of Covid-19 infection on Friday, 24 April 2020. keywords: https://doi.org/10.5599/admet.1556; konstantin; pion; research cache: admet-1556.pdf plain text: admet-1556.txt item: #37 of 245 id: admet-1568 author: Avdeef, Alex title: Thickness of the aqueous boundary layer in stirred microtitre plate permeability assays (PAMPA and Caco-2), based on the Levich equation date: 2022-12-06 words: 1851 flesch: 63 summary: Aqueous boundary layer permeability data From Eqs. 622 0.737 d 0.222 22 a PABL is aqueous boundary layer permeability determined by the pKaflux method [2,8,9]. keywords: layer; pampa; permeability; stirring cache: admet-1568.pdf plain text: admet-1568.txt item: #38 of 245 id: admet-1570 author: Levitt, David G.; Levitt, Michael D. title: Development and application of a simple physiologically based pharmacokinetic model that quantitatively describes the distribution and elimination of the commonly measured proteins date: 2023-01-26 words: 12081 flesch: 51 summary: Comparison of PK physiological protein model (line) for ALT bolus IV injection versus experimental data (solid circles) in dog. From the medical care standpoint, the important question is to what extent can alterations in these normal distribution and elimination kinetics produce clinically relevant but frequently unrecognized changes in plasma protein concentrations. keywords: albumin; alkaline; compartment; concentration; data; dog; figure; fit; human; levitt; liver; lymph; model; parameters; phosphatase; plasma; protein; rate; table; time; tissue cache: admet-1570.pdf plain text: admet-1570.txt item: #39 of 245 id: admet-1575 author: Gupta, Yachana; Ghrera, Aditya Sharma title: Development of conducting paper-based electrochemical biosensor for procalcitonin detection date: 2023-06-04 words: 6126 flesch: 45 summary: Conducting paper based sensor for cancer biomarker detection. PSS nanoparticles: synthesis and properties. keywords: anti; aunp; bioelectrode; biosensor; bsa; cfp; current; detection; electrochemical; electrode; figure; nanoparticles; paper; pct; pedot; procalcitonin; pss cache: admet-1575.pdf plain text: admet-1575.txt item: #40 of 245 id: admet-1584 author: Meoipun , Adison; Kaewjua, Kantima; Chailapakul , Orawon; Siangproh, Weena title: A simple and fast flow injection amperometry for the determination of methimazole in pharmaceutical preparations using an unmodified boron-doped diamond electrode date: 2023-06-04 words: 6010 flesch: 48 summary: The analytical methods used for MMI determination are described, including thin-layer chromatography [5], high-performance liquid chromatography with tandem mass spectrometry [6], ultraviolet detection Unfortunately, MMI oxidation at the GCE generally has a weak electrochemical response. keywords: analysis; bdde; detection; determination; electrode; fia; figure; flow; methimazole; method; mmi; mol; phosphate; solution cache: admet-1584.pdf plain text: admet-1584.txt item: #41 of 245 id: admet-1586 author: Tanaka, Hironori; Miyano, Tetsuya; Ueda, Hiroshi title: Dissolution-permeation of hot-melt extruded amorphous solid dispersion comprising an experimental grade of HPMCAS date: 2023-07-24 words: 7150 flesch: 50 summary: The Raman spectra of crystalline and amorphous IMC were measured using a RAMANtouch laser Raman microscope (Nanophoton Corporation, Osaka, Japan). The images were drawn using the peak ratio of crystalline and amorphous IMC; the lower intensity is represented as dark gray and reflects crystalline IMC. keywords: amorphous; crystalline; crystalline imc; dispersion; dissolution; drug; extrusion; figure; hpmcas; imc; melt; min; permeation; pharmaceutics; process; temperature cache: admet-1586.pdf plain text: admet-1586.txt item: #42 of 245 id: admet-159 author: Bates, Christopher A; Fu, Sherleen; Ysselstein, Daniel; Rochet, Jean-Christophe; Zheng, Wei title: Expression and Transport of a-Synuclein at the Blood-Cerebrospinal Fluid Barrier and Effects of Manganese Exposure date: 2015-03-31 words: 8700 flesch: 64 summary: ADMET & DMPK 3(1) (2015) 15-33 Effects of manganese exposure on expression and transport of -synuclein doi: 10.5599/admet.3.1.159 29 Quantification of a-Syn levels in chamber cells did not reveal any significant changes after Mn exposure. Thioflavin T (ThioT) has been used extensively in previous studies to assess metal-induced aggregation of a- Syn keywords: bcsfb; cells; chamber; data; exposure; expression; fig; inner; mn exposure; plexus; primary; study; syn; transport; z310 cache: admet-159.pdf plain text: admet-159.txt item: #43 of 245 id: admet-1593 author: Mousazadeh, Farideh; Baghelani, Yar-Mohammad; Rahimi, Shamsi title: Recent advances in nanomaterials-based electrochemical sensors for tramadol analysis date: 2023-06-03 words: 10162 flesch: 39 summary: The researchers are continuously putting their efforts into improving the sensitivity and selectivity of electrochemical sensors. Electrochemical sensors and biosensors integrated with nanostructured materials were employed as powerful analytical devices owing to numerous advantages such as rapid response, high performance, cost-effective, high sensitivity and selectivity by signal amplification not only via the catalytic activity and high conductivity but also by facilitating the immobilization of chemical and biological reagents on the sensor surface keywords: acetaminophen; analysis; carbon; chemical; chemistry; cpe; detection; determination; electrode; gce; journal; limit; modified; mwcnts; nanomaterials; nps; oxide; pharmaceutical; samples; sensor; surface; tramadol cache: admet-1593.pdf plain text: admet-1593.txt item: #44 of 245 id: admet-161 author: Barve, Kalyani; Ruparel, Kushal title: Effect of Bioenhancers on Amoxicillin bioavailability date: 2015-03-31 words: 3128 flesch: 55 summary: Quantitative estimation of Ginger resin: Ginger resin sample was sent to Natural Remedies Pvt. Chemicals: Amoxicillin trihydrate, Atenolol and Propranolol hydrochloride were obtained as gift samples from IPCA laboratories, Mumbai. keywords: amoxicillin; drug; ginger; min; permeability; piperine; resin; trihydrate cache: admet-161.pdf plain text: admet-161.txt item: #45 of 245 id: admet-162 author: Lazarowski, Alberto; Czornyj, Liliana; Rocha, Luisa title: The complexity of roles of P-glycoprotein in refractory epilepsy: Pharmacoresistance, epileptogenesis, SUDEP and relapsing marker after surgical treatment date: 2015-07-01 words: 5915 flesch: 54 summary: Consequently, how much time P-gp can be expressed in brain cells after an initial inducer insult? In these cases, multidrug-ABC-transporters expressed at blood brain barrier, brain tumor cells and tumor-surrounding cells, prevent the access of antiepileptic drugs into brain parenchyma, and patients develop a refractory phenotype. keywords: abc; aeds; brain; cells; drug; epilepsy; expression; lazarowski; membrane; patients; refractory; seizures; transporters cache: admet-162.pdf plain text: admet-162.txt item: #46 of 245 id: admet-1622 author: Serajuddin, Abu title: Challenges, current status and emerging strategies in the development of rapidly dissolving FDM 3D-printed tablets: An overview and commentary date: 2023-01-01 words: 13114 flesch: 47 summary: The significance of rapid drug release in drug therapy will also be discussed, which will then be followed by the discussion of various strategies employed to increase drug release rates from FDM 3D-printed tablets. These challenges are discussed in this article with a special focus on drug release rates since FDM 3D-printing usually leads to the preparation of slow-release tablets while the rapid release from dosage forms is often desired for optimal therapeutic outcomes of new drug candidates. keywords: 3d printing; acid; development; dissolution; dissolving; drug; drug release; fdm 3d; filaments; increase; journal; kollidon; miscibility; pharmaceutical; polymer; printing; rates; release; serajuddin; tablets cache: admet-1622.pdf plain text: admet-1622.txt item: #47 of 245 id: admet-1629 author: Hanifa Lestari, Tias Febriana; Setiyono, Riyanto; Tristina, Nina; Sofiatin, Yulia; Hartati, Yeni Wahyuni title: The optimization of electrochemical immunosensors to detect epithelial sodium channel as a biomarker of hypertension date: 2023-06-04 words: 8224 flesch: 47 summary: SPCE Modification Stage Current, μA Resistance, Ω SPCE Bare 31.355 0.767 SPCE-Au 77.298 0.290 SPCE-Au/Cysteamine 67.363 0.445 SPCE-Au/Cysteamine/Glutaraldehyde 47.375 1.027 SPCE-Au/Cysteamine/Glutaraldehyde/Anti-ENaC 31.866 1.150 SPCE Bare 31.355 0.767 https://doi.org/10.5599/admet.1629 T. F.H. Lestari et al. ADMET & DMPK 11(2) (2023) 211-226 220 Morphological characterization of ENaC immunosensors with a scanning electron microscope SPCE surfaces before and after being modified with gold nanoparticles were characterized using SEM. SPCE surfaces before and after modified gold nanoparticles were observed by SEM (Scanning Electron Microscope) and characterized using electrochemical impedance spectroscopy (EIS). keywords: anti; carbon; characterization; concentration; current; cysteamine; electrode; enac; glutaraldehyde; gold; hypertension; immunosensor; nanoparticles; protein; response; sodium; solution; spce; surface cache: admet-1629.pdf plain text: admet-1629.txt item: #48 of 245 id: admet-163 author: Alriquet, Marion; Sevin, Karine; Gaborit, Alexandre; Comby, Pierre; Ruty, Bernard; Osman-Ponchet, Hanan title: Characterization of SLC transporters in human skin date: 2015-03-31 words: 4195 flesch: 55 summary: The aim of this work was to compare the expression in human skin (vs human hepatocytes and kidney) of SLC transporters included in the EMA guidance as the most likely clinical sources of drug interactions. Modulation of SLC47A1 and SLC47A2 (MATE1 and MATE2) expression was analyzed after treatment of human skin in organ-culture with rifampicin and UV irradiation. keywords: culture; drug; expression; hepatocytes; human; kidney; mate1; rifampicin; skin; slc; transporters cache: admet-163.pdf plain text: admet-163.txt item: #49 of 245 id: admet-1650 author: Abu Rumaila , Aya; Abu Rumaila, Basima; Masoud , Wafa; Ruiz-Canales , Antonio; Abu-Khalaf, Nawaf title: Electronic tongue for determining the limit of detection of human pathogenic bacteria date: 2023-06-04 words: 5446 flesch: 52 summary: Sequence identification BLASTn alignment of the 16S rRNA gene sequences of E.coli and S.aureus bacterial samples are shown in Figure 4 and Figure 5, respectively. The research investigated using Astree II Alpha MOS ET to determine the limit of early detection and diagnosis of food- borne human pathogenic bacteria and to recognize unknown bacterial samples relying on pre-stored models. keywords: abu; bacterial; dilution; e.coli; figure; food; incubation; lod; model; s.aureus; samples; tongue cache: admet-1650.pdf plain text: admet-1650.txt item: #50 of 245 id: admet-1661 author: Kanevskiy , Matvey; Kosheleva, Irina; Menukhov, Vladislav; Zhdanova, Elizaveta; Borisova, Svetlana; Burygin , Gennadiy; Konnova , Svetlana; Bunin, Viktor; Guliy, Olga title: Use of Azospirillum baldaniorum cells in quercetin detection date: 2023-06-04 words: 6948 flesch: 46 summary: ADMET & DMPK 11(2) (2023) 277-291 Quercetin detection with Azospirillum cells doi: https://doi.org/10.5599/admet.1661 283 Phase-contrast microscopy To confirm the inhibition of A. baldaniorum cell growth by quercetin at 50 and 100 μM, we used phase- contrast light microscopy. ADMET & DMPK 11(2) (2023) 277-291 Quercetin detection with Azospirillum cells doi: https://doi.org/10.5599/admet.1661 285 EO analysis of Azospirillum cell suspensions Because flavonoids may damage the cell surface of bacteria, we used EO analysis to confirm the results obtained. keywords: analysis; azospirillum; baldaniorum; cell; detection; determination; effect; figure; flavonoids; impedance; journal; naringenin; quercetin; rutin; sp245 cache: admet-1661.pdf plain text: admet-1661.txt item: #51 of 245 id: admet-167 author: Wagh, Pankaj; Naik, Jitendra B title: Formulation and characterization of ketoprofen embedded polycaprolactone microspheres using solvent evaporation method date: 2015-07-01 words: 4261 flesch: 66 summary: The purpose of the present study was to prepare KFN microspheres by using solvent evaporation method and to study the effect of drug-polymer concentration on drug release. Fig. 1 shows the schematic representation of formulation of KFN microspheres. keywords: -1 -1; drug; factors; kfn; microspheres; pcl; release; value cache: admet-167.pdf plain text: admet-167.txt item: #52 of 245 id: admet-1682 author: Pitakrut, Sudarut; Sanchayanukun, Phetlada; Muncharoen, Sasithorn title: Determination of salicylic acid content in pharmaceuticals using chitosan@Fe3O4/CPE electrode detected by SWV technique date: 2023-06-04 words: 4393 flesch: 52 summary: It was discovered that the optimum conditions were a two- linearity range of SA determination, 1-100 and 100-400 M. The limit of detection (LOD) and the limit of quantitation (LOQ) for SA are 0.57 M and 0.90 M, respectively. Hence, the notable aim of this work is to use the magnetite nanoparticles coated with chitosan (Chitosan@Fe3O4/CPE) as the working electrode to enhance the analytical efficiency [19] for SA determination in wart treatment pharmaceuticals. keywords: acid; analysis; carbon; chitosan@fe3o4; cpe; determination; electrode; figure; nanoparticles cache: admet-1682.pdf plain text: admet-1682.txt item: #53 of 245 id: admet-169 author: Honeywell, Richard; Fatmawati, Christien; Buddha, Marita; Hitzerd, Sarina; Kathman, Ietje; Peters, Godefridus title: Adaptation of a human gut epithelial model in relation to the assessment of clinical pharmacokinetic parameters for selected tyrosine kinase inhibitors date: 2015-03-31 words: 7908 flesch: 50 summary: Drug transport between cellular compartments involves bidirectional processes. The Caco-2 cell monolayer transwell system with a 3-day culture system proved to be very adaptable to study drug transport and will be very useful to investigating the role of drug transporters using a blocker like probenecid (blocker of ABCC) and verapamil (blocker of ABCB1), that would contribute important overview of drug transporters involved in transport of TKIs. keywords: addition; cell; compartment; concentration; drug; erlotinib; gefitinib; ko143; mass; medium; model; monolayer; nan3; system; transport cache: admet-169.pdf plain text: admet-169.txt item: #54 of 245 id: admet-1691 author: Mohammadzadeh Jahani, Peyman; Jafari, Maedeh; Nazari Ravari, Farhad title: CuFe2O4 nanoparticles-based electrochemical sensor for sensitive determination of the anticancer drug 5-fluorouracil date: 2023-06-04 words: 4633 flesch: 43 summary: Application of a nanosensor based on MWCNT‐sodium dodecyl sulphate modified electrode for the analysis of a novel drug, alpha‐ hydrazinonitroalkene in human blood serum. https://doi.org/10.1016/j.molliq.2021.115768 [9] P. R. S. Teixeira, A. S. D. N. M. Teixeira, E. A. D. O. Farias, E. C. da Silva Filho, H. N. da Cunha, J. R. dos Santos Júnior, C. Eiras. keywords: carbon; cufe2o4; detection; determination; electrochemical; electrode; figure; fluorouracil; journal; nanoparticles; nps; oxidation; sensor; spge cache: admet-1691.pdf plain text: admet-1691.txt item: #55 of 245 id: admet-1702 author: Mohammadzadeh Jahani, Peyman; Jafari, Maedeh; Ahmadi, Sayed Ali title: Voltammetric determination of vitamin B6 in the presence of vitamin C based on zinc ferrite nano-particles modified screen-printed graphite electrode date: 2023-06-04 words: 4891 flesch: 40 summary: Voltammetric determination of vitamin B6 in the presence of vitamin C based on zinc ferrite nanoparticles modified screen-printed graphite electrode doi: https://doi.org/10.5599/admet.1702 251 ADMET & DMPK 11(2) (2023) 251-261; doi: https://doi.org/10.5599/admet.1702 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Original scientific paper Voltammetric determination of vitamin B6 in the presence of vitamin C based on zinc ferrite nano-particles modified screen- printed graphite electrode Peyman Mohammadzadeh Jahani1, Maedeh Jafari2 and Sayed Ali Ahmadi*3 Abstract The zinc ferrite nano-particles (ZnFe2O4) modified screen-printed graphite electrode (ZnFe2O4/SPGE) was used for the voltammetric determination of vitamin B6 in real samples, using differential pulse voltammetry (DPV). keywords: carbon; chemical; determination; electrode; journal; presence; sensor; spge; vitamin; vitamin b6; znfe2o4 cache: admet-1702.pdf plain text: admet-1702.txt item: #56 of 245 id: admet-1703 author: Fazeli, Mahboobeh; Akbarzadeh-T, Niloufar title: Electrochemical sensor for determination of butylated hydroxyanisole in real samples using glassy carbon electrode modified by [Co(HL)2Cl2] nano-complex date: 2023-06-04 words: 6811 flesch: 49 summary: The coordination tetrahedron formed by chloride anions and the ligand with higher occupancy has only minor distortions from the ideal values with Co–Cl1 bond lengths at 2.2505(5) Å and Co–O1a bond lengths at http://dx.doi.org/10.5599/admet.1703 M. Fazli and N. Akbarzadeh-T. ADMET & DMPK 11(2) (2023) 185-199 190 1.9618(16) SEM images of the nanocrystal complex (2) http://dx.doi.org/10.5599/admet.1703 M. Fazli and N. Akbarzadeh-T. ADMET & DMPK 11(2) (2023) 185-199 192 Electrochemical behavior of BHA at the surface of various electrodes According to our knowledge, the electrooxidation of BHA is closely related to the pH value of the solution (Scheme 2). keywords: base; bha; carbon; chemistry; co(hl)2cl2; complex; determination; electrode; figure; food; gce; journal; ligand; nano; samples; schiff; sensor cache: admet-1703.pdf plain text: admet-1703.txt item: #57 of 245 id: admet-1705 author: Karami-Kolmoti , Parisa; Zaeimbashi, Reza title: An electrochemical sensing platform based on a modified carbon paste electrode with graphene/Co3O4 nanocomposite for sensitive propranolol determination date: 2023-06-04 words: 4457 flesch: 36 summary: Electrochemical determination of propranolol, acetaminophen and folic acid in urine, and human plasma using Cu2O–CuO/rGO/CPE. As shown in Figure 2, in comparison to the bare CPE (a), Gr-Co3O4 NC/CPE (b) presents a well- defined Irreversible oxide peak with a higher current signal (propranolol concentration equal to 100.0 µM). keywords: carbon; chemical; co3o4; cpe; detection; determination; electrode; graphene; journal; nanocomposite; paste; propranolol; sensor cache: admet-1705.pdf plain text: admet-1705.txt item: #58 of 245 id: admet-1706 author: Mohammadnavaz , Arefeh; Garkani, Fariba title: Voltammetric determination of hydrochlorothiazide at a modified carbon paste electrode with polypyrrole nanotubes date: 2023-06-04 words: 4632 flesch: 39 summary: [23] Z. Taleat, M. M. Ardakani, H. Naeimi, H. Beitollahi, M. Nejati, H. R. Zare. Flower-like CuO/polyaniline composite for electrochemical determination of hydrochlorothiazide. keywords: carbon; chemical; chemistry; cpe; detection; determination; electrode; figure; hctz; hydrochlorothiazide; journal; nts; ppy; sensor cache: admet-1706.pdf plain text: admet-1706.txt item: #59 of 245 id: admet-1709 author: Laghlimi, Charaf; Moutcine, Abdelaziz; Chtaini, Abdelilah; Isaad, Jalal; Soufi, Adil; Ziat, Younes; Amhamdi, Hassan; Belkhanchi, Hamza title: Recent advances in electrochemical sensors and biosensors for monitoring drugs and metabolites in pharmaceutical and biological samples date: 2023-06-04 words: 12833 flesch: 45 summary: Recent advances in electrochemical sensors and biosensors for monitoring drugs and metabolites in pharmaceutical and biological samples doi: https://doi.org/10.5599/admet.1709 151 ADMET & DMPK 11(2) (2023) 151-173; doi: https://doi.org/10.5599/admet.1709 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Review Recent advances in electrochemical sensors and biosensors for monitoring drugs and metabolites in pharmaceutical and biological samples Charaf Laghlimi*,1, Abdelaziz Moutcine2, Abdelilah Chtaini2, Jalal Isaad1, Adil Soufi1, Younes Ziat3, Hassan Amhamdi4 and Hamza Belkhanchi3 1ERCI2A, FSTH, Abdelmalek Essaadi University, Tetouan, Morocco 2Molecular Electrochemistry and Inorganic Materials Team, Faculty of Science and Technology of Beni Mellal, Sultan Moulay Slimane University, Morocco 3Laboratory of Engineering and Applied Technologies, Higher School of Technology, Sultan Moulay Slimane University, Beni Mellal, Morocco 4Applied Chemistry Team, FSTH, Abdelmalek Essaadi University, Tetouan, Morocco *Corresponding Author: E-mail: charaf.cac.fbs@gmail.com;c.laghlimi@uae.ac.ma; Tel.: +0706182632 Received: February 15, 2023; Revised: April 7, 2023; Published: May 1, 2023 Abstract Various applications of electrochemical sensors and biosensors have been reported in many fields. Electrochemical sensors are characterised by their low cost, ease of manufacture, rapid analysis, small size and ability to detect multiple elements simultaneously. keywords: 11(2; acid; analysis; carbon; cpe; detection; determination; dmpk; dpv; drugs; electrode; gce; graphene; https://doi.org/10.5599/admet.1709; human; journal; l-1; lod; materials; modified; nanoparticles; oxide; pharmaceutical; rgo; samples; sensitivity; sensors; urine; μmol cache: admet-1709.pdf plain text: admet-1709.txt item: #60 of 245 id: admet-1711 author: Dodevska, Totka; Hadzhiev, Dobrin; Shterev, Ivan title: Recent advances in electrochemical determination of anticancer drug 5-fluorouracil date: 2023-06-04 words: 9587 flesch: 38 summary: This comprehensive review covers the advances in the development of electrochemical sensors for the quantitative determination of 5-FU, mainly focused on original studies reported from 2015 to date. Electrochemical sensors for 5-FU determination The general principle of electrochemical detection of 5-FU is illustrated in Fig. keywords: analysis; carbon; cpe; current; detection; determination; dpv; drug; electrochemical; electrode; fluorouracil; gce; method; modified; pharmaceutical; range; samples; sensing; sensor; serum; surface cache: admet-1711.pdf plain text: admet-1711.txt item: #61 of 245 id: admet-173 author: Liao, George P.; Aertker, Benjamin M.; Kota, Daniel J.; Prabhakara, Karthik S.; Smith, Philipp; Hetz, Robert A.; Xue, Hasen; Bedi, Supinder; Olson, Scott D.; Cox, Charles S. title: Assessing Blood Brain Barrier Permeability in Traumatic Brain Injury Research date: 2015-09-05 words: 4106 flesch: 61 summary: The third strategy is to use imaging with various molecular probes to detect the degree of extravasation present due to BBB permeability. We demonstrated that Alexa Fluor 680 dye conjugated to 10 kDa dextran can be used in preclinical studies of TBI to suggest the location and degree of BBB permeability associated with at-risk penumbral ADMET & DMPK 3(3) (2015) 182-189 Blood-Brain-Barrier Permeability in Trauma Research doi: 10.5599/admet.3.3.173 185 regions. keywords: alexa; barrier; bbb; blood; brain; fluor; imaging; injury; mri; permeability; tbi; tissue cache: admet-173.pdf plain text: admet-173.txt item: #62 of 245 id: admet-1740 author: Subaşı-Zarbaliyev, Benazir; Kutlu, Gozde; Törnük, Fatih title: Polyvinyl alcohol nanoparticles loaded with propolis extract: Fabrication, characterization and antimicrobial activity: Original scientific paper date: 2023-05-18 words: 7309 flesch: 44 summary: 4.37 ± 0.33b 0.00 ± 0.00c 0.00 ± 0.00c 0.00 ± 0.00c cfu: colony-forming units, PVA: polyvinyl alcohol, PVA-N0: neat PVA nanoparticles, PVA-N1: PVA nanoparticles loaded with propolis in the ratio of 0.4 %, PVA-N2: Fabrication and characterization of PVA nanoparticles loaded with propolis extract (PVA-NPs) A slightly modified procedure reported by Durán et al. (2007) keywords: activity; efficiency; electrospraying; encapsulation; extract; food; nanoparticles; nps; potential; propolis; pva; pva nanoparticles; ratio; size; solution; values cache: admet-1740.pdf plain text: admet-1740.txt item: #63 of 245 id: admet-1747 author: Girigoswami, Agnishwar; Gowtham, Pemula; Harini, Karthick; Thirumalai, Anbazhagan; Pallavi, Pragya; Girigoswami, Koyeli title: Synthetic routes to theranostic applications of carbon-based quantum dots date: 2023-05-08 words: 15785 flesch: 50 summary: Keywords Bottom-up approach; carbon dots; hydrothermal synthesis; synthetic route; theranostic applications Introduction Carbon dots (CD) are specific quantum dots containing carbon nanocrystals with diameters smaller than 10 nm. Compared to organic fluorophores, carbon dots exhibit high tunable flexibility, improved aqueous solubility, biocompatibility, bioavailability, chemical inertness, and considerably low photobleaching to apply in biomedical imaging and biosensing [2,3]. keywords: acid; applications; cancer; carbon; carbon dots; cds; cell; chemical; citric; detection; dots; drug; et al; fluorescence; hydrothermal; imaging; journal; laser; liu; materials; method; properties; quantum; reaction; size; surface; synthesis; wang cache: admet-1747.pdf plain text: admet-1747.txt item: #64 of 245 id: admet-1789 author: Abdelhamid, Ahmed El-Sayed; El-Sayed, Ahmed; Swelam, Samira A.; Soliman, Abdelmohsen M.; Khalil, Ahmed M. title: Encapsulated polycaprolactone with triazole derivatives and selenium nanoparticles as promising antiproliferative and anticancer agents date: 2023-06-28 words: 5607 flesch: 52 summary: Figure 4d showed PCL encapsulated selenium nanoparticles with obvious selenium nanoparticles embedded in spherical polymer particles in the range of 38 to 72 nm. So, it can be concluded that newly synthesized compounds showed a significant potency towards tested cancer cell lines. keywords: admet; anticancer; cancer; cell; compounds; dmpk; figure; line; nanoparticles; pcl; polycaprolactone; selenium; senps; solubility; triazole cache: admet-1789.pdf plain text: admet-1789.txt item: #65 of 245 id: admet-1793 author: Juluri, Maheswari; Mohammed, Reshma Anjum; Mohan, Sankari; Golla, Narasimha; Krishna, Suresh Babu Naidu; Battini, Kishori title: Green synthesis, characterization and biological activities of silver nanoparticles synthesized from Neolamarkia cadamba date: 2023-07-01 words: 5359 flesch: 46 summary: Anomalous salting-out, self-association and pKa effects in the practically-insoluble bromothymol blue doi: https://doi.org/10.5599/admet.1793 1 ADMET & DMPK 0(0) (2023) 000-000; doi: https://doi.org/10.5599/admet.1793 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Original scientific paper Green synthesis, characterization and biological activities of silver nanoparticles synthesized from Neolamarkia cadamba Juluri Maheswari1, Mohammed Reshma Anjum1, Mohan Sankari1, Golla Narasimha2, Suresh Babu Naidu Krishna3* and Battini Kishori1 1Department of Biotechnology, Sri Padmavati Mahila Visvavidyalayam (Women’s University), Tirupati- 517 502, A.P. India 2Department of Virology, Sri Venkateswara University, Tirupati- 517 502, A.P. India 3Institute for Water and Wastewater Technology, Durban University of Technology, Durban – 4000, South Africa *Corresponding authors: *kktinku@redifmail.com; sureshk@dut.ac.za; Tel.: Experimental approach: In the present study, the aqueous extracts prepared from the leaf, stem, bark, and flower of Neolamarkia cadamba were used for the synthesis of silver nanoparticles. keywords: activity; agnps; antibacterial; antioxidant; bark; cadamba; crude; extracts; figure; flower; green; leaf; nanoparticles; silver; stem; synthesis cache: admet-1793.pdf plain text: admet-1793.txt item: #66 of 245 id: admet-18 author: Chan, Christopher title: Editorial Board Member: brief biography date: 2013-12-16 words: 327 flesch: 17 summary: The Industrial Technology Research Institute is a not-for-profit organization established by the Taiwan government to assist the industrial development of Taiwan, and the Office of Medical Device Evaluation is a unit under the Center for Measurement Standards that currently can perform medical device Good Manufacturing Practice audit, and Class II IVD product technical review under the authorization of the Food and Drug Administration of Taiwan. In addition to medical device evaluation OMDE also undertake medical device policy study projects to support the development and harmonization medical device regulation. keywords: device; medical cache: admet-18.pdf plain text: admet-18.txt item: #67 of 245 id: admet-182 author: Butcher, George; Comer, John; Avdeef, Alex title: pKa-critical Interpretations of Solubility–pH Profiles: PG 300995 and NSC-639829 Case Studies date: 2015-07-01 words: 4243 flesch: 65 summary: Abstract Two weak bases, PG-300995 (anti-HIV agent) and NSC-639829 (anti-tumor agent), whose log S – pH profiles had been previously published, but whose pKa values had not been reported, were analyzed using a method which can determine pKa values from log S – pH data. Potentiometric and UV methods are particularly well-suited for measuring pKa values. keywords: admet; log; nsc-639829; pka; solubility; sph; values cache: admet-182.pdf plain text: admet-182.txt item: #68 of 245 id: admet-1822 author: Avdeef, Alex title: Anomalous salting-out, self-association and pKa effects in the practically-insoluble bromothymol blue: Communication date: 2023-05-23 words: 7677 flesch: 61 summary: Suggested improvements for measurement of equilibrium solubility-pH of ionizable drugs. Salt solubility products of diprenorphine hydrochloride, codeine and lidocaine hydrochlorides and phosphates – novel method of data analysis https://doi.org/10.1515/zpch-1889-0409 https://doi.org/10.1021/cr60158a004 https://doi.org/10.1002/1520-6017(200012)89:12 https://doi.org/10.1021/es203183z https://doi.org/10.1021/es203183z https://doi.org/10.2174/2452273203666190114144546 https://doi.org/10.2174/2452273203666190114144546 https://doi.org/10.1002/jps.20302 https://doi.org/10.3109/10837459809028638 https://doi.org/10.5599/admet.4.2.292 https://doi.org/10.1002/jps.10046 https://doi.org/10.3390/molecules26216500 https://doi.org/10.3390/molecules26216500 https://doi.org/10.2174/2452273203666190114144546 https://doi.org/10.2174/2452273203666190114144546 https://doi.org/10.1002/jps.2600571224 ADMET & DMPK 00(0) (2023) 000-000 Polyvinyl alcohol nanoparticles loaded with propolis extract doi: https://doi.org/10.5599/admet.1822 13 not dependent on explicit solubility equations. keywords: blue; btb; constants; data; model; nacl; pka1; salting; schill; solubility; solutions; species; value cache: admet-1822.pdf plain text: admet-1822.txt item: #69 of 245 id: admet-1823 author: Soltani Nejad, Hadi; Garkani Nejad, Fariba; Beitollahi, Hadi title: Development of a highly sensitive voltammetric sensor for the detection of folic acid by using MoS2 and ionic liquid-modified carbon paste electrode date: 2023-07-22 words: 5018 flesch: 42 summary: [42] M. Arvand, M. Dehsaraei, A simple and efficient electrochemical sensor for folic acid determination in human blood plasma based on gold nanoparticles–modified carbon paste electrode. [38] J. P. Winiarski, R. Rampanelli, J. C. Bassani, D. Z. Mezalira, C. L. Jost, Multi-walled carbon nanotubes/nickel hydroxide composite applied as electrochemical sensor for folic acid (vitamin B9) in food samples. keywords: acid; carbon; cilpe; detection; determination; electrode; folic; mos2; oxidation; paste; sensor cache: admet-1823.pdf plain text: admet-1823.txt item: #70 of 245 id: admet-183 author: Rudgalvyte, Martina; Wong, Garry title: Perspectives on C. elegans models of human Parkinson’s Disease date: 2015-07-01 words: 4857 flesch: 55 summary: Synthetic medicinal chemistry approaches have also been used with C. elegans models providing an assay for novel compounds. Several recent reviews have dealt in detail with the contributions of Caenorhabditis elegans (C. elegans) models in understanding the development and progression, and role of genetic factors in PD [1-5]. keywords: animals; c. elegans; cells; disease; dopaminergic; elegans; intestine; models; neurons; studies cache: admet-183.pdf plain text: admet-183.txt item: #71 of 245 id: admet-184 author: Stützle, Martina; Flamm, Johannes; Carle, Stefan; Schindowski, Katharina title: Nose-to-Brain delivery of insulin for Alzheimer’s disease date: 2015-09-05 words: 6679 flesch: 49 summary: The influence of liposomes, nanoparticle and gels as dosage forms for intranasal delivery is summarized in Table 2. Intranasal insulin for metabolic diseases N2B insulin delivery appears to be a clinically safe application method for the dissociation of central and peripheral insulin effects [76]. Clinical trials with intranasal insulin have provided positive effects in small cohorts of AD patients and mild cognitive impairment in verbal, visospatial and episodic memory [40,45,51]. keywords: administration; brain; cns; delivery; drug; epithelium; insulin; journal; levels; n2b; nasal; olfactory; study; transport cache: admet-184.pdf plain text: admet-184.txt item: #72 of 245 id: admet-1845 author: Tang, Minh-Dat Quoc; Trinh, Nhu-Thuy; Vu, Dung; Nguyen, Thu-Ha Thi; Dong, Hung Thanh; Vo, Toi Van; Vong, Binh Long title: Preparation of self-assembly silica redox nanoparticles to improve drug encapsulation and suppress the adverse effect of doxorubicin date: 2023-07-04 words: 5020 flesch: 47 summary: DOX@RNPN and DOX@siRNP maintained anticancer activity of DOX against HepG2, and MCF-7 cells, while their cytotoxicity on L929 cells was significantly reduced compared to free DOX treatment. Moreover, the addition of silanol groups significantly improved the encapsulation of DOX and the stability of RNPN in gastric pH. Compared to free DOX treatment, the DOX@RNPN and DOX@siRNP showed ADMET & DMPK 00(0) (2023) 000-000 Drug encapsulation and suppress the adverse effect of doxorubicin doi: https://doi.org/10.5599/admet.1845 3 lower cytotoxicity against murine fibroblast cells (L929), while they maintained the cytotoxicity on human breast cancer cells (MCF-7) and human hepatocellular carcinoma cells (HepG2). keywords: cancer; cells; dox; dox@rnpn; dox@sirnp; doxorubicin; drug; figure; nanoparticles; nps; silica; size cache: admet-1845.pdf plain text: admet-1845.txt item: #73 of 245 id: admet-1879 author: Avdeef, Alex title: Mechanistically transparent models for predicting aqueous solu¬bility of rigid, slightly flexible, and very flexible drugs (MW date: 2023-08-21 words: 7811 flesch: 58 summary: Our five studies in solubility prediction have attempted to match the performance of the Random Forest regression method, using relatively simple, mechanistically transparent, and easily applied models [5]. This set has been widely tested by other investigators, to assess the effectiveness of prediction models. keywords: absolv(grp; avdeef; consensus; drugs; gse(φ; log; model; molecules; prediction; rfr; rmse; set; solubility; test cache: admet-1879.pdf plain text: admet-1879.txt item: #74 of 245 id: admet-1883 author: Pallavi, Pragya; Harini, Karthick; Elboughdiri, Noureddine; Gowtham, Pemula; Girigoswami, Koyeli; Girigoswami, Agnishwar title: Infections associated with SARS-CoV-2 exploited via nanoformulated photodynamic therapy date: 2023-07-01 words: 9856 flesch: 42 summary: In the presence of MB and Radahlorin, the IC50 of 102 TCID50 of SARS CoV-2 was found as 0.22 µg/ml and 0.33 µg/ml. Mini-review discussing the reliability and efficiency of COVID-19 vaccines. keywords: 00(0; antiviral; apdt; coronavirus; cov-2; covid-19; delivery; dmpk; dna; drug; girigoswami; https://doi.org/10.5599/admet.1883; infections; journal; molecular; mrna; nanoparticles; oxygen; pdt; protein; research; sars; therapy; treatment; vaccine; virus; viruses cache: admet-1883.pdf plain text: admet-1883.txt item: #75 of 245 id: admet-1885 author: Salman, Zainab N.; Al-Ani, Israa; Al Azzam, Khaldun M.; Majeed, Bashar JM.; Abdallah, Hassan H.; Negim, El-Sayed title: Enhancement of apixaban's solubility and dissolution rate by inclusion complex (β-cyclodextrin and hydroxypropyl β-cyclo¬dextrin) and computational calculation of their inclusion complexes date: 2023-08-10 words: 7630 flesch: 55 summary: Results of robustness of method AP (50 µg mL-1) test showing different conditions used, accuracy and precision. The percent cumulative of AP release of each experiment were calculated and plotted. keywords: accuracy; admet; apixaban; cm-1; complex; complexes; dissolution; dmpk; drug; figure; hpβcd; method; release; results; solubility; solvent; table; test cache: admet-1885.pdf plain text: admet-1885.txt item: #76 of 245 id: admet-189 author: Adhikary, Rishi Rajat; Sandbhor, Puja; Banerjee, Rinti title: Nanotechnology platforms in Parkinson’s Disease date: 2015-09-05 words: 14213 flesch: 50 summary: [106] X. Cai, H. Jia, Z. Liu, B. Hou, C. Luo, Z. Feng, W. Li, J. Liu, J. Neurosci. J. 16 (2010) 14439-14446. keywords: 3(3; admet; bbb; brain; cells; delivery; detection; diagnosis; disease; dmpk; dopamine; drug; effects; electrodes; imaging; lactoferrin; motor; nanoparticles; nanotechnology; neural; neurons; parkinson; patients; platforms; potential; receptor; targeting; treatment; use cache: admet-189.pdf plain text: admet-189.txt item: #77 of 245 id: admet-19 author: Chan, Christopher title: On the evaluation of the safety aspects of nanomaterial in medical device – a regulatory perspective date: 2013-12-16 words: 3135 flesch: 31 summary: Acknowledgments The Office of Medical Device Evaluation (OMDE) would like to acknowledge the support of the Food and Drug Administration of Taiwan and the Center for Measurement Standards of ITRI towards OMDE’s work in nano medical device risk assessment, and all our team members who made this work feasible. To date, many of these new medical devices, referred to as nano medical devices, have been submitted to health authorities for premarket regulatory review. keywords: devices; human; nano; nanomaterials; nanotechnology; product; risk; safety cache: admet-19.pdf plain text: admet-19.txt item: #78 of 245 id: admet-191 author: Ruttkay-Nedecky, Branislav; Sedlackova, Eliska; Chudobova, Dagmar; Cihalova, Kristyna; Jimenez, Ana Maria Jimenez; Krizkova, Sona; Richtera, Lukas; Adam, Vojtech; Kizek, Rene title: Prion protein and its interactions with metal ions (Cu2+, Zn2+, and Cd2+) and metallothionein 3 date: 2015-09-05 words: 3942 flesch: 60 summary: After analyzing growth curves, we found that bacteria expressing prion protein better tolerated the presence of Zn 2+ in comparison with wild-type bacteria and bacteria expressing MT-3. The addition of Cd 2+ and Cu 2+ was well tolerated by bacteria expressing MT-3, whereas the bacteria expressing prion protein displayed slower growth when compared to the wild-type. keywords: cells; coli; hprp; ions; metal; mt-3; prion; protein cache: admet-191.pdf plain text: admet-191.txt item: #79 of 245 id: admet-1918 author: Ysrafil, Ysrafil; Sapiun, Zulfiayu; Slamet, Nangsih Sulastri; Mohamad, Fihrina; Hartati, Hartati; Damiti, Sukmawati A; Alexandra, Francisca Diana; Rahman, Sudarman; Masyeni, Sri; Harapan, Harapan; Mamada, Sukamto S.; Emran, Talha Bin; Nainu, Firzan title: Anti-inflammatory activities of flavonoid derivates date: 2023-07-26 words: 15759 flesch: 46 summary: Anti-inflammatory activity of various flavonoids. Anti-inflammatory Activity of Natural Geranylated Flavonoids: keywords: 00(0; acid; activation; activities; activity; admet; anti; bioavailability; cells; compounds; cox-2; cytokines; delivery; derivates; dmpk; drug; effects; enzymes; flavonoids; human; il-1β; inflammation; inflammatory; international; journal; lee; mapk; metabolism; molecular; nanoparticles; pathway; quercetin; study; tnf; vitro; vivo; wang cache: admet-1918.pdf plain text: admet-1918.txt item: #80 of 245 id: admet-1926 author: Grygorieva, Ganna; Pylypenko, Daria; Krasnopolsky, Yuriy title: Liposomes: from August Wassermann to vaccines against COVID-19 date: 2023-06-30 words: 5478 flesch: 40 summary: We are talking about the first serological test proposed in 1906 by A. https://doi.org/10.5599/admet.1926 https://doi.org/10.5599/admet.1926 http://www.pub.iapchem.org/ojs/index.php/admet/index mailto:pdmforwork@gmail.com http://creativecommons.org/licenses/by/4.0/ G. Grygorieva et al. ADMET & DMPK 00(0) (2023) 000-000 2 Wassermann, A. Neisser and С. Bruck for the diagnosis of Treponema pallidum (syphilis) in humans using the complement fixation reaction with lipid antigens (Ag), called “Wassermann reaction” (Figure 1) These features of the interaction with host lipids explain the appearance of antibodies against lipids, in particular, against phospholipids keywords: antibodies; antigen; antilipid; cardiolipin; chol; composition; covid-19; dpg; journal; lipid; liposomal; liposomes; mrna; structure; syphilis; vaccines cache: admet-1926.pdf plain text: admet-1926.txt item: #81 of 245 id: admet-193 author: Avdeef, Alex title: Suggested Improvements for Measurement of Equilibrium Solubility-pH of Ionizable Drugs date: 2015-07-01 words: 13315 flesch: 60 summary: That is, solubility values could be normalized to a single reference temperature, e.g., 25 °C. Fourteen amino acids were found with solubility values reported for both the DL- and L- forms. keywords: avdeef; compounds; data; dmpk; drug; equilibrium; log; measurements; method; molecules; pharm; pka; solid; solubility; solution; values; water cache: admet-193.pdf plain text: admet-193.txt item: #82 of 245 id: admet-194 author: Li, Jing; Zhou, Wei; Wu, Xiaoli; Tam, Kin title: Chemical and Physical Approaches for the Treatment of Alzheimer's Disease date: 2015-09-05 words: 10784 flesch: 50 summary: [107] P. B. Watkins, H. J. Zimmerman, M. J. Knapp, S. I. Gracon, K. W. Lewis, Journal of the American Medical Association 271 (1994) 992-998. [24] D. S. Geldmacher, T. Fritsch, M. J. McClendon, G. Landreth, Archives of Neurology 68 (2011) 45-50. keywords: 3(3; admet; alzheimer; brain; dbs; disease; dmpk; journal; memory; neuroscience; patients; phase; research; secretase; study; tau; treatment; trial cache: admet-194.pdf plain text: admet-194.txt item: #83 of 245 id: admet-195 author: Wu, Xiaoli; Li, Jing; Zhou, Wei; Tam, Kin title: Animal models for Alzheimer’s disease: a focused review of transgenic rodent models and behavioral assessment methods date: 2015-09-05 words: 6788 flesch: 57 summary: 3.1.1 MWM in the development of AD model A multiple of animal model have been developed to mimic the pathology of AD for the drug screening and mechanism research. manuscript doi: 10.5599/admet.3.3.195 242 ADMET & DMPK 3(3) (2015) 242-253; doi: 10.5599/admet.3.3.195 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Review Animal models for Alzheimer’s disease: a focused review of transgenic rodent models and behavioral assessment methods Xiaoli Wu, Jing Li, Wei Zhou, Kin Tam* Faculty of Health Science, University of Macau, Macau, China *Corresponding Author: E-mail: kintam@umac.mo; Tel.: +853-8822-4988; Fax: +853-8822-2314 Received: June 18, 2015; Revised: keywords: amyloid; app; disease; memory; mice; models; mutations; mwm; nfts; plaques; rodent; rodent models; tau; transgenic cache: admet-195.pdf plain text: admet-195.txt item: #84 of 245 id: admet-196 author: Tian, Yin; Wang, Zhongyan; Ding, Zechao; Zhang, Huiling title: The Roles of Genetics in Aβ related Alzheimer's Diseases date: 2015-09-05 words: 7385 flesch: 61 summary: In contrast with the cerebro-absorption of 11C-PiB in sporadic AD patients, FAD with APP mutation carriers show large increases in absorption in striatum, posterior cingulate (caudate nucleus, putamen), while absorption in other cortical areas also show small increases [34]. APP gene mutations: which one affecting Aβ? keywords: apo; app; aβ1; brain; carriers; disease; formation; journal; mutation; patients; psen-1; risk cache: admet-196.pdf plain text: admet-196.txt item: #85 of 245 id: admet-199 author: Yuan, Hong; Tabarak, Serik; Yu, Jing; Lei, Xu title: Transcranial direct current stimulation in patients with Alzheimer’s disease: Challenges and responses date: 2015-09-05 words: 3550 flesch: 58 summary: For individual models to be routinely used in tDCS studies, they must be easy to derive, and researchers must understand the importance of accurate head models for the determination of current flow and distribution in each patient. In this study, we reviewed the importance of individual diversity among AD patients, starting with uninformative mean results. keywords: current; individual; memory; patients; sham; stimulation; studies; study; tdcs cache: admet-199.pdf plain text: admet-199.txt item: #86 of 245 id: admet-2 author: Mandic, Zoran title: Finding a needle in a haystack date: 2013-01-13 words: 1213 flesch: 43 summary: Little did I know at that time that the issue of accurate prediction of drug absorption in the early stages of drug discovery would become so important. Now, almost two decades later, while flicking through the pages of the second edition of Alex's book Absorption and Drug Development, I find myself astonished by how much the concept of drug absorption and its importance has progressed into a scientific discipline without which no contemporary pharmaceutical research could be considered. keywords: absorption; book; chapter; drug cache: admet-2.pdf plain text: admet-2.txt item: #87 of 245 id: admet-20 author: Tam, Kin title: Editorial Board Member: brief biography date: 2013-12-16 words: 234 flesch: 39 summary: His current research interests include permeability and physiochemical studies of drug molecules, drug metabolism and pharmacokinetics as well as drug development. He contributed to a number of drug discovery projects in the areas of oncology and led the development of high-throughput physicochemical assays. keywords: doi cache: admet-20.pdf plain text: admet-20.txt item: #88 of 245 id: admet-201 author: Hallberg, Örjan title: A Trend Model for Alzheimer’s Mortality date: 2015-09-05 words: 2101 flesch: 59 summary: The age-specific rates reported, as well as those calculated using the same parameters used in calculating age standardized mortalities (Figure 2, Table 1), are shown in Figure 3. Figure 2. Experimental Data on reported mortality due to Alzheimer’s disease (AD) were retrieved from the National Board of Health and Welfare in Sweden. keywords: age; figure; model; mortality; rates cache: admet-201.pdf plain text: admet-201.txt item: #89 of 245 id: admet-206 author: Cheng, Kaiwen; Deng, Yanhui; Li, Ming; Yan, Hong Mei title: The Impact of L2 Learning on Cognitive Aging date: 2015-09-05 words: 8112 flesch: 47 summary: Many factors can affect cognitive aging and the influence of second language learning (L2 learning) cannot be ignored. Future directions concerning length of learning, frequency of use, comparison with other cognitively stimulating activities are put forward so as to clarify the relationship between language experience and cognitive aging. keywords: aging; bilingual; brain; cognitive; cortex; decline; dementia; experience; language; learning; research; studies cache: admet-206.pdf plain text: admet-206.txt item: #90 of 245 id: admet-207 author: Li, Churong; Gang, Yin title: An overview on the role of telomere , telomerase in degenerative diseases and cancer date: 2015-09-05 words: 3230 flesch: 63 summary: In digestive cancers, many studies regard telomerase activity and telomere length are associated with the occurrences of cancer, and as prognostic markers in malignancies. Telomere maintenance is regarded as an important mechanism in evading senescence by cancer cells, and the role of dysfunctional telomere biology in cancer is acknowledged. keywords: activity; cancer; diseases; dna; length; patients; telomerase cache: admet-207.pdf plain text: admet-207.txt item: #91 of 245 id: admet-208 author: Tian, Yin; Ding, Zechao; Tam, Kin Yip; Wang, Zhongyan; Zhang, Huiling; Zhao, Dechun; Zhao, Yi; Xu, Wei; Zheng, Shuxing title: Specific frequency bands of amplitude low-frequency fluctuations in memory-related cognitive impairment: predicting Alzheimer’s disease date: 2015-09-05 words: 2862 flesch: 60 summary: However, few researches emphasize the changes of the VLPFC in AD patients though AD related disease could lead to learning and memory impairments, aprosexia, and executive dysfunction. Other subregions in right VLPFC are related to motor control, i.e. posterior-VLPFC is activated by the active plan updating and mid-VLPFC is responsible for decision uncertainty. keywords: alff; control; disease; frequency; ifj; slow5; subregions; vlpfc cache: admet-208.pdf plain text: admet-208.txt item: #92 of 245 id: admet-209 author: Yalkowsky, Samuel H; Patel, Raj B; Alantary, Doaa title: Application of the Henderson-Hasselbalch Equation to Solubility Determination date: 2015-12-30 words: 1215 flesch: 70 summary: The monomer and the aggregated forms of any compound can, and often do, have different values for many physical properties, including pKa values. In order to justify their pKa value Butcher et al. have to postulate the existence of a mixed charge dimer (or higher order oligomers) using weighted, nonlinear regression which is then iterated. keywords: pka; value cache: admet-209.pdf plain text: admet-209.txt item: #93 of 245 id: admet-21 author: Tam, Kin title: One year in circulation – an exciting journey for ADMET & DMPK date: 2013-12-16 words: 909 flesch: 51 summary: manuscript doi: 10.5599/admet.1.4.21 46 ADMET & DMPK 1(4) (2013) 46-47; doi: 10.5599/admet.1.4.21 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Editorial One year in circulation – an exciting journey for ADMET & DMPK In particular, we have published a range of articles, such as book reviews, original scientific papers, perspectives, opinions and mini reviews covering different areas of interest to the journal. keywords: admet; amdet; dmpk cache: admet-21.pdf plain text: admet-21.txt item: #94 of 245 id: admet-210 author: Shaik, Abdul Naveed; Vishwakarma, Sandeep Kumar; Khan, Aleem A title: Metabolism of six CYP probe substrates in fetal hepatocytes date: 2016-06-29 words: 3109 flesch: 51 summary: Advances in drug metabolism, drug transport and drug-drug interactions in human foetus will greatly benefit the patients and clinicians alike [13]. [8] M. Garland, K.M. Abildskov, T.W. Kiu, S.S. Daniel, R.I. Stark, Drug metabolism and disposition: the biological fate of chemicals 33 (2005) 68-76. keywords: area; chemicals; cyp; cyps; depletion; drug; hepatocytes; liver; metabolism; nifedipine; substrates cache: admet-210.pdf plain text: admet-210.txt item: #95 of 245 id: admet-217 author: Tam, Kin title: Research in neurodegenerative diseases: challenges and solutions date: 2015-09-05 words: 361 flesch: 38 summary: manuscript doi: 10.5599/admet.3.3.217 154 ADMET & DMPK 3(3) (2015) 154; doi: 10.5599/admet.3.3.217 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Editorial Research in neurodegenerative diseases: challenges and solutions Kin Tam Editor: ADMET & DMPK E-mail: kin_tam@iapchem.org The need of effective medicines for the treatment of neurodegenerative diseases, such as Alzheimer’s disease and Parkinson’s disease, is expected to increase strongly in the coming decades. keywords: diseases; papers cache: admet-217.pdf plain text: admet-217.txt item: #96 of 245 id: admet-22 author: Velicky, Matej; Rodgers, Andrew Norman John; Dryfe, Robert Angus William; Tam, Kin Y title: Use of voltammetry for in vitro equilibrium and transport studies of ionisable drugs date: 2014-09-16 words: 6134 flesch: 52 summary: Thompson et al. have reported one of the first electrochemical characterisations of drug transfer (amphotericin B and valinomycin) across various polymer filter membranes soaked in organic solvent and lipids and proposed the formation of micro-BLMs within the membrane [47]. The study of drug partition across an interface between immiscible aqueous and organic phases is an established way to characterise the lipophilicity of drugs and the resulting partition coefficient (P) is a common measure of lipophilicity. keywords: coefficient; diffusion; drug; ities; journal; membrane; partition; phase; potential; transfer cache: admet-22.pdf plain text: admet-22.txt item: #97 of 245 id: admet-24 author: Völgyi, Gergely; Marosi, Attila; Takács-Novák, Krisztina; Avdeef, Alex title: Salt Solubility Products of Diprenorphine Hydrochloride, Codeine and Lidocaine Hydrochlorides and Phosphates – Novel Method of Data Analysis Not Dependent on Explicit Solubility Equations date: 2013-12-16 words: 6874 flesch: 63 summary: This is because salt solubility constants are conditional, and in some cases require the actual weights to determine solubility products, especially when aggregates form in saturated solutions or when salt stoichiometries are complex. Salt solubility, being a conditional constant, takes on different values according to the concentrations and types of reactants used in a particular study. keywords: drug; ionic; lidocaine; phosphate; salt; solubility; values; xh2 cache: admet-24.pdf plain text: admet-24.txt item: #98 of 245 id: admet-247 author: Cernikova, Aneta; Dohnal, Jiri; Jampilek, Josef title: Permeation of Indomethacin through Skin Using Nanonized Alaptide date: 2015-12-30 words: 3655 flesch: 58 summary: In vitro transdermal permeation experiments Skin samples were obtained from porcine ear. Skin samples were slowly thawed (at 4 °C overnight and then at ambient temperature) before each experiment [25,26]. keywords: alaptide; drug; enhancement; indomethacin; journal; nala; permeation; skin; time cache: admet-247.pdf plain text: admet-247.txt item: #99 of 245 id: admet-249 author: Habinovec, Iva; Jednačak, Tomislav; Novak, Predrag title: Rapid Identification of Bioactive Carbohydrazide Reaction Products by an LC-DAD-SPE-NMR Approach date: 2015-12-30 words: 2622 flesch: 51 summary: Compounds from reaction mixture were trapped on Hysphere Resin GP, C18 and C8 SPE cartridges (10 x 2 mm). Hence, in the present work we applied this hyphenated method to analyse carbohydrazide condensation reaction. keywords: carbohydrazide; dad; min; mixture; nmr; reaction; spe cache: admet-249.pdf plain text: admet-249.txt item: #100 of 245 id: admet-251 author: Palacios, Alejandro; Barberón, Javier; Leaden, Patricio; Zeinsteger, Pedro title: Calendula officinalis L. (Asteraceae) possess antioxidant properties on Fe2+-initiated peroxidation of rat brain microsomes date: 2016-06-29 words: 3183 flesch: 52 summary: Fatty acid composition of rat brain microsomes with different concentrations of CO extract a Fatty acid CO extract concentration 0.1 mg 0.2 mg 0.3 mg 0.4 mg C16:0 25.285 ± 2.072 26.406 ± 2.325 28.333 ± 2.734 23.109 ± 3.109 C18:0 23.067 ± 1.439 24.579 ± 1.973 22.947 ± 1.995 20.926 ± 2.505 C18:1ω9 34.601 ± 2.231 36.869 ± 2.163 34.429 ± 3.029 31.389 ± 2.942 C18:2ω6 3.019 ± 0.178 2.514 ± 0.710 0.645 ± 0.225 4.343 ± 0.982 Fatty acid Brain microsomes native Brain microsomes peroxidized C16:0 21.941 ± 1.018 28.006 ± 1.804 C18:0 16.496 ± 1.192 19.579 ± 1.032 The simultaneous analysis of unsaturation index, chemiluminescence and fatty acid composition indicate that CO may act as an antioxidant protecting rat brain microsomes from peroxidative damage. keywords: acid; brain; chemiluminescence; extract; fatty; group; microsomes; peroxidation cache: admet-251.pdf plain text: admet-251.txt item: #101 of 245 id: admet-257 author: Goldenthal, Allen title: Ethical Considerations of Preclinical Testing date: 2015-12-30 words: 1723 flesch: 41 summary: Without this initial testing, moving forward into animal testing should not be considered. If such an argument cannot be made and subsequently approved, then once again animal testing should not be considered. keywords: animal; drug; human; testing cache: admet-257.pdf plain text: admet-257.txt item: #102 of 245 id: admet-258 author: Berghausen, Joerg; Seiler, Frank Hans; Gobeau, Nathalie; Faller, Bernard title: Simulated rat intestinal fluid improves oral exposure prediction for poorly soluble compounds over a wide dose range date: 2016-03-30 words: 8019 flesch: 56 summary: As a consequence, due to the significant deviations from the linear fit for many compounds, the estimation of bile salt solubility for individual compounds is regarded as not sufficient to support studying ADMET & DMPK 4(1) (2016) 35-53 Simulated rat intestinal fluid doi: 10.5599/admet.4.1.258 45 the impact of solubility in PBPK simulations. In addition, bile salt dependent solubility estimated based on log P is included in this comparison [12]. keywords: auc; bile; buffer; cmax; compound; cpd; fassif; fluid; obs; pbpk; rat; results; rsif; salt; solubility cache: admet-258.pdf plain text: admet-258.txt item: #103 of 245 id: admet-26 author: Jampilek, Josef; Opatrilova, Radka title: Rapid Screening of Mupirocin Skin Permeation Modification by Micronized and Nanonized Alaptide date: 2014-04-01 words: 3835 flesch: 54 summary: In vitro transdermal permeation experiments Skin samples were obtained from a porcine ear. Although it was found that nanoparticles, especially solid lipid nanoparticles also enhanced skin penetration, primarily due to an increase in skin hydration caused by the occlusive film formed by these particles on the skin surface keywords: alaptide; bactroban; drug; effect; mupirocin; nala; permeation; pharmaceutical; skin; time cache: admet-26.pdf plain text: admet-26.txt item: #104 of 245 id: admet-261 author: Reynolds, Derek; Tam, Kin title: pKa values in solubility determination using the Henderson-Hasselbalch equation date: 2015-12-30 words: 752 flesch: 49 summary: Yalkowsky et al. have highlighted that pKa is a concentration dependent parameter, which was supported by several literature examples [3]. In case of NSC-639829, the pKa determination was accomplished by long range extrapolation from co-solvent pKa data (22-41 % methanol- water mixtures) keywords: pka cache: admet-261.pdf plain text: admet-261.txt item: #105 of 245 id: admet-275 author: Honeywell, Richard J.; Hitzerd, Sarina; Kathmann, Ietje; Peters, Godefridus J. title: Transport of six tyrosine kinase inhibitors: active or passive? date: 2016-03-30 words: 6034 flesch: 57 summary: [22] Da Silva, C. G.; Honeywell, R. J.; Dekker, H.; Peters, G. J. Physicochemical Properties of Novel Protein Kinase Inhibitors in Relation to Their Substrate Specificity for Drug Transporters. Under normal culture conditions Caco-2 cells behave like a colon cancer cell in which no polarization at apical or basolateral side is found. keywords: accumulation; caco-2; cells; cimetidine; crizotinib; dasatinib; desipramine; erlotinib; gefitinib; hoct; inhibitors; sorafenib; sunitinib; transport; verapamil cache: admet-275.pdf plain text: admet-275.txt item: #106 of 245 id: admet-276 author: Wan, Hong title: An Overall Comparison of Small Molecules and Large Biologics in ADME Testing date: 2016-03-30 words: 12650 flesch: 50 summary: General non-clinical safety evaluations of biologics in particular for ADC drugs are outlined including drug-drug interaction (DDI) and metabolite/catabolite assessments. Hence, drug metabolite and DDI should be concerned for ADC drugs, but maybe not for mAbs wherein the DDI risk is presumably low or not as prominent as small molecules. keywords: adc; adcs; adme; antibody; bioanalysis; biologics; data; development; dmpk; drug; elisa; human; linker; lms; mabs; method; plasma; safety; sms; studies; testing; toxicity; vivo cache: admet-276.pdf plain text: admet-276.txt item: #107 of 245 id: admet-277 author: Song, Zihao; Terada, Katsuhide; Sugano, Kiyohiko title: Reversed phase parallel artificial membrane permeation assay for log P measurement date: 2016-03-30 words: 2306 flesch: 72 summary: In the PDMS permeation assay, a good correlation was observed between log Papp and log P in the range of log P > 3 even though PDMS was used instead of octanol as the oil phase. The purpose of the present study was to overcome the drawback of NP-PAMPA for log P measurement. keywords: log; membrane; pampa; papp cache: admet-277.pdf plain text: admet-277.txt item: #108 of 245 id: admet-280 author: Voellinger, Jenna L.; Kelly, Edward J. title: Pharmacogenetic profiling and metabolic activity of human embryonic stem cell derived hepatocytes: focus on CYP450-mediated oxidation date: 2016-06-29 words: 10772 flesch: 52 summary: A AM_12274 G G/A G/G G/G G/A CYP2D6*6 1707delT AM_12276 T T/T T/T T/T T/T CYP2D6*9 2613_2615delAGA AM_12264 AGA AGA/AGA AGA/AGA AGA/AGA AGA/AGA CYP2D6*10 100C>T AM_12285 C C/T C/T C/C C/T CYP2D6*17 1023C>T AM_12280 C C/C C/C C/C C/C CYP2D6*29 3183G>A AM_12255 G G/G G/G G/G G/G CYP2D6*35 4180G>C AM_12247 C C/C C/C C/C C/C CYP2D6*41 2988G>A AM_12257 A G/G G/A G/G G/G Predicted Phenotype PM-IM IM IM-EM EM IM http://www.cypalleles.ki.se/cyp2d6.htm Voellinger and Kelly ADMET & DMPK 4(2) (2016) 62-83 74 Lines H7 and H14 were both found to have one copy of the CYP2D6*4 null allele, with no other polymorphisms associated with aberrant function detected. Again, bands may be present, but simply were below the limit of detection in our RT-PCR assay; based on observations from the qRT-PCR that CYP2D6 expression in H1 SCDHs is below the limit of quantitation and in H9 SCDHs is 16 fold lower than that of cryopreserved hepatocytes based on ∆∆CT calculations. keywords: activity; adult; cells; cyp2d6; differentiation; drug; enzymes; expression; figure; g g; gene; heparg; hepatocytes; human; lines; liver; liver tissue; metabolism; results; scdhs; stem; t g; t t; tissue cache: admet-280.pdf plain text: admet-280.txt item: #109 of 245 id: admet-286 author: Sharma, Vishnu Dutt; Singla, Aman; Chaudhary, Manu; Kumar, Mukesh; Bhatnagar, Anuj; Kumar, Shailesh; Taneja, Manish title: Dose optimization of ceftriaxone-vancomycin combination using fractional inhibitory concentration kinetics in resistant bacteria date: 2016-10-01 words: 8574 flesch: 45 summary: The plot of MIC values of various strains against the zone diameter (AST) for MRSA and segregated based on the MIC breakpoints of 4 µg/mL (S) and 32 µg/mL (R). Pre and post FDC exposure, MICs were determined for evaluating any changes in MICs due to FDC exposure. keywords: bacterial; ceftriaxone; concentration; day; dose; drug; effect; fdc; figure; mic; model; vancomycin cache: admet-286.pdf plain text: admet-286.txt item: #110 of 245 id: admet-29 author: Naik, Jitendra B.; Deshmukh, Rameshwar K. title: Study of Formulation Variables Influencing Polymeric Microparticles by Experimental Design date: 2014-04-01 words: 3104 flesch: 47 summary: Abstract The objective of this study was to prepare diclofenac sodium loaded microparticles using the single emulsion [oil-in-water (o/w)] solvent evaporation method. The 2 2 (two factors and two levels) factorial design was employed for the optimisation of diclofenac sodium loaded microparticles using the Design-Expert® Software (Version-8.0.7.1, Stat-Ease Inc., Minneapolis, MN) which allows evaluation from four experiments. keywords: design; diclofenac; drug; efficiency; encapsulation; india; journal; microparticles; release; sodium; variables cache: admet-29.pdf plain text: admet-29.txt item: #111 of 245 id: admet-291 author: Singh, Deepika title: Defining desirable natural product derived anticancer drug space: optimization of molecular physicochemical properties and ADMET attributes date: 2016-06-29 words: 7652 flesch: 62 summary: Abstract As part of our endeavor to enhance survival of natural product derived drug candidates and to guide the medicinal chemist to design higher probability space for success in the anti cancer drug development area, we embarked on a detailed study of the property space for a collection of natural product derived anti cancer molecules. To determine excretion routes, natural products anticancer drugs and leads we quantitatively predicted the total clearance and qualitatively predicted renal OCT2 substrate. keywords: anticancer; candidates; compounds; drugs; hbd; lead; log; molecules; product; properties; toxicity; tpsa; yes cache: admet-291.pdf plain text: admet-291.txt item: #112 of 245 id: admet-295 author: Shah, Rashmi title: Cardiovascular safety of tyrosine kinase inhibitors: Putting their “QT-phobia” in perspective date: 2016-10-01 words: 11196 flesch: 56 summary: [113] J. J. Babcock, M. Li. [112] J. I. Vandenberg, M. D. Perry, M. J. Perrin, S. A. Mann, Y. Ke, A. P. Hill. keywords: administration; approval; cancer; drug; effects; events; food; interval; patients; pkis; potential; prolongation; qtc; risk;   cache: admet-295.pdf plain text: admet-295.txt item: #113 of 245 id: admet-3 author: Takács-Novák, Krisztina; Deák, Katalin; Béni, Szabolcs; Völgyi, Gergely title: Physico-chemical Profiling of ACE-inhibitor Lisinopril: Acid-base Properties date: 2013-04-13 words: 4127 flesch: 51 summary: The initial ADMET & DMPK 1(2) (2013) 6-16 Lisinopril speciation doi: 10.5599/admet.1.2.3 9 estimates of log K values were obtained from Bjerrum difference plots ( n vs. pH, when n is the average number of bound protons) and were refined by a weighted non-linear least squares procedure using Refinement Pro TM 2.2 software (Sirius Analytical Instr. The four obtained log K values along with the standard deviations calculated from three parallel titrations (3 x 15 points) are listed in Table 1. keywords: chemistry; lisinopril; log; macroconstants; nmr; protonation; titration; values cache: admet-3.pdf plain text: admet-3.txt item: #114 of 245 id: admet-30 author: Avdeef, Alex title: Anomalous Solubility Behavior of Several Acidic Drugs date: 2014-04-01 words: 4042 flesch: 59 summary: Figure 5e is an example of a mixed-charge dimer formation, AHA - , where the solubility Figure 5. Simulations of various cases of free acid log S – Avdeef ADMET & DMPK 2(1) (2014) 33-42 40 Appendix Shape Pattern Interpretation in Solubility Profiles for Sparingly-Soluble Ionizable Weak Acids An important part of the analysis of solubility profiles involves recognizing characteristic shapes and interpreting these in terms of an equilibrium model keywords: barbital; figure; log; pka; solubility; species cache: admet-30.pdf plain text: admet-30.txt item: #115 of 245 id: admet-305 author: Dhanikula, Renu Singh; Hoffert, Cyrla; Grant, Rebecca; Projean, Denis; Panetta, Rosemarie; O'Donnell, Dajan; Roumi, Marie title: Evaluation of P-glycoprotein expression in pain relevant tissues: understanding translation of efflux from preclinical species to human date: 2016-10-01 words: 3892 flesch: 55 summary: To our knowledge, there have been no reports on the differences in expression patterns of P-gp in brain tissues across various species. For double labelling, tissue sections were allowed to air dry for approximately 5 min. keywords: antibody; brain; cord; differences; expression; human; species; spinal; tissues cache: admet-305.pdf plain text: admet-305.txt item: #116 of 245 id: admet-31 author: Avdeef, Alex title: Phosphate Precipitates and Water-Soluble Aggregates in Re-analyzed Solubility-pH Data of Twenty-five Basic Drugs date: 2014-04-01 words: 4633 flesch: 57 summary: In addition, the formation of drug aggregates can have significant impact on measured in vitro permeability, since aqueous diffusivity of compounds depends on their size, e.g., as was suggested in the Caco-2 study of retinoic acid in neutral solution [6]. Since salt solubility is a conditional constant, depending on the drug and the specific counterion concentrations, the determination of the thermodynamic solubility product allows for scalability of salt effects across a wide range of concentrations of substituents in formulation research. keywords: aggregates; case; drugs; figure; log; phosphate; salt; solubility cache: admet-31.pdf plain text: admet-31.txt item: #117 of 245 id: admet-314 author: Pott, Gregory B.; Tsurudome, Mark; Bui, Jamie; Gardner, Chelsea; Goalstone, Marc Lee title: Cross talk of c-Jun N-terminal kinase and p38 map kinase modulate insulin and TNFα-stimulated VCAM-1 expression in rat aorta endothelial cells date: 2016-10-01 words: 4729 flesch: 57 summary: A decrease in both JNK and p38 causes a significant increase in cell surface VCAM-1 expression greater than that seen in JNK KD cells alone. These possible scenarios would account for the differences seen in insulin-stimulated VCAM-1 expression in JNK KD cells versus p38 KD cells. keywords: cells; expression; insulin; jnk; kinase; p38; shjnk; shp38; surface; tnfα; vcam-1; vcam-1 expression cache: admet-314.pdf plain text: admet-314.txt item: #118 of 245 id: admet-317 author: Basu, Sumit; Shaik, Abdul Naveed title: Is there a paradigm shift in use of microsomes and hepatocytes in drug discovery and development? date: 2016-06-29 words: 1723 flesch: 40 summary: Among all the established in vitro experimental tools, microsomes are the mostly widely used http://www.pub.iapchem.org/ojs/index.php/admet/index ADMET & DMPK 4(2) (2016) 114-116 Use of Microsomes and Hepatocytes in Drug Discovery and Development doi: 10.5599/admet.4.2.317 115 subcellular fractions for drug metabolism studies as it is inexpensive and easy to handle [4]. Published: June 29, 2016 In last two decades, the field of drug metabolism and pharmacokinetics (DMPK) has been considerably improved due to various reasons, i.e., routine incorporation of DMPK into early drug discovery, better understanding of drug dispositional elements (drug metabolizing enzymes and uptake/efflux transporters) and implementation of optimized DMPK properties in preclinical drug discovery and development. keywords: discovery; drug; hepatocytes; liver; metabolism; microsomes cache: admet-317.pdf plain text: admet-317.txt item: #119 of 245 id: admet-320 author: Shaik, Abdul Naveed title: Changing trends in use of hepatocytes and microsomes for evaluating metabolism studies in drug discovery date: 2016-06-29 words: 582 flesch: 37 summary: In the near future, we will call for more special issues related to drug metabolisms and drug transporters. As these proteins bring about oxidative metabolism of many xenobiotics, they have been since used to in drug discovery and development extensively to study the drug metabolism of new chemical entities (NCEs). keywords: drug; hepatocytes cache: admet-320.pdf plain text: admet-320.txt item: #120 of 245 id: admet-322 author: Hardwick, Rhiannon N.; Snellings, Marina; Ferslew, Brian C.; Lu, Yang; Browuer, Kim L.R. title: Tyrosine and aurora kinase inhibitors diminish transport function of multidrug resistance-associated protein (MRP) 4 and breast cancer resistance protein (BCRP) date: 2016-12-26 words: 5701 flesch: 43 summary: Several compounds ascribed as BCRP inhibitors were assessed for their potential as positive controls in the membrane vesicle inhibition assay. Similarities in the chemical properties of MRP4 inhibitors and BSEP inhibitors have been identified [30]. keywords: akis; bcrp; cells; drug; ic50; inhibition; inhibitors; kinase; membrane; mrp4; potential; tki; transport; uptake; vesicles cache: admet-322.pdf plain text: admet-322.txt item: #121 of 245 id: admet-325 author: Tian, Yin; Yang, Li; Wang, Zhongyan; Zhang, Huiling; Xu, Wei; Zheng, Shuxing; Zhang, Haying; Zhao, Dechun title: Explore postgraduate biomedical engineering course integration between medical signal processing and drug development: example for drug development in brain disease date: 2016-07-03 words: 1238 flesch: 31 summary: Here, we discuss the curriculum reformation in biomedical signal processing course in the context of drug development and application in central nervous system, with a particular emphasis in knowledge integration. Therefore, this article will explore the theoretical and experimental aspects of combining biomedical signal processing and central nervous system (CNS) drug development [1]. keywords: development; drug; processing; signal cache: admet-325.pdf plain text: admet-325.txt item: #122 of 245 id: admet-327 author: Ionescu, Mihaela Ileana title: The inhibition of adenylate kinase by 2,4-thiazolidinedione evaluated by protein-ligand docking date: 2017-03-24 words: 3558 flesch: 53 summary: Human AKs interactions with 2,4-thiazolidinedione are divergent; a single notable connection being observed in case of mitochondrial isoenzyme 2 and its counterpart from E. coli. Human AKs docked with 2,4-thiazolidinedione. keywords: 2,4; adenylate; aks; binding; gram; human; hydrogen; ligand; protein; residues; thiazolidinedione cache: admet-327.pdf plain text: admet-327.txt item: #123 of 245 id: admet-328 author: Goud, Thirumal Eswara; Maddi, Srinivas; Devanna, Nayakanti; Prasad, Thatipamula Rajendra title: Evaluation of pharmacokinetic and pharmacodynamic interaction between repaglinide and atazanavir in healthy, diabetic and hepatic impaired rats: possible inhibition of CYP3A, OATP, and P-glycoprotein transporters date: 2016-10-01 words: 5367 flesch: 47 summary: Keywords AIDS; Drug drug interaction; hypoglycaemic activity; Liver dysfunction; Peak plasma concentration Cmax; Area under the curve AUC; Clearance; Elimination half life. Repaglinide oral control group administered 0.5 mg/kg keywords: atazanavir; blood; concentration; control; drug; glucose; group; plasma; rats; repaglinide cache: admet-328.pdf plain text: admet-328.txt item: #124 of 245 id: admet-33 author: Comer, John; Judge, Sam; Matthews, Darren; Towers, Louise; Falcone, Bruno; Goodman, Jonathan; Dearden, John title: The intrinsic aqueous solubility of indomethacin date: 2014-04-01 words: 6679 flesch: 63 summary: One reported solubility value, (410 μg/mL), is significantly higher than all the others and has been the source of some controversy [23]. In CheqSol assays, small aliquots of KOH or HCl solution were added after precipitation to maintain the system close to equilibrium, and solubility results were calculated from rates of pH change vs. concentration. keywords: acid; cheqsol; curve; data; experiments; fitting; form; indomethacin; pharm; solubility cache: admet-33.pdf plain text: admet-33.txt item: #125 of 245 id: admet-331 author: Halasz, Eva; Townes-Anderson, Ellen title: ROCK inhibitors in ocular disease date: 2016-12-26 words: 11935 flesch: 57 summary: During the succeeding decades ROCK inhibitors have been applied in many pathological conditions from central nervous system disorders to cardiovascular disease as potential therapeutic agents or experimental tools to help understand the underlying (patho)mechanisms. Keywords Rho kinase; corneal endothelial wound healing; glaucoma; diabetic retinopathy; retinal detachment Introduction In the past few years, ROCK inhibitors have undergone considerable structural, physico-chemical and pharmacokinetic development. keywords: cell; disease; drug; endothelial; et al; eye; fasudil; glaucoma; inhibitors; model; ophthalmol; phase; ripasudil; rock; rock inhibitors; vis; y27632 cache: admet-331.pdf plain text: admet-331.txt item: #126 of 245 id: admet-335 author: Honeywell, Richard J.; Avan, Amir; Giovannetti, Elisa; Peters, Godefridus J. title: Tissue distribution of crizotinib and gemcitabine combination in a patient-derived orthotopic mouse model of pancreatic cancer date: 2016-12-26 words: 3684 flesch: 54 summary: Tissue gemcitabine was highest in spleen and skin, being about 5- 10 fold higher than in the other tissues, including brain, which still had a relatively high accumulation. Early data on gemcitabine tissue accumulation were obtained using radioactively labeled drug [12,13]; however, these data does not differentiate between gemcitabine and dFdU, which could overestimate the tissues exposure to gemcitabine. keywords: blood; cancer; combination; crizotinib; dfdu; drug; figure; gemcitabine; tissue cache: admet-335.pdf plain text: admet-335.txt item: #127 of 245 id: admet-337 author: Thompson, Jonathan R.; Menon, Smitha P.; Dy, Grace K. title: Tyrosine kinase inhibitors for EGFR- and ALK-mutated non-small cell lung cancer date: 2016-10-01 words: 15416 flesch: 64 summary: [4] J.G. Paez, P.A. Janne, J.C. Lee, et al. [6] M. Soda, Y.L. Choi, M. Enomoto, et al. keywords: afatinib; alectinib; alk; cancer; cell; cns; crizotinib; disease; dose; drug; egfr; erlotinib; et al; gefitinib; kinase; months; mutations; nsclc; oncol; osimertinib; patients; phase; resistance; response; study; tki; tkis; treatment; trial cache: admet-337.pdf plain text: admet-337.txt item: #128 of 245 id: admet-338 author: Ono, Asami; Tomono, Takumi; Ogihara, Takuo; Terada, Katsuhide; Sugano, Kiyohiko title: Investigation of biopharmaceutical and physicochemical drug properties suitable for orally disintegrating tablets date: 2016-12-26 words: 8118 flesch: 47 summary: One of the most significant differences is about the biowaiver for BCS class III drugs. However, there are several computer simulation and experimental studies on the biowaiver for BCS class III drugs, suggesting that BCS class III drugs are suitable for biowaiver keywords: 4(4; bcs; class; dmpk; dose; drugs; formulation; hydrochloride; odt; properties; solubility; water cache: admet-338.pdf plain text: admet-338.txt item: #129 of 245 id: admet-34 author: Del Cont, Renzo; Abrami, Michela; Hasa, Dritan; Perissutti, Beatrice; Voinovich, Dario; Barba, Anna; Lamberti, Gaetano; Grassi, Gabriele; Colombo, Italo; Manca, Davide; Grassi, Mario title: A physiologically-oriented mathematical model for the description of in vivo drug release and absorption date: 2014-07-18 words: 9019 flesch: 53 summary: In addition, we are convinced that the new challenge in the drug delivery field, for mathematical modelling, is to combine of mechanistic theories able to realistically describe the simultaneous processes of drug release and the subsequent ADME processes within the human body [7,8]. The Cp increase/decrease trend corresponds to the drug absorption in the small and large intestine and is the result of both the simultaneous action of drug release from the matrix and the following ADME phenomena. keywords: absorption; amorphous; concentration; delivery; drug; environment; model; particles; plasma; polymeric; release; solvent; time; tissues cache: admet-34.pdf plain text: admet-34.txt item: #130 of 245 id: admet-341 author: Maddi, Srinivas; Akkireddy, Ravi; Lenkalapelly, Srinivas; Srivastava, Pratima; Boruwa, Joshodeep; Deb, Chandra; Chowdhury, Arnab Roy; Jeyaraj, Duraiswamy A.; Reddy, Ramana; Reddy, Premkumar; Maniar, Manoj; Bansal, Sachin; Gupta, Jang B. title: Preclinical formulation for the pharmacokinetics and efficacy of GBO-006, a selective polo like kinase 2 (PLK2) inhibitor for the treatment of triple negative breast cancer date: 2016-12-26 words: 6123 flesch: 62 summary: IV PO Dose (mg/kg) 1 5 Cmax (ng/mL) - 22 Tmax(h) - 1 AUC0-24h (ng h /mL) 535 87 DNAUC 535 17 CL (mL/min/Kg) 30 - thalf (h) 0.6 - Vdss (L/kg) 1.5 - MRT last (h) 0.5 - Bioavailability (%F) - 3 Figure 4. Other pharmacokinetic variables, including the total plasma clearance (CL), steady-state volume of distribution (Vss), and oral bioavailability (%F) were also calculated. keywords: concentration; formulation; gbo-006; min; pharmacokinetics; plasma; sample; time; water cache: admet-341.pdf plain text: admet-341.txt item: #131 of 245 id: admet-346 author: Gruberová, Lucie; Kratochvil, Bohumil title: Biorelevant dissolution of candesartan cilexetil date: 2017-03-24 words: 3490 flesch: 51 summary: The results from our study confirm an increase in CC solubility with ADMET & DMPK 5(1) (2017) 39-46 Biorelevant dissolution of candesartan cilexetil doi: 10.5599/admet.5.1.346 41 increasing pH. Moreover, the solubility of CC is enhanced using surfactant Tween 20 and the surfactant is required to achieve sink conditions. The values of CC solubility in SGF after 24 hours of shaking were so small that it was not possible to record them by the UV-Vis spectrophotometer. keywords: dissolution; media; medium; sgf; solubility cache: admet-346.pdf plain text: admet-346.txt item: #132 of 245 id: admet-348 author: Peters, Godefridus J.; Tam, Kin title: ADME/DMPK in the development and use of tyrosine and serine-threonine kinase inhibitors date: 2016-10-01 words: 1536 flesch: 55 summary: Other aspects which will receive attention are the role of various efflux pumps for various tyrosine kinases and how to use docking models to develop kinase inhibitors. In this special issue of ADMET and DMPK we intended to illustrate a number of issues important in the development of various protein kinase inhibitors, with a special focus on the ADMET and DMPK aspects of these compounds, and how to properly incorporate the basic ADMET and DMPK information to optimize the design of clinical trials. keywords: admet; compounds; development; dmpk; kinase; tyrosine cache: admet-348.pdf plain text: admet-348.txt item: #133 of 245 id: admet-35 author: Dove, Stefan title: Multivariate analysis of hydrophobic descriptors date: 2014-04-01 words: 7847 flesch: 58 summary: Beginning with the work of Collander [9], the correlation of log P values from different solvent-water systems and the decomposition of log P into more fundamental molecular descriptors like solubility, surface fractions, polarizability and hydrogen-bond strengths have contributed to quantitative structure- property analysis (QSPR) of hydrophobic effects (for review, see [4, 10]). Whereas meta- para positional effects on X and X-differences of inert substituents were only marginal, X-values of hydrogen-bonding, electron-attracting or -releasing substituents depend significantly on the nature of the functional group Y. Thus, log P values of disubstituted benzenes XPhY are not simply the sum of log P (benzene), X and Y from the benzene system, but include interaction increments due to electronic effects. keywords: analysis; hydrogen; hydrophobic; hydrophobicity; log; solvent; systems; values; water cache: admet-35.pdf plain text: admet-35.txt item: #134 of 245 id: admet-352 author: Franco, Fernando; Mendez, Miriam; Gutierrez, Lourdes; Provencio, Mariano title: Tyrosine kinase inhibitors: new molecules in non-small cell lung cancer (EGFR AND ALK) date: 2017-03-24 words: 4100 flesch: 66 summary: [2] N. Lindeman, P. Cagle, M.B. Beasley et al. Arch. [7] N.B. Leighl, N. Rekhtman, W.A. Biermann, et al. J. Clin. keywords: alk; cancer; crizotinib; egfr; et al; inhibitors; mutations; oncol; patients cache: admet-352.pdf plain text: admet-352.txt item: #135 of 245 id: admet-36 author: Berghausen, Joerg; Faller, Bernard title: Diagnosing solubility limitations – the example of hydrate formation date: 2014-07-18 words: 4768 flesch: 43 summary: Both lipophilicity and intermolecular bonds tend to negatively affect compound solubility, and the aim of this work is to present a way to distinguish them using an example in which the solid state contribution is impacted by hydrate formation. (2014) 115-125 Diagnosing solubility limitations doi: 10.5599/admet.2.2.36 119 Results and Discussion What factors do influence compound solubility? keywords: compounds; crystal; diagnosis; lattice; limitation; lipophilicity; log; psa; solubility; state cache: admet-36.pdf plain text: admet-36.txt item: #136 of 245 id: admet-37 author: Tam, Kin; Mandić, Zoran title: Special issue devoted to the 3rd World Conference on Physico- Chemical Methods in Drug Discovery and Development date: 2014-04-01 words: 503 flesch: 39 summary: PCMDDD-3 is organized as a biannual event and is intended to provide a place and common ground for the scientific community whose work is closely related to the application of physical chemistry in ADME and DMPK research to get together in an open and relaxing atmosphere to exchange ideas and discuss challenges. The topics of the last conference included: physico-chemical methods and instrumentation in the physico-chemical profiling of drug substances, ADME and DMPK, determination and characterization of different solid forms, hydrates and polymorphs, separation and analytical techniques of importance in medicinal chemistry and pharmaceutical research, computational methods and modelling. keywords: chemical cache: admet-37.pdf plain text: admet-37.txt item: #137 of 245 id: admet-373 author: Valko, Klara Livia; Teague, Simon P.; Pidgeon, Charles title: In vitro membrane binding and protein binding (IAM MB/PB technology) to estimate in vivo distribution: applications in early drug discovery date: 2017-03-24 words: 10749 flesch: 66 summary: Recently, it was found that promiscuity (i.e., a discovery compound binding to multiple receptors) showed good correlation to the IAM MB of drug discovery compounds. Therefore, we can optimise drug discovery compounds and triage them to have reasonably good potency if the drug efficiency is approximately 1 to 5 %. keywords: admet; binding; compounds; concentration; data; discovery; distribution; dmpk; drug; efficiency; hydrochloride; iam; log; membrane; protein; test; train; vivo; volume cache: admet-373.pdf plain text: admet-373.txt item: #138 of 245 id: admet-375 author: Hu, Xiaohui; Tam, Kin title: Biomembrane mimics and their roles in anti-bacterial drug discovery date: 2017-03-24 words: 2621 flesch: 58 summary: They tend to form head-by-head, tail-to-tail bilayer structure in cell membrane to extrude water, salt and other hydrophilic molecules and maintain low entropy state. [11] could also interact with or insert into cell membrane, where they interfere with membrane formation or alter local membrane structure, thus reducing bacteria growth or reproduction. keywords: bilayer; cell; chem; drug; lipid; membrane; mimics; protein; structure cache: admet-375.pdf plain text: admet-375.txt item: #139 of 245 id: admet-387 author: Tan, Philip K.; Miner, Jeffrey N. title: Uric acid transporter inhibitors for gout date: 2017-06-22 words: 7223 flesch: 48 summary: Renal handling of uric acid In early studies on renal apical BBMVs (brush-border membrane vesicles) and basolateral vesicles, transport activities were characterized [58] and eventually led to the cloning of uric acid transporters from renal tissue and the discovery of a multiprotein transportasome functioning to regulate uric acid levels at the apical membrane [59, 60]. In this review, we highlight our current understanding of uric acid handling in healthy individuals and gout patients, therapies for gout that target uric acid transporters, and the mechanism of other therapies that alter sUA levels through interactions with uric acid transporters. keywords: acid; acid levels; figure; gout; journal; levels; reabsorption; renal; sua; transporters; tubule; urate; uric; uric acid cache: admet-387.pdf plain text: admet-387.txt item: #140 of 245 id: admet-388 author: Ansari, Moiz A.; Fatima, Zeeshan; Hameed, Saif title: Cellular energy status is indispensable for perillyl alcohol mediated abrogated membrane transport in Candida albicans date: 2017-06-22 words: 3699 flesch: 56 summary: We found that cellular transport across cell membrane was abrogated in presence of PA. From these observations, one may also speculate that enhanced membrane permeability due to PA could cause dissipation of ionic gradient across cell membrane leading to membrane depolarization, however, further work is needed to confirm. keywords: albicans; cells; concentration; membrane; transport cache: admet-388.pdf plain text: admet-388.txt item: #141 of 245 id: admet-389 author: Ugwu, Malachy C.; Pelis, Ryan; Esimone, Charles O.; Agu, Remigius U. title: Fluorescent organic cations for human OCT2 transporters screening: uptake in CHO cells stably expressing hOCT2 date: 2017-06-22 words: 4667 flesch: 55 summary: According to the authors, amiloride and 4-Di-1-ASP had significantly higher uptake rates in hOCT2 cells compared to wild type cells. manuscript doi: 10.5599/admet.5.2.389 135 ADMET & DMPK 5(2) (2017) 135-145; doi: 10.5599/admet.5.2.389 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Original scientific paper Fluorescent organic cations for human OCT2 transporters screening: uptake in CHO cells stably expressing hOCT2 Malachy C. Ugwu 1, 2 , Ryan Pelis 3 , Charles O. Esimone 2 & Remigius U. Agu 1* 1 Biopharmaceutics and Drug Delivery Lab College of Pharmacy 5968 College Street, PO Box 15000, Halifax, NS B3H 4R2, CANADA 2 Department of Pharmaceutical Microbiology & Biotechnology Faculty of Pharmaceutical Sciences Nnamdi Azikiwe University, Near NAFDAC Zonal Lab, Agulu, Anambra State, Nigeria. keywords: amiloride; cells; cho; compounds; drug; fluorescent; hoct2; rhodamine; transporters; uptake cache: admet-389.pdf plain text: admet-389.txt item: #142 of 245 id: admet-390 author: Osman-Ponchet, Hanan; Gaborit, Alexandre; Linget, Jean-Michel; Wilson, Claire E. title: Expression of drug transporters in the human skin: comparison in different species and models and its implication for drug development date: 2017-06-22 words: 4376 flesch: 54 summary: Conclusions It is clear that many drug transporters (both ABCs and SLCs) are present in human skin and different in vitro skin models can be used to investigate the role of drug transporters in the skin. Skin models Different skin models can be used to characterize drug transporters in the skin, among them, skin organ-culture, 3D skin microtissue and 3D reconstructed epidermis models. keywords: drug; drug transporters; expression; function; human; skin; slc; transporters cache: admet-390.pdf plain text: admet-390.txt item: #143 of 245 id: admet-394 author: Ramotar, Dindial title: The tales of two organic cation transporters, OCT-1 and OCT-2, in Caenorhabditis elegans date: 2017-09-29 words: 7818 flesch: 48 summary: The blue squiggly line represents the putative location of OCT-1 transporter, while the red squiggly line and short vertical red bar represent the putative locations of OCT-2 transporter on the pharynx, intestine, oocytes and embryos. Profiling SLCO and SLC22 genes in the NCI-60 cancer cell lines to identify drug uptake transporters, Mol Cancer Ther 7 (2008) 3081-3091. keywords: animals; c. elegans; caenorhabditis; cancer; cation; cell; compounds; death; dna; downregulation; doxorubicin; drug; elegans; germ; human; oct-1; oct1; repair; transporters; uptake cache: admet-394.pdf plain text: admet-394.txt item: #144 of 245 id: admet-40 author: Koumandrakis, Nikolaos; Vertzoni, Maria; Reppas, Christos title: Increasing the biorelevance of simulated intestinal fluids for better predictions of drug equilibrium solubility in the fasted upper small intestine date: 2014-07-18 words: 3932 flesch: 56 summary: This is in line with previous data indicating that luminal proteins may not be important to luminal drug solubility or their global simulation should be done cautiously [3]. In case the active pharmaceutical ingredient (API) is lipophilic, luminal colloidal species (e.g. mixed bile salt micelles) greatly enhance luminal solubility and relevant information is crucial for predictions of drug plasma levels after oral administration of conventional dosage forms, e.g. when physiologically based pharmacokinetic modelling approaches are applied [1]. keywords: solubility cache: admet-40.pdf plain text: admet-40.txt item: #145 of 245 id: admet-400 author: Hu, Xiaohui; Tam, Kin Yip title: Association of vancomycin with lipid vesicles date: 2017-09-29 words: 3400 flesch: 48 summary: Now that we showed vancomycin association with membrane mimic liposome, it is tempting to ask whether the antibiotic can also bind to vesicle derived from biological sample. Of them, related to cell membrane are: inhibition or block of cell wall synthesis, inhibition of membrane protein or lipid synthesis and interference of cell membrane function. keywords: antibiotics; association; binding; cell; figure; lipid; liposome; membrane; vancomycin; vesicle cache: admet-400.pdf plain text: admet-400.txt item: #146 of 245 id: admet-402 author: Basu, Sumit; Shaik, Abdul Naveed title: Role of drug transporters in drug development: a qualitative and quantitative approach date: 2017-06-22 words: 824 flesch: 19 summary: manuscript doi: 10.5599/admet.5.2.402 57 ADMET & DMPK 5(2) (2017) 57-58; doi: 10.5599/admet.5.2.402 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Editorial Role of drug transporters in drug development: a qualitative and quantitative approach Sumit Basu, Abdul Naveed Shaik * Guest Editors; ADMET & DMPK Center for Pharmacometrics and Systems Pharmacology, University of Florida, Orlando, Florida. The accumulation of the current in vitro and preclinical animal knowledge base is a conscious effort to link the clinical endpoints with the early developmental work which ultimately will help to identify the effect of drug transporters in the clinical settings. keywords: development; drug; transporters cache: admet-402.pdf plain text: admet-402.txt item: #147 of 245 id: admet-42 author: Kijima, Shosho; Masaki, Ryosuke; Kadhum, Wesam R.; Todo, Hiroaki; Hatanaka, Tomomi; Sugibayashi, Kenji title: Potential of imaging analysis in establishing skin concentration-distance profiles for topically applied FITC-dextran 4 kDa date: 2015-01-09 words: 5007 flesch: 61 summary: The concentration-distance profile in the steady state period (5 h after starting the permeation experiment) was determined by the permeation parameters of FD-4 from skin permeation profiles using the difference equation based on the Fick’s 2nd law of diffusion as shown in the Methods in the subsection Theoretical (2). Figure 2 illustrates the typical concentration-distance profile of a chemical compound across stripped skin in the present study. keywords: clsm; concentration; distance; fd-4; fluorescence; intensity; permeation; skin cache: admet-42.pdf plain text: admet-42.txt item: #148 of 245 id: admet-423 author: Isvoran, Adriana; Ciorsac, Alecu Aurel; Ostafe, Vasile title: ADME-Tox profiling of some low molecular weight water soluble chitosan derivatives date: 2017-09-29 words: 3956 flesch: 43 summary: Abstract Within this study we use a few computational tools for predicting absorption, distribution, metabolism, excretion and toxicity (ADME-Tox), pharmacokinetics profiles, toxic/adverse effects, carcinogenicity, cardiotoxicity and endocrine disruption of some of low molecular weight water soluble derivatives of chitosan that are used in wound healing. Water soluble derivatives of chitosan (WSDC) are considered to have the similar favourable properties with chitosan, but they can be dissolved in aqueous media. keywords: admet; carboxymethyl; carboxymethyl chitosan; chitosan; compounds; derivatives; effects; low; pass; pharmacokinetics; properties; tool; weight cache: admet-423.pdf plain text: admet-423.txt item: #149 of 245 id: admet-425 author: Jug, Mario; Hafner, Anita; Lovrić, Jasmina; Lusina Kregar, Maja; Pepić, Ivan; Vanić, Željka; Cetina-Čižmek, Biserka; Filipović-Grčić, Jelena title: In vitro dissolution/release methods for mucosal delivery systems date: 2017-09-29 words: 5131 flesch: 49 summary: If drug dissolution process is the rate-limiting step in the overall release process, than the terms drug dissolution and drug release can be considered as synonyms. In all other cases, drug release is the more appropriate term. keywords: apparatus; delivery; diffusion; dissolution; drug; drug release; formulation; journal; membrane; methods; mucosal; pharmaceutics; release; systems cache: admet-425.pdf plain text: admet-425.txt item: #150 of 245 id: admet-426 author: Partheniadis, Ioannis; Karakasidou, Panagiota; Vergkizi, Souzan; Nikolakakis, Ioannis title: Spectroscopic examination and release of microencapsulated oregano essential oil date: 2017-12-23 words: 4747 flesch: 48 summary: Since oregano EO contains volatile and easily oxidized active ingredients protection from environmental factors is important for retaining its activity in the marketed product. The aim of this work was to prepare a spray-dried encapsulated product of oregano EO of Greek origin that had high carvacrol content, using a composition of Arabic gum/starch/maltodextrin [7] as wall materials. keywords: carvacrol; drying; eosd; figure; oil; oregano; product; release; spray cache: admet-426.pdf plain text: admet-426.txt item: #151 of 245 id: admet-430 author: Abrami, Michela; Chiarappa, Gianluca; Farra, Rossella; Grassi, Gabriele; Marizza, Paolo; Grassi, Mario title: Use of low-field NMR for the characterization of gels and biological tissues date: 2018-03-25 words: 6562 flesch: 55 summary: LF-NMR characterization (Bruker Minispec mq20 (0.47 T, 20 MHz)) was performed by measuring the water protons transverse relaxation time inside the hydrogel (T2m) and the dependence of the water self-diffusion coefficient inside the hydrogel (Dw) on the diffusion time (td). Indeed, Tab. 2 clarifies that, while only one relaxation time is sufficient to describe water hydrogens relaxation in healthy volunteers, the required number of relaxation times increases when considering asthma, COPD, and CF patients. keywords: equation; nmr; pores; relaxation; time; water cache: admet-430.pdf plain text: admet-430.txt item: #152 of 245 id: admet-437 author: Balakrishna, Vinod Anera; Police, Anitha; Hiremath, Rakesh; Raj, Anusha; Sulochana, Suresh P; Chandrasekhar, Devaraj V; Mohd, Zainuddin; Bhamidipati, Ravi Kanth; Mullangi, Ramesh title: Preclinical assessment of ulixertinib, a novel ERK1/2 inhibitor date: 2017-12-23 words: 6050 flesch: 51 summary: However in dogs the oral bioavailability was 34 % and this may be due to high unbound concentrations (fu 0.05 in dog plasma vs 0.001 and 0.003 in mice and rat plasma, respectively) in plasma and extensive metabolism in dogs thus ulixertinib had relatively high plasma clearance. Ulixertinib oral absorption in mice and rats was not limited by efflux as bioavailability in these two species was > 92 %. keywords: administration; cyp; dogs; drug; hepatocytes; intravenous; mice; min; plasma; rats; species; ulixertinib cache: admet-437.pdf plain text: admet-437.txt item: #153 of 245 id: admet-44 author: Cabot, Joan Marc; Subirats, Xavier; Fuguet, Elisabet; Rosés, Martí title: High throughput determination log Po/w/pKa/log Do/w of drugs by combination of UHPLC and CE methods date: 2014-07-18 words: 4321 flesch: 57 summary: [3] UHPLC (present work) Column C18, 50 x 4.6 mm, 5 μm BEH C18, 50 x 2.1 mm, 1.7 μm Flow rate 2.0 mL/min 0.5 mL/min Temperature 25 o C 25 o C Fast gradient program % MeCN % MeCN 0.0 min -> 0% 0.0 min -> 0% 0.5 min -> 0% 0.4 min -> 0% 3.0 min -> 100% 2.5 min -> 100% 3.5 min -> 100% 2.9 min -> 100% 3.7 min -> 0% 3.1 min -> 0% 4.5 min -> 0% 3.8 min -> 0% Injection volume and solvent 3 μL - MeCN/aqueous buffer 0.2 μL - DMSO Similarly to log Do/w scale, CHI values of acidic or basic compounds depend on the ionization degree. ADMET & DMPK 2(2) (2014) 98-106 High throughput determination of log Do/w doi: 10.5599/admet.2.2.44 101 Results and Discussion Measurement of CHIMeCN values by UHPLC The HPLC fast gradient method developed by Valkó and co-workers [3] was transferred to our UHPLC system taking into consideration the column and particle sizes, the flow rate, the injection volume, and the dwell time of the UHPLC instrument. keywords: chi; compounds; determination; log; min; pka; values cache: admet-44.pdf plain text: admet-44.txt item: #154 of 245 id: admet-441 author: Mallick, Pankajini title: Utilizing in vitro transporter data in IVIVE-PBPK: an overview date: 2017-12-23 words: 6636 flesch: 47 summary: Keywords Pgp; Bile acid transporter; Drug transporters; Drug metabolizing enzymes; Drug induced liver injury Introduction The role of drug transporters in drug efficacy and safety has been of much interest; drug transports play key roles in drug absorption, distribution, and excretion Drug transporters can influence drug pharmacokinetics and are key aspects contributing to the development of a successful drug. keywords: absorption; acid; bile; brain; data; development; drug; drug transporters; human; ivive; liver; metabolism; model; pbpk; pharm; prediction; transporters; vivo cache: admet-441.pdf plain text: admet-441.txt item: #155 of 245 id: admet-442 author: Guo, Libin; Lin, Yao; Kwok, Hang Fai title: The function and regulation of PD-L1 in immunotherapy date: 2017-09-29 words: 7930 flesch: 59 summary: B7-h1 expression on non-small cell lung cancer cells and its relationship with tumor-infiltrating lymphocytes and their PD-1 expression, Clin Cancer Res 10 (2004) 5094-5100. The schematic diagram and structure of PD- L1 is shown in Figure 1. keywords: activation; anti; blockade; cancer; cells; function; immune; immunotherapy; interaction; l1 expression; pathway; patients; pd-1; protein; regulation; t cell; tumor cache: admet-442.pdf plain text: admet-442.txt item: #156 of 245 id: admet-45 author: Pallicer, Juan M.; Rosés, Martí; Ràfols, Clara; Bosch, Elisabeth; Pascual, Rosalia; Port, Adriana title: Evaluation of log Po/w values of drugs from some molecular structure calculation software date: 2014-07-18 words: 4474 flesch: 67 summary: Different methods for log P prediction have been developed and they can be divided into two main categories, substructure-based and property-based methods. Property-based approaches [8] estimate log P values using calculated descriptors that account for the entire molecule. keywords: acd; compounds; galas; log; logp; methods; set; values cache: admet-45.pdf plain text: admet-45.txt item: #157 of 245 id: admet-452 author: Lucero-Borja, Diego; Castilla, Òscar; Barbas, Rafel; Subirats, Xavier; Ràfols, Clara title: Solubility-pH profiles of a free base and its salt: sibutramine as a case study date: 2017-12-23 words: 1524 flesch: 45 summary: Above pHmax (or Gibbs pKa) the solid collected was always identified as free base, whatever the sibutramine species (free base or hydrochloride salt) initially solved. Effect of buffer components on solubility-pH profile Figure 1 shows the solubility-pH profile of sibutramine according to the buffering species used in the shake-flask procedure, and Figure 2 relates the solubility with the solid species initially selected for the experiments (free base or hydrochloride salt) and the solid collected and dried after centrifugation. keywords: base; salt; sibutramine; solubility cache: admet-452.pdf plain text: admet-452.txt item: #158 of 245 id: admet-46 author: Mandic, Zoran title: Voltammetric study of the partitioning of macrolide antibiotics at the water/nitrobenzene interface. Relationship to the pharmacokinetic profiling of macrolides date: 2014-09-16 words: 4876 flesch: 47 summary:       (1) where is potential difference between two phases, and are standard transfer potential and formal transfer potential, respectively, of the ionised compound i at the organic solvent/water interface, a and c are activity and concentration of the ionised compound in the corresponding solvent, respectively, and R,T,z and F have their usual thermodynamic meaning. Formal transfer potentials of the investigated antibiotics were determined by measuring their half-wave potentials, . keywords: aqueous; azithromycin; erythromycin; macrolides; nitrobenzene; phase; potential; transfer; water cache: admet-46.pdf plain text: admet-46.txt item: #159 of 245 id: admet-47 author: Mandic, Zoran; Lazarevski, Gorjana; Weitner, Zlatko; Novak, Predrag; Maršić, Nataša; Budimir, Ana title: Electrochemical Synthesis, Structure Elucidation and Antibacterial Evaluation of 9a-aza-9a-chloro-9a-homoerythromycin A date: 2014-09-16 words: 2697 flesch: 54 summary: However, against erythromycin-susceptible Streptococcus pneumoniae compound 2 slightly lost its potency comparing to 1. Against the rest of tested strains (Staphylococcus aureus PSCB0329, S. aureus PSCB0538, S. aureus PSCB0330, S. aureus PSCB0331, S. pneumoniae PSCB0328, S. pneumoniae Keywords azithromycin; electrochemical chlorination; N-chloro lactam; antbacterial activity Introduction 9a-aza-9a-homoerythromycin A, 1, belongs to a class of 15-membered ring macrolides which are important intermediates for the preparation of novel antibacterial compounds with improved antibiotic properties. keywords: atcc; chlorination; chlorine; compound; zagreb cache: admet-47.pdf plain text: admet-47.txt item: #160 of 245 id: admet-470 author: Winiwarter, Susanne; Ahlberg, Ernst; Watson, Edmund; Oprisiu, Ioana; Mogemark, Mickael; Noeske, Tobias; Greene, Nigel title: In silico ADME in drug design – enhancing the impact date: 2018-03-25 words: 8271 flesch: 57 summary: Using a set of drug discovery compounds, in silico predictions were utilized to compare the relative ranking based on minimum potency calculation with the outcomes from the selection of lead compounds. Using the approach for a set of drug discovery compounds, it was shown that the threshold pIC50 was able to define which compounds had a higher or lower chance of success, with the finally selected compound in the former set. keywords: adme; clearance; compounds; data; distribution; drug; human; model; pic50; plasma; set; silico; threshold; values; vivo; volume cache: admet-470.pdf plain text: admet-470.txt item: #161 of 245 id: admet-473 author: Amézqueta, Susana; Bolioli, Anna Bolioli Maria; Beltrán, José Luis; Ràfols, Clara title: Evaluation of the interactions between human serum albumin (HSA) and warfarin or diflunisal by using molecular fluorescence using two approaches date: 2018-03-25 words: 3513 flesch: 56 summary: +34-934-034-874; Fax: +34-934-021-233 Received: November 03, 2017; Revised: January 12, 2018; Published: March 25, 2018 Abstract Serum albumin is the main drug transporter of the bloodstream and contains two main binding sites: Sudlow I or acidic drug binding site, and Sudlow II or benzodiazepine binding site. Native albumin, that is the one without ligands or bound molecules, is built up from three homologous domains (I, II and III), showing each one two distinct subdomains, named A and B. There are numerous binding sites on albumin, but drugs and other exogenous compounds bind, mainly, to two of them: Sudlow I or acidic drug binding site, placed on subdomain IIA, and Sudlow II or benzodiazepine binding site, located on subdomain IIIA. keywords: albumin; binding; diflunisal; drug; fluorescence; hsa; log; star; warfarin cache: admet-473.pdf plain text: admet-473.txt item: #162 of 245 id: admet-48 author: Torrens, Francisco; Castellano, Gloria title: Mucoadhesive Polymer Hyaluronan as Biodegradable Cationic/Zwitterionic-Drug Delivery Vehicle date: 2015-01-09 words: 5897 flesch: 64 summary: J. Mol. Sci. 13 (2012) 12036-12045 J. Mol. Sci. 14 (2013) 13592-13614 [67] R.O. Potts, R.H. Guy, Pharm. keywords: area; atoms; dimension; drug; figure; fractal; ha·3ca·9h2o; hydrate; molecular; surface; topo; torrens; water cache: admet-48.pdf plain text: admet-48.txt item: #163 of 245 id: admet-484 author: Wang, Xiuxin; Zhao, Yi; Zhang, Huiling; Yin, Gang; Luo, Yangkun; Fan, Zixuan; Tian, Yin title: Identify the radiotherapy-induced abnormal changes in the patients with nasopharyngeal carcinoma date: 2017-12-23 words: 3482 flesch: 56 summary: Radiation-induced temporal lobe injury after intensity modulated radiotherapy in nasopharyngeal carcinoma patients: a dose- volume-outcome analysis. Radiation-induced functional connectivity alterations in nasopharyngeal carcinoma patients with radiotherapy. keywords: brain; carcinoma; changes; classification; npc; patients; radiation; radiotherapy; regions cache: admet-484.pdf plain text: admet-484.txt item: #164 of 245 id: admet-485 author: Zhao, Dechun; Zheng, Shuxing; Yang, Li; Tian, Yin title: Causal connectivity abnormalities of regional homogeneity in children with attention deficit hyperactivity disorder: a rest-state fMRI study date: 2017-12-23 words: 5295 flesch: 52 summary: The mean GCA values of three causal flows (i.e. left VLPFC  left CC1, right PoCG  left CC1, and right PoCG  right CC2) were positive and greater in ADHD group than in TDC group, while the other causal connectivity (i.e. right FEF  right SOG and right CC1  right SOG) was negative. ADHD index scores were positively correlated with GCA values of left VLPFC  left CC1 and right PoCG  right CC2 only in ADHD group (see Figure 5). keywords: adhd; attention; brain; causal; cc1; cerebellum; disorder; gca; group; hyperactivity; pocg; regions; right; tdc; vlpfc cache: admet-485.pdf plain text: admet-485.txt item: #165 of 245 id: admet-491 author: Subirats, Xavier; Redón, Lidia; Rosés, Martí title: Lipophilicity determination of acidic compounds: MEEKC as a reliable high-throughput methodology date: 2018-06-16 words: 4470 flesch: 52 summary: Lipophilicity determination of acidic compounds: MEEKC as a reliable high-throughput methodology doi: 10.5599/admet.491 1 ADMET & DMPK 6(2) (2018) 153-161; doi: http://dx.doi.org/10.5599/admet.491 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Original scientific paper Lipophilicity determination of acidic compounds: MEEKC as a reliable high-throughput methodology Xavier Subirats, Lídia Redón and Martí Rosés* Institute of Biomedicine (IBUB) and Department of Chemical Engineering and Analytical Chemistry, Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona, Spain *Corresponding Author: E-mail: marti.roses@ub.edu; Tel.: April 06, 2018 Abstract In the present study a pressure-assisted MEEKC method with reversed-polarity using a conventional CE instrument with UV detection and uncoated fused silica capillaries is validated as a high-throughput methodology for the lipophilicity determination of the neutral species of acidic compounds (pKa > 3.5). keywords: acid; compounds; determination; lipophilicity; log; meekc; model; set; values cache: admet-491.pdf plain text: admet-491.txt item: #166 of 245 id: admet-496 author: Peters, Godefridus J.; Govaerts, Anne-Sophie; Hendriks, Hans R.; Group, for EORTC Pharmacology and Molecular Mechanism title: The role of pharmacology in anticancer drug development date: 2018-03-25 words: 5443 flesch: 55 summary: In order to enhance cancer drug development in the 1980s, the National Cancer Institute (NCI) adopted a new screening system using 60 different tumour cell lines from various histologies. Considerable multidisciplinary expertise in drug development was combined by the CRC and EORTC-PAMM: chemists, pharmacists, biologists, pharmacologists, oncologists. keywords: activity; admet; cancer; cell; compounds; development; dmpk; drug; eortc; figure; lines; mice; nci; vivo cache: admet-496.pdf plain text: admet-496.txt item: #167 of 245 id: admet-497 author: Ràfols, Clara; Fael, Hanan; Fuguet, Elisabet; Outhwaite, Breeze; Lee, Samuel; Ruiz, Rebeca title: Dissolution rate of ciprofloxacin and its cocrystal with resorcinol date: 2018-03-25 words: 3902 flesch: 54 summary: Abstract The synthesis of cocrystals is presented as an alternative to improve the properties of active pharmaceutical ingredients, especially those related to solubility and dissolution rate. To this end, dissolution rate has been determined at several biorelevant pH values, and also in two simulated gastrointestinal fluids (FeSSIF and FaSSIF). keywords: buffer; cip; ciprofloxacin; cocrystal; dissolution; pharmaceutical; rate; resorcinol; solubility cache: admet-497.pdf plain text: admet-497.txt item: #168 of 245 id: admet-50 author: Nigjeh, Eslam title: Prospects on the Hyphenated Electrochemistry and Mass Spectrometry as a Practical Analytical Technique in the Assessment of Oxidative Drug Metabolism date: 2014-09-16 words: 4351 flesch: 39 summary: A selective oxidation might be performed by electrocatalytic activation of hydrogen peroxide on platinum electrode surface to generate hypothetical platinum-oxo species that are capable of selective oxidation reactions. The products of oxidative drug metabolism, that are usually more hydrophilic than drug substrates, conjugate with glutathione to be secreted from the cells in second and third phases of oxidative drug metabolism [3]. Direct electrochemical oxidations, unlike reactive species generated during catalytic activation of molecular oxygen by Cytochrome P450s, can only promote oxidation reactions initiated by electron transfer reactions [7,8]. keywords: drug; electrochemistry; electrode; electron; metabolism; oxidation; oxygen; reactions; species; transfer cache: admet-50.pdf plain text: admet-50.txt item: #169 of 245 id: admet-510 author: Fernández-Pumarega, Alejandro; Amézqueta, Susana; Fuguet, Elisabet; Rosés, Martí title: Feasibility of the estimation of octanol-water distribution coefficients of acidic drugs by microemulsion electrokinetic chromatography date: 2018-03-25 words: 2643 flesch: 54 summary: Retention factor of ionized compounds can be calculated through the next equation: 𝑘 = 𝜇−𝜇0 𝜇me−𝜇 , (3) where, k is the retention factor of the solute, µ the overall observed mobility of the compound, µme the mobility of the microemulsion phase (obtained by the mobility of the microemulsion marker), and µ0 the mobility of the compound in the aqueous buffer without the microemulsion, i.e., in capillary zone electrophoresis (CZE). As log Po/w correlates with log kMEEKC for neutral compounds, this correlation has been used to estimate the logarithm of the octanol-water partition coefficient of the neutral (log Po/w(HA)), and the fully ionized (log P o/w(A-)) keywords: log; microemulsion; retention; water cache: admet-510.pdf plain text: admet-510.txt item: #170 of 245 id: admet-512 author: Soriano-Meseguer, Sara; Fuguet, Elisabet; Port, Adriana; Rosés, Martí title: Estimation of skin permeation by liquid chromatography date: 2018-06-16 words: 5452 flesch: 52 summary: Estimation of skin permeation by liquid chromatography doi: 10.5599/admet.512 140 ADMET & DMPK 6(2) (2018) 140-152; doi: http://dx.doi.org/10.5599/admet.512 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Original scientific paper Estimation of skin permeation by liquid chromatography Sara Soriano-Meseguer 1 , Elisabet Fuguet 1,2 , Adriana Port 3 , Martí Rosés 1, * 1 Departament de Química Analítica i Institut de Biomedicina, Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona, Spain 2 Serra Húnter Programme, Generalitat de Catalunya, 08002 Barcelona, Spain 3 ESTEVE, Parc Científic de Barcelona, Baldiri Reixac 4-8, 08028 Barcelona, Spain *Corresponding Author: E-mail: marti.roses@ub.edu; Tel.: A total of 65 compounds have been used to establish the correlation between skin permeation and the HPLC retention, corrected by the McGowan volume of the drug. keywords: abraham; chemical; coefficient; compounds; equation; experimental; log; model; permeability; permeation; set; skin; values cache: admet-512.pdf plain text: admet-512.txt item: #171 of 245 id: admet-514 author: Honeywell, Richard; Hitzerd, Sarina; Kathmann, Ietje; Peters, Godefridus title: Subcellular localization of several structurally different tyrosine kinase inhibitors date: 2018-09-22 words: 4274 flesch: 57 summary: For this purpose we used the ProteoExtractR kit, which enables a subcellular extraction separating cellular proteins into four distinct fractions covering the cytosol, membranes and membrane organelles (including lysosomes), nuclear proteins and the cytoskeleton. Bio-mimetic chromatography to predict drug distribution in vivo. keywords: accumulation; cell; distribution; drug; fraction; hours; sunitinib; tkis cache: admet-514.pdf plain text: admet-514.txt item: #172 of 245 id: admet-520 author: Gussakovsky, Daniel; Neustaeter, Haley; Spicer, Victor; Krokhine, Oleg title: Peptide retention time prediction for immobilized artificial membrane phosphatidylcholine stationary phase: method development and preliminary observations date: 2018-06-16 words: 5161 flesch: 45 summary: The majority of peptide retention time modelling studies have been performed using acidic eluent conditions (usually formic acid) – a standard setting in proteomic LC-MS. Prediction of peptide retention times in high-pressure liquid chromatography on the basis of amino acid composition. keywords: c18; chromatography; figure; iam.pc.dd2; peptide; phase; prediction; residues; retention; separation; time cache: admet-520.pdf plain text: admet-520.txt item: #173 of 245 id: admet-522 author: Tam, Kin; Mandić, Zoran title: Special issue devoted to the 6th IAPC Meeting: joint events comprising 6th World conference on physico-chemical methods in drug discovery and development and 3rd World conference on ADMET and DMPK date: 2018-03-25 words: 1036 flesch: 46 summary: The role of pharmacology in anticancer drug development. In silico ADME in drug design – enhancing the impact. keywords: admet; dmpk; drug; world cache: admet-522.pdf plain text: admet-522.txt item: #174 of 245 id: admet-529 author: Goetz, Gilles H.; Shalaeva, Marina title: Leveraging chromatography based physicochemical properties for efficient drug design date: 2018-06-16 words: 9759 flesch: 54 summary: For drug compounds ionized at physiological pH, log DpH is more relevant than log P, however, it deviates because of its dependence on pKa. Keywords ElogD, EPSA; lipophilicity, exposed polarity Introduction An active molecule with favorable pharmacokinetic/pharmacodynamic (PK/PD) properties is the goal of drug design. keywords: 6(2; admet; chemistry; compounds; design; discovery; dmpk; drug; elog; epsa; figure; goetz; journal; lipophilicity; log; log d; medicinal; molecular; molecules; permeability; polarity; properties; surface; values cache: admet-529.pdf plain text: admet-529.txt item: #175 of 245 id: admet-530 author: Bunally, Shenaz; Young, Robert J title: The role and impact of high throughput biomimetic measurements in drug discovery date: 2018-06-16 words: 3954 flesch: 50 summary: [8], lipophilicity and biomimetic binding data on the majority of project compounds during lead discovery and optimisation. A set of “check” standards with known lipophilicity and biomimetic binding data are run during each sequence of samples and the data checked to ensure they meet the defined criteria. keywords: binding; compounds; data; discovery; drug; figure; hplc; lipophilicity; log; measurements cache: admet-530.pdf plain text: admet-530.txt item: #176 of 245 id: admet-532 author: Ermondi, Giuseppe; Caron, Giulia title: Block relevance (BR) analysis and polarity descriptors in property-based drug design date: 2018-09-22 words: 4714 flesch: 55 summary: To fully understand BR analysis and thus its relevance in property-based drug design, we have briefly reviewed [6,7] some basic concepts of QSPR. It is described below how BR analysis can overcome this limit. keywords: analysis; block; descriptors; drug; fig; log; model; pls; polarity; properties; property cache: admet-532.pdf plain text: admet-532.txt item: #177 of 245 id: admet-535 author: Stephen, Cayman; El Omri, Abdelfatteh; Ciesla, Lukasz M. title: Cellular membrane affinity chromatography (CMAC) in drug discovery from complex natural matrices date: 2018-09-22 words: 6935 flesch: 43 summary: Preparation steps of cell membrane affinity chromatography columns (CMAC) Cell membrane affinity chromatography column after packing IAM particles with the immobilized cell membrane fragments into a glass column Finally, a series of concentrations of a known high-affinity ligand should be injected in consecutive runs onto the CMAC column to determine the compound’s binding affinity (KD) keywords: affinity; cell; chromatography; cmac; column; discovery; drug; i.w; immobilized; ligand; membrane; protein; receptor; transmembrane; wainer cache: admet-535.pdf plain text: admet-535.txt item: #178 of 245 id: admet-544 author: Valko, Klara Livia; Ivanova-Berndt, Gabriela; Beswick, Paul; Kindey, Mark; Ko, Dorothy title: Application of biomimetic HPLC to estimate lipophilicity, protein and phospholipid binding of potential peptide therapeutics date: 2018-06-16 words: 6722 flesch: 61 summary: Peptide therapeutics are able to inhibit protein-protein interactions (PPI) and are opening up numerous PPI targets for peptides and macrocyclic large molecules that are outside the traditional drug property space as defined by the Lipinski rule of five [3]. However, there are several issues with peptide therapeutics that have to be resolved. keywords: acids; amino; binding; brain; cell; chi; distribution; drug; hplc; iam; lipophilicity; log; peptides; phase; plasma; properties cache: admet-544.pdf plain text: admet-544.txt item: #179 of 245 id: admet-547 author: Valko, Klara Livia; Kindy, Mark; Evans, James; Ko, Dorothy title: In vitro biomimetic HPLC and in vivo characterisation of GM6, an endogenous regulator peptide drug candidate for amyotrophic lateral sclerosis date: 2018-06-16 words: 7009 flesch: 59 summary: The response of GM6 treatment on the GABAergic neurons was much more significant than on the hepatocytes, which suggested a specific affinity of GM6 to tissues of the nervous system and less so to the liver. In vitro biomimetic HPLC and in vivo characterisation of GM6, an endogenous regulator peptide drug candidate for amyotrophic lateral sclerosis doi: 10.5599/admet.547 176 ADMET & DMPK 6(2) (2018) 176-189; doi: http://dx.doi.org/10.5599/admet.547 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Original scientific paper In vitro biomimetic HPLC and in vivo characterisation of GM6, an endogenous regulator peptide drug candidate for amyotrophic lateral sclerosis Klara Valko* 1,2 , Mark Kindy 3,4 , James Evans 5 , Dorothy Ko 6 1 Bio-Mimetic Chromatography Ltd, Business & Technology Centre, Stevenage, SG1 2DX United Kingdom 2 Department of Biological and Pharmaceutical Chemistry, UCL School of Pharmacy London WC1N 1AX United Kingdom 3 Department of Pharmaceutical Sciences, College of Pharmacy, University of South Florida, Tampa, FL, USA. keywords: als; binding; brain; cell; concentration; distribution; drug; gm6; hplc; human; log; min; peptide; plasma; protein; vivo cache: admet-547.pdf plain text: admet-547.txt item: #180 of 245 id: admet-553 author: Tsopelas, Fotis; Stergiopoulos, Chrysanthos; Tsantili-Kakoulidou, Anna title: Immobilized artificial membrane chromatography: from medicinal chemistry to environmental sciences date: 2018-09-22 words: 9595 flesch: 43 summary: As an alternative to using IAM retention factors, Valko has proposed the chromatographic hydrophobicity index for IAM chromatography, CHI(IAM) The applications of IAM chromatography to predict ADMET properties in pharmaceutical sciences Interactions between drugs and immobilized phospholipids, expressed in IAM retention, can serve as important indices for various processes, such as drug permeability and absorption (considering passive diffusion as the main process), tissue and subcellular distribution as well as toxicity due to functional and morphological changes in cells as for instance phospholipidosis. keywords: chemistry; chromatography; compounds; drug; environmental; iam; iam chromatography; interactions; journal; kw(iam; log; membrane; model; pharmaceutical; phase; retention; stationary; toxicity cache: admet-553.pdf plain text: admet-553.txt item: #181 of 245 id: admet-557 author: Saini, Neeraj Kumar; Sulochana, Suresh P; Zainuddin, Mohd; Mullangi, Ramesh title: Development and validation of a novel method for simultaneous quantification of enzalutamide, darolutamide and their active metabolites in mice dried blood spots using LC-MS/MS: Application to pharmacokinetic study in mice date: 2018-09-22 words: 6784 flesch: 44 summary: Recovery The efficiency of enzalutamide, N-desmethylenzalutamide, darolutamide, ORM-15341 and the IS extraction from DBS samples was determined by comparing the responses of the analyte extracted from replicate QC samples (n = 6) with the response of analyte from neat standards at equivalent concentrations by liquid extraction process. Matrix effect Matrix effect for enzalutamide, N-desmethylenzalutamide, darolutamide and ORM-15341 was assessed by comparing each analyte mean peak areas at LQC and HQC concentration after with the mean peak areas for post extracted DBS samples spiked with analyte at equivalent concentrations. keywords: accuracy; blood; darolutamide; dbs; desmethylenzalutamide; enzalutamide; method; mice; orm-15341; precision; samples cache: admet-557.pdf plain text: admet-557.txt item: #182 of 245 id: admet-559 author: Valko, Klara Livia title: Chromatographic technique to support ADMET&DMPK in early drug discovery date: 2018-06-16 words: 1267 flesch: 38 summary: Contributions were invited and received from several researchers who are well respected in this field to enlighten the readers of the more recent developments and applications in chromatography and in separation science as applied in support of drug discovery. Chromatographic technique to support ADMET&DMPK in early drug discovery 71 ADMET & DMPK 6(2) (2018) 71-73; doi: 10.5599/admet.559 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Editorial Chromatographic technique to support ADMET&DMPK in early drug discovery Klara Valko 1,2 Associate Editor ADMET & DMPK 1 Bio-Mimetic Chromatography Ltd, Business & Technology Centre, Stevenage, SG1 2DX United Kingdom 2 Department of Biological and Pharmaceutical Chemistry, UCL School of Pharmacy London WC1N 1AX United Kingdom E-mail: K.Valko@ucl.ac.uk and Klara_Valko@bio-mimetic-chromatography.com; Tel.: keywords: admet; chromatography; discovery; dmpk; drug cache: admet-559.pdf plain text: admet-559.txt item: #183 of 245 id: admet-568 author: Valko, Klara Livia; Teague, Simon; Pudgeon, Charles title: Erratum to the paper: In vitro membrane binding and protein binding (IAM MB/PB technology) to estimate in vivo distribution: applications in early drug discovery date: 2018-09-22 words: 423 flesch: 39 summary: In vitro membrane binding and protein binding (IAM MB/PB technology) to estimate in vivo distribution: applications in early drug discovery. Erratum to the paper: In vitro membrane binding and protein binding (IAM MB/PB technology) to estimate in vivo distribution: applications in early drug discovery doi: 10.5599/admet.568 267 ADMET & DMPK 6(3) (2018) 267-268; doi: http://dx.doi.org/10.5599/admet.568 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Erratum Erratum to the paper: In vitro membrane binding and protein binding (IAM MB/PB technology) to estimate in vivo distribution: applications in early drug discovery Klara Valko* 1 , Simon Teague 2 , Charles Pudgeon 3 1 Bio-Mimetic Chromatography Ltd, Unit 5B Business & Technology Centre, Stevenage, SG1 2DX Hertfordshire United Kingdom 2 GlaxoSmithKline, Stevenage, United Kingdom 3 Independent Researcher, affiliate of Regis Technologies Inc, Morton Grove, IL 60052 USA *Corresponding Author: E-mail: Klara_Valko@bio-mimetic-chromatofraphy.com; Tel.: keywords: binding; membrane cache: admet-568.pdf plain text: admet-568.txt item: #184 of 245 id: admet-579 author: Levitt, David G. title: PKQuest: PBPK modeling of highly lipid soluble and extracellular solutes date: 2019-02-23 words: 6256 flesch: 58 summary: PKQuest PBPK predictions (black line) of short time pharmacokinetics of isoflurane, sevoflurane and desflurane using the identical basic PBPK model with two equal weight adipose organs with blood perfusions of 0.014 and 0.074 l/kg/min. IsofluraneS and IsofluraneD refer to two different sets of data. PKQuest PBPK predictions (black line) of long time pharmacokinetics of isoflurane, sevoflurane and desflurane using the identical basic PBPK model with two equal weight adipose organs with blood perfusions of 0.014 and 0.074 l/kg/min. IsofluraneS and IsofluraneD refer to two different sets of data. keywords: adipose; blood; concentration; ecs; lipid; model; pbpk; permeability; pkquest; plasma; solutes; tissue cache: admet-579.pdf plain text: admet-579.txt item: #185 of 245 id: admet-6 author: Gabelica Markovic, Vesna title: Propelling drug research by physical chemistry date: 2013-04-13 words: 599 flesch: 37 summary: It is a very valuable book for anyone interested in physicochemical methods in drug discovery and development. The strength of this book lies in its excellent review of numerous physicochemical methods. keywords: chapter; drug cache: admet-6.pdf plain text: admet-6.txt item: #186 of 245 id: admet-613 author: Amponsah, Seth Kwabena; Opuni, Kwabena Frimpong-Manso; Donkor, Ama Asiedua title: Animal model investigation suggests betamethasone alters the pharmacokinetics of amikacin date: 2018-12-26 words: 2462 flesch: 47 summary: Results and Discussion Concentration-time curve of each group after amikacin samples were pooled at the various pre- determined times in the SD rats is shown in Figure 1. Estimates of pharmacokinetic parameters of amikacin in SD rats (Table 1) were obtained from concentration-time curves. The outcome of this work suggests that pre-treatment with betamethasone could increase renal elimination of amikacin, possibly through increasing GFR 72 h after daily amikacin administration. keywords: amikacin; betamethasone; newborns; preterm; rats cache: admet-613.pdf plain text: admet-613.txt item: #187 of 245 id: admet-621 author: Mohammadi, Shahrzad Moattar; Shayanfar, Ali; Emami, Shahram; Jouyban, Abolghasem title: Effects of amount of excess solid, the type of stirring and sedimentation time on solubility of sodium phenytoin and lamotrigine date: 2018-12-26 words: 3849 flesch: 48 summary: The effect of type of stirring on sodium phenytoin solubility in water at 37 °C. The effect of sedimentation on sodium phenytoin solubility in water at 37 °C (the suspensions were stirred with magnetic-stirrer). keywords: drug; effect; excess; lamotrigine; phenytoin; sodium; solubility; water cache: admet-621.pdf plain text: admet-621.txt item: #188 of 245 id: admet-625 author: Savoca, Adriana; Manca, Davide title: Physiologically-based pharmacokinetic simulations in pharmacotherapy: selection of the optimal administration route for exogenous melatonin date: 2019-02-23 words: 7115 flesch: 50 summary: Although recent works propose physiologically-based pharmacokinetic modelling of melatonin, no work has yet highlighted the potential of PBPK simulations to shed light on melatonin pharmacokinetic aspects and discrimination among administration routes. Keywords Melatonin; PBPK; administration route; transdermal; controlled release; simulation; clinical efficacy. keywords: administration; body; case; drug; figure; levels; melatonin; model; parameters; pbpk; pharmacokinetics; route; values cache: admet-625.pdf plain text: admet-625.txt item: #189 of 245 id: admet-626 author: Altshuler, Heinrich; Ostapova, Elena; Altshuler, Olga; Shkurenko, Galina; Malyshenko, Natalya; Lyrschikov, Sergey; Parshkov, Roman title: Nicotinic acid in nanocontainers. Encapsulation and release from ion exchangers date: 2019-02-23 words: 4721 flesch: 52 summary: The half-conversion time of nicotinic acid release by 0.01 M solution of HCl from Dowex-50 is 140 s, which equals to 10,000 s when nicotinic acid is desorbed by water. The half- conversion time of nicotinic acid release by 0.1 M solution of Heinrich Altshuler et al. ADMET & DMPK 7(1) (2019) 76-87 86 NaCl from Dowex-1 is 1200 s that equals to more than one year when nicotinic acid is desorbed by water. keywords: acid; anion; cation; dowex-1; encapsulation; exchanger; figure; ion; nanocontainers; polymer; release cache: admet-626.pdf plain text: admet-626.txt item: #190 of 245 id: admet-628 author: Gao, Guanghua; Law, Francis; Wong, Ricky Ngok Shun; Mak, Nai Ki; Yang, Mildred Sze Ming title: A physiologically-based pharmacokinetic model of oseltamivir phosphate and its carboxylate metabolite for rats and humans date: 2019-02-23 words: 11093 flesch: 62 summary: Scaling up of rat PBPK models to humans. Sensitivity analysis of rat PBPK model The sensitivity analysis provided a quantitative means to evaluate how the various input parameters might affect the OC dose metrics in the lungs and plasma when the rats were treated with a single dose of 10 mg/kg OP orally. keywords: blood; brain; concentration; data; dose; fig; humans; lung; model; oseltamivir; parameters; pbpk; pbpk model; plasma; rats; time; tissue cache: admet-628.pdf plain text: admet-628.txt item: #191 of 245 id: admet-632 author: Zadorozhnii, Pavlo V.; Pokotylo, Ihor O.; Kiselev, Vadym V.; Okhtina, Oxana V.; Kharchenko, Aleksandr V. title: Molecular docking studies of salubrinal and its analogs as inhibitors of the GADD34:PP1 enzyme date: 2019-04-03 words: 6193 flesch: 65 summary: The role of endoplasmic reticulum stress in human pathology. Role of endoplasmic reticulum stress in metabolic disease and other disorders. keywords: 7(2; acid; admet; atom; cell; dmpk; docking; fragment; gadd34; molecule; pp1; reticulum; stress; studies cache: admet-632.pdf plain text: admet-632.txt item: #192 of 245 id: admet-638 author: Grandoni, Silvia; Cesari, Nicola; Brogin, Giandomenico; Puccini, Paola; Magni, Paolo title: Building in-house PBPK modelling tools for oral drug administration from literature information date: 2019-02-23 words: 1865 flesch: 70 summary: Human tissues Volume fraction of Phospholipids, Vph Volume fraction of Neutral lipids, Vnl Volume fraction of Water, Vw Adipose 0.002 0.79 0.18 Bone 0.0011 0.074 0.439 Brain 0.0565 0.051 0.77 The volumes related to tissues composition in terms of neutral lipids (nl), neutral phospholipids (nph), extracellular water (ew), intracellular water (iw), the ratios such as the lipoprotein ratio (lr), the albumin ratio (ar) and the tissue concentration of acidic phospholipids (ap) are reported in the species-specific parameters section. keywords: min; p+0.7; parameters cache: admet-638.pdf plain text: admet-638.txt item: #193 of 245 id: admet-64 author: Kumar, Vijay; Mahant, Sheefali; Rao, Rekha; Nanda, Sanju title: Emulgel based topical delivery system for loratadine date: 2015-01-09 words: 7718 flesch: 53 summary: Triethanolamine was used to adjust the pH of the formulation between 6.3 and 6.5. Drug-excipient compatibility studies In the preparation of emulgel formulation, the drug and excipients may interact as they are in close contact with each other, which could result in instability of drug or the formulation. Prior to the preparation of emulgel formulations, preliminary experimental batches were formulated wherein their respective emulsions were prepared without the drug and, checked for their homogeneity and stability. keywords: c10; cetrimide; drug; emulgels; formulation; loratadine; phase; release; s10; skin; stability; study; table; test cache: admet-64.pdf plain text: admet-64.txt item: #194 of 245 id: admet-641 author: Prohens, Rafel; Hunter, Christopher A title: Computational screens can speed up the discovery of pharmaceutical cocrystals date: 2018-12-26 words: 1511 flesch: 52 summary: Keywords Cocrystals; virtual screen; H-bond parameters The search for new cocrystals of APIs can be very expensive in terms of time and economical resources since the number of potential coformers available with suitable toxicity profiles is huge. The method has been further applied in combination with experimental screening techniques to optimize the search for new cocrystals with improved physicochemical properties of APIs, such as nalidixic acid keywords: cocrystal; hunter; prohens; screening cache: admet-641.pdf plain text: admet-641.txt item: #195 of 245 id: admet-647 author: Venkatesh, Sama; Pagilla, Balaraju; Chiluka, Rajeswari; Alvala, Ravi; Pola, Ravi Kumar; Mullangi, Ramesh title: Bioenhancing effects of naringin on atrovastatin date: 2019-08-04 words: 4402 flesch: 57 summary: The administration of AST alone at two test dose levels caused a statistical significant (p<0.001) dose dependent decrease in total cholesterol levels with maximum reduction observed at 2 nd h after drug administration (Table 1). The co- administration of naringin (15 and 30 mg/kg) with AST at two test dose levels (25 and 50 mg/kg) has produced significant reduction in total cholesterol levels and is quantitatively high at 2nd and 4th h after treatment when compared to AST alone treated animals (Table 1). keywords: animals; ast; cholesterol; dose; effect; levels; naringin; plasma; rats cache: admet-647.pdf plain text: admet-647.txt item: #196 of 245 id: admet-648 author: Dittakavi, Sreekanth; Jat, Rakesh Kumar; Mallurwar, Sadanand Rangnathrao; Jairam, Ravi Kumar; Mullangi, Ramesh title: Validated LC-ESI-MS/MS method for the determination of ivosidenib in 10 µL mice plasma: application to a pharmacokinetic study date: 2019-04-03 words: 4280 flesch: 52 summary: Matrix effect Six different lots of plasma samples, spiked with analyte concentration levels at LQC and HQC levels were analyzed. The auto- injector carryover was determined by injecting the highest calibration standard, followed by injection of blank plasma samples. keywords: concentration; i.s; ivosidenib; mice; plasma; samples cache: admet-648.pdf plain text: admet-648.txt item: #197 of 245 id: admet-657 author: Yamauchi, Sachika; Sugano, Kiyohiko title: Permeation characteristics of tetracyclines in parallel artificial membrane permeation assay date: 2019-08-04 words: 3294 flesch: 60 summary: The parallel artificial membrane permeation assay (PAMPA) has been widely used as a high throughput assay for passive membrane permeation Effect of membrane composition on PAMPA permeation of tetracycline (mean ± SD, n = 3 - 9). keywords: buffer; effect; membrane; pampa; permeation; tetracyclines cache: admet-657.pdf plain text: admet-657.txt item: #198 of 245 id: admet-661 author: Vasoya, Jaydip M.; Shah, Ankita V.; Serajuddin, Abu T.M. title: Investigation of possible solubility and dissolution advantages of cocrystals, I: Aqueous solubility and dissolution rates of ketoconazole and its cocrystals as functions of pH date: 2019-04-03 words: 12477 flesch: 47 summary: pH versus solubility of ketoconazole cocrystals The solubility of ketoconazole cocrystal as a function of pH was determined by adjusting the pH of a saturated solution of cocrystal to a lower pH by adding aqueous solutions of respective coformer and to a higher pH by adding NaOH aqueous solutions. When excess amounts of fumaric acid and succinic acid cocrystals were dissolved in water, pH values of the saturated solutions were, respectively, 4.1 and 4.2, and the solubilities of cocrystals were, respectively, 2.6 and 1.5 mg/mL (as ketoconazole equivalents). keywords: acid; acid cocrystals; base; cocrystals; dissolution; drug; fig; fumaric; ketoconazole; ketoconazole solubility; pharmaceutical; profiles; rates; solid; solubility; solutions; succinic; water cache: admet-661.pdf plain text: admet-661.txt item: #199 of 245 id: admet-667 author: Shaik, Abdul Naveed; Khan, Ansar Ali title: Physiologically based pharmacokinetic (PBPK) modeling and simulation in drug discovery and development date: 2019-02-23 words: 1264 flesch: 41 summary: Role of drug transporters in drug development: a qualitative and quantitative approach. Development of commercial PBPK software such as PK-Sim (Bayer Technology Services), GastroPlus (Simulations Plus Inc.), SimCYP (Certara), SimBiology (MathWorks) etc. has resulted in increased use of PBPK in drug development. keywords: development; dmpk; drug; pbpk cache: admet-667.pdf plain text: admet-667.txt item: #200 of 245 id: admet-668 author: Gridan, Ionut Mădălin; Ciorsac, Alecu Aurel; Isvoran, Adriana title: Prediction of ADME-Tox properties and toxicological endpoints of triazole fungicides used for cereals protection date: 2019-08-04 words: 6516 flesch: 39 summary: It is possible that investigated triazole fungicides to be metabolized by CYPs. We have also evaluated the skin sensitization potential of investigated triazole fungicides using Pred- Skin computational tool and the results are illustrated in Table 4. keywords: admet; blocker; compounds; computational; data; effects; endocrine; fungicides; herg; human; n n; non; pesticides; potential; predictions; probability; sensitization; sensitizer; skin; triazole; triazole fungicides cache: admet-668.pdf plain text: admet-668.txt item: #201 of 245 id: admet-678 author: Ramirez, Daniela Andrea; Marchevsky, Eduardo; Luco, Juan Maria; Camargo, Alejandra title: Quantitative structure-activity relationship to elucidate human CYP2A6 inhibition by organosulfur compounds date: 2019-08-04 words: 6052 flesch: 53 summary: The present work provides a better understanding of the mechanisms involved, with the final goal of providing information for the future design of CYP2A6 inhibitors based on dietary compounds. Numerous compounds have been proposed and tested as CYP2A6 inhibitors, among them methoxsalen, (R)-(+)-menthofuran, and tranylcypromine can be mentioned. keywords: activity; analysis; compounds; cyp2a6; data; descriptors; equation; model; nicotine; qsar; ra%; study; values cache: admet-678.pdf plain text: admet-678.txt item: #202 of 245 id: admet-686 author: Bergström, Christel A.S.; Avdeef, Alex title: Perspectives in solubility measurement and interpretation date: 2019-04-03 words: 8925 flesch: 54 summary: Computational prediction of drug solubility in fasted simulated and aspirated human intestinal fluid. Perspectives in solubility measurement and interpretation doi: 10.5599/admet.686 88 ADMET & DMPK 7(2) (2019) 88-105; doi: http://dx.doi.org/10.5599/admet.686 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Review Perspectives in solubility measurement and interpretation keywords: acid; admet; amorphous; avdeef; curve; data; dmpk; drug; equilibrium; figure; form; log; molecules; pharm; phase; solid; solubility; solution cache: admet-686.pdf plain text: admet-686.txt item: #203 of 245 id: admet-698 author: Avdeef, Alex title: Multi-lab intrinsic solubility measurement reproducibility in CheqSol and shake-flask methods date: 2019-08-04 words: 5049 flesch: 66 summary: It is expected that future sessions will continue to cover solubility methods and strategies, to critically address the different needs in pharmaceutical research, spanning from drug discovery to drug development. When solubility prediction methods indicate RMSE below 0.15, ‘overfitting’ is probably taking place, overlapping noise with information. keywords: cheqsol; log; measurement; method; molecules; solubility; ssf; values cache: admet-698.pdf plain text: admet-698.txt item: #204 of 245 id: admet-7 author: Tam, Kin title: The Roles of Doxorubicin in Hepatocellular Carcinoma date: 2013-08-29 words: 8150 flesch: 48 summary: When administrated via the hepatic artery, doxorubicin showed anti-tumour effects and partial response in HCC patients. Liver transplantation is the only surgical option for HCC patients with impaired liver function. keywords: 1(3; admet; beads; cancer; chemotherapy; clinical; deb; dmpk; doxorubicin; drug; hcc; journal; liver; patients; survival; tace; treatment; tumour cache: admet-7.pdf plain text: admet-7.txt item: #205 of 245 id: admet-704 author: Ono, Asami; Matsumura, Naoya; Kimoto, Takahiro; Akiyama, Yoshiyuki; Funaki, Satoko; Tamura, Naomi; Hayashi, Shun; Kojima, Yukiko; Fushimi, Masahiro; Sudaki, Hiroshi; Aihara, Risa; Haruna, Yuka; Jiko, Maiko; Iwasaki, Masaru; Fujita, Takuya; Sugano, Kiyohiko title: Harmonizing solubility measurement to lower inter-laboratory variance – progress of consortium of biopharmaceutical tools (CoBiTo) in Japan date: 2019-08-04 words: 5231 flesch: 61 summary: For the assessment of drug solubility in physiological gastrointestinal conditions, an HCl solution of pH 1 to 2 is often used. The purpose of the present study was to harmonize the experimental procedures of solubility measurements by the shake-flask method for low solubility drugs to lower inter-laboratory variance. keywords: drug; equilibrium; japan; measurement; model; pharm; solubility; variance cache: admet-704.pdf plain text: admet-704.txt item: #206 of 245 id: admet-724 author: Rajput, Rahul; Narkhede, Jitendra; Naik, Jitendra B title: Nanogels as nanocarriers for drug delivery: A review date: 2020-03-04 words: 6357 flesch: 46 summary: Nanogel systems could be easily prepared with biomacromolecules with the maximum entrapment ability and stability of the resulting formulation in dispersion. Nanogel systems control pharmaceutically- active compounds with different drug structures. keywords: acid; applications; block; cross; delivery; dmpk; drug; drug delivery; figure; http://dx.doi.org/10.5599/admet.724; journal; linking; nanogels; polymer; polymerisation; release; size; temperature cache: admet-724.pdf plain text: admet-724.txt item: #207 of 245 id: admet-729 author: Scior, Thomas R.F.; Quiroga, Israel title: Induced fit for cytochrome P450 3A4 based on molecular dynamics date: 2019-12-10 words: 7262 flesch: 59 summary: Four combinations of enzyme and substrate structures as input for Molecular Dynamics The following section describes how four input models for MD were created from a pair of PDB entries. A larger RMSD value (typically 4 to 6 or 7) indicates that protein structures have moved more freely and have suffered larger geometrical shifts [27]. keywords: 1tqn; 3nxu; changes; crystal; enzyme; fit; ligand; loop; protein; rit; rmsd; site; structures; substrate; systems; table cache: admet-729.pdf plain text: admet-729.txt item: #208 of 245 id: admet-733 author: Holdgate, Geoffrey; Embrey, Kevin; Milbradt, Alexander; Davies, Gareth title: Biophysical methods in early drug discovery date: 2019-12-10 words: 10426 flesch: 48 summary: It has been applied both in the characterisation of target proteins, where it has been primarily focussed on quality control as well as target identification and validation. The sensitivity means that relatively low amounts of target protein are required, of course there is no requirement for labelling of reagents and the process can be automated, all features that contribute to the quality, speed and cost considerations required when deciding upon a primary screening approach. keywords: 7(4; admet; affinity; assay; binding; compounds; data; discovery; dmpk; drug; figure; fragment; hits; hts; ligand; mass; methods; nmr; protein; screening; spr; target; throughput cache: admet-733.pdf plain text: admet-733.txt item: #209 of 245 id: admet-737 author: Zloh, Mire title: NMR spectroscopy in drug discovery and development: Evaluation of physico-chemical properties date: 2019-12-10 words: 4624 flesch: 44 summary: Therefore, despite its disadvantages, NMR spectroscopy plays a significant role in the drug discovery and development processes. The new peaks that appear in samples, possibly during the degradation studies, can be quantified by NMR and further characterized by a combination of NMR spectroscopy and mass spectrometry (MS) protocol (Figure 2) keywords: admet; chemical; compounds; determination; development; discovery; drug; molecules; nmr; pharmaceutical; properties; qnmr; signal; solubility; spectroscopy cache: admet-737.pdf plain text: admet-737.txt item: #210 of 245 id: admet-757 author: Valko, Klara Livia; Rava, Silvia; Bunally, Shenaz; Anderson, Scott title: Revisiting the application of Immobilized Artificial Membrane (IAM) chromatography to estimate in vivo distribution properties of drug discovery compounds based on the model of marketed drugs date: 2020-03-04 words: 8096 flesch: 59 summary: It has been found that IAM columns retain strongly positively charged compounds as the IAM columns are negatively charged on the surface similar to cell membranes Hence the aim was to establish new CHI (IAM) values for the system suitability test compounds that could be reproduced on the new batches of IAM columns. keywords: binding; chi; columns; compounds; data; distribution; iam; iam columns; iam.pc.dd2; log; new; values cache: admet-757.pdf plain text: admet-757.txt item: #211 of 245 id: admet-760 author: Fernández-Pumarega, Alejandro; Martín-Sanz, Belén; Amézqueta, Susana; Fuguet, Elisabet; Rosés, Martí title: Estimation of the octanol-water distribution coefficient of basic compounds by a cationic microemulsion electrokinetic chromatography system date: 2020-03-04 words: 6898 flesch: 60 summary: The similarity between different systems can be determined by comparing the coefficients resulting from the characterization of the systems by the SPM. For this reason, an alternative MEEKC system based on a cationic surfactant has been evaluated to estimate Po/w or Do/w of neutral compounds and ionized bases. keywords: coefficients; compounds; estimation; log; log po; meekc; octanol; partition; system; ttab; values; water cache: admet-760.pdf plain text: admet-760.txt item: #212 of 245 id: admet-761 author: Sara Soriano-Meseguer, Elisabet Fuguet, Adriana Port, Martí Rosés title: Optimization of experimental conditions for skin-PAMPA measurements date: 2021-04-22 words: 5615 flesch: 58 summary: Permeability test for transdermal and local therapeutic patches using Skin PAMPA method. Skin PAMPA: Application in practice. keywords: assay; compounds; conditions; incubation; log; membrane; pampa; permeability; permeation; skin; stirring; time; values cache: admet-761.docx plain text: admet-761.txt item: #213 of 245 id: admet-767 author: Verbić, Tatjana title: Applications of biophysical techniques in drug discovery and development date: 2019-12-10 words: 868 flesch: 39 summary: [3] provides a review about the use of biophysical methods in early phases of drug discovery, which represents an update of previously published book chapter [1]. Biophysical methods in early drug discovery. keywords: development; discovery; drug; techniques cache: admet-767.pdf plain text: admet-767.txt item: #214 of 245 id: admet-782 author: Zakkula, Ashok; Kurakula, Pavan Kumar; Dittakavi, Sreekanth; Daram, Prasanthi; Bestha, Ram Murthi; Zainuddin, Mohd; Trivedi, Ravi Kumar; Mullangi, Ramesh title: Validated HPLC method for quantification of copanlisib in mice plasma: application to a pharmacokinetic study date: 2020-03-04 words: 4230 flesch: 50 summary: In clinic, at efficacy dose of 0.8 mg/kg, copanlisib plasma concentrations were ~50 ng/mL at 8 h (both on day-1 and day-15) in patients with non-Hodgkin’s lymphoma and advanced solid tumors The selectivity of the proposed method was assessed by evaluating the presence of interfering the peaks at the retention times of copanlisib and the IS in six different batches of blank mice plasma samples. keywords: copanlisib; hplc; method; mice; min; plasma; samples cache: admet-782.pdf plain text: admet-782.txt item: #215 of 245 id: admet-796 author: Dixit, Abhishek; Kiran, Vinay; Gabani, Bhavesh Babulal; Mullangi, Ramesh title: Validated DBS method for filgotinib quantitation in rat dried blood spots and its application to a pharmacokinetic study in rats date: 2020-06-15 words: 4865 flesch: 51 summary: Excellent correlation was observed between DBS versus plasma filgotinib concentrations, indicating that the DBS method can be used as an alternative for plasma sampling for pharmacokinetic analysis. It can directly affect the accuracy of the analysis in DBS samples. keywords: blood; concentration; dbs; filgotinib; method; plasma; rat; samples; study; time cache: admet-796.pdf plain text: admet-796.txt item: #216 of 245 id: admet-797 author: Yamauchi, Sachika; Inoue, Daisuke; Sugano, Kiyohiko title: Permeation characteristics of tetracyclines in parallel artificial membrane permeation assay II: Effect of divalent metal ions and mucin date: 2020-06-15 words: 4672 flesch: 65 summary: ADMET & DMPK 8(2) (2020) 129-138 Effect of metal ions on PAMPA permeation of tetracyclines doi: http://dx.doi.org/10.5599/admet.797 131 Oxytetracycline hydrochloride (OTC), minocycline hydrochloride (MINO), and doxycycline hyclate (DOXY) were purchased from TCI (Tokyo, Japan). The fraction of each molecular species (L 0 , L -1 , L -2 , M 2+ L -1 , M 2+ L -2 : L = tetracyclines, M = metal) (Figure 3) was calculated from the pKa values and the metal ion ADMET & DMPK 8(2) (2020) 129-138 Effect of metal ions on PAMPA permeation of tetracyclines doi: http://dx.doi.org/10.5599/admet.797 133 association constants (KML = keywords: effect; ions; membrane; metal; mucin; pampa; permeation; tetracyclines cache: admet-797.pdf plain text: admet-797.txt item: #217 of 245 id: admet-8 author: Wan, Hong title: Editorial Board Member: brief biography date: 2013-08-29 words: 273 flesch: 35 summary: Before moving back to China in 2010, he worked for AstraZeneca RD, Mölndal, Sweden for 10 years, from Discovery DMPK & Bioanalytical Chemistry to Lead Generation DMPK and Physical Chemistry, and as a Principal Scientist since 2007. ADMET & DMPK X(Y) (20xx) pp-pp; doi: 10 doi: 10.5599/admet.1.3.8 45 ADMET & DMPK 1(3) (2013) 45; doi: 10.5599/admet.1.3.8 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Editorial Board Member: brief biography Hong Wan Dr. Hong Wan is currently Executive Director and Head of DMPK/Tox of Shanghai Hengrui Pharmaceutical CO LTD (SHHRP). keywords: dmpk cache: admet-8.pdf plain text: admet-8.txt item: #218 of 245 id: admet-801 author: Medina-López, Raúl; Guillén-Moedano, Sergio; Hurtado, Marcela title: In vitro release studies of furosemide reference tablets: influence of agitation rate, USP apparatus and dissolution media date: 2020-06-29 words: 6343 flesch: 50 summary: DD Solver: an add-in program for modeling and comparison of drug dissolution profiles. Additionally, zero-order, first-order, Higuchi, Hixson-Crowell, Makoid-Banakar, and Weibull models were used to adjust furosemide dissolution data. keywords: apparatus; buffer; dissolution; drug; flow; furosemide; min; release; rpm; tablets; usp; usp apparatus cache: admet-801.pdf plain text: admet-801.txt item: #219 of 245 id: admet-811 author: Misra, Shashi Kiran; Pathak, Kamla title: Supercritical fluid technology for solubilization of poorly water soluble drugs via micro- and naonosized particle generation date: 2020-06-29 words: 10841 flesch: 44 summary: The accuracy presented by SCF processes permits micronization of drug particles, often to submicron stage. The review elaborates the applications of Rapid Expansion of Supercritical Solutions (RESS), Supercritical Anti Solvent (SAS) and Particles from Gas Saturated Solutions (PGSS) for the generation of micro- and nano sized drug particles and composite particles. keywords: bioavailability; co2; dissolution; drug; enhancement; fluids; gas; journal; nanoparticles; particle; pgss; process; rate; ress; sas; scf; size; solid; solubility; solvent; supercritical; technology cache: admet-811.pdf plain text: admet-811.txt item: #220 of 245 id: admet-829 author: Johnson, Kevin Charles title: Mechanistic modeling of gastrointestinal motility with integrated dissolution for simulating drug absorption date: 2020-06-09 words: 4925 flesch: 55 summary: Vj time-dependent volume (mL) of plug j Xoij initial solid drug mass (mg) in the GI tract in plug j from particle size fraction i In keeping with the generally accepted view that the main site of drug absorption is the small intestine and not the stomach [13], kaj was assumed to be zero while plug j was in the stomach. The spacing of plug emptying times was intentionally exaggerated to allow visual distinction between the plugs. keywords: absorption; dissolution; drug; emptying; figure; fluid; gastric; model; plugs; stomach cache: admet-829.pdf plain text: admet-829.txt item: #221 of 245 id: admet-830 author: Meola, Tahlia R; Paxton, Kara; Joyce, Paul; Schultz, Hayley B; Prestidge, Clive A title: The effect of drug ionization on lipid-based formulations for the oral delivery of anti-psychotics date: 2020-07-17 words: 7517 flesch: 47 summary: Preparation of drug loaded lipid emulsions The equilibrium solubilities of LUR and RIS in Miglyol® 812, Capmul® MCM and soybean oil were determined by adding excess drug to a known quantity of lipid. Each value represents the mean ± SD, n = 3. Impact of RIS reformulation on dissolution and release The opposite trend in performance was evident for RIS formulations, whereby the dissolution of pure RIS was superior to both LBFs, reaching 28.0 ± 1.0 % (156.1 µg/mL) after a 2 h period (Figure 5). keywords: conditions; dissolution; drug; emulsion; formulations; https://dx.doi.org/10.5599/admet.830; lipid; lur; min; release; ris; silica; slh; solubilisation cache: admet-830.pdf plain text: admet-830.txt item: #222 of 245 id: admet-831 author: Vihinen, Mauno title: Solubility of proteins date: 2020-06-28 words: 4612 flesch: 48 summary: A benchmark of protein solubility prediction methods on UDP- dependent glycosyltransferases. Methods and approaches are described for prediction of protein solubility and aggregation, as well as predictions of consequences of amino acid substitutions. keywords: acid; aggregation; amino; amyloid; methods; prediction; protein; protein solubility; sequence; solubility; structures cache: admet-831.pdf plain text: admet-831.txt item: #223 of 245 id: admet-834 author: Ermondi, Giuseppe; Poongavanam, Vasanthanathan; Vallaro, Maura; Kihlberg, Jan; Caron, Giulia title: Solubility prediction in the bRo5 chemical space: where are we right now? date: 2020-07-08 words: 4038 flesch: 44 summary: Computational prediction of drug solubility in water-based systems: Qualitative and quantitative approaches used in the current drug discovery and development setting. Solubility models for a dataset of 10 drugs in bRo5 space. keywords: bro5; chemical; compounds; descriptors; drugs; log; models; solubility; space cache: admet-834.pdf plain text: admet-834.txt item: #224 of 245 id: admet-839 author: Štukelj, Jernej; Agopov, Mikael; Yliruusi, Jouko; Strachan, Clare J.; Svanbäck, Sami title: Image-based dissolution analysis for tracking the surface stability of amorphous powders date: 2020-07-13 words: 4845 flesch: 57 summary: The approach of measuring amorphous solubility using the SPA technology was recently validated by Štukelj et al. (2019), ADMET & DMPK 8(4) b Reference [18] http://dx.doi.org/10.5599/admet.839 Jernej Štukelj et al. ADMET & DMPK 8(4) (2020) 401-409 406 Tracking the solid-state changes and amorphous solubility over time The XRPD diffractograms recorded over time of the two amorphous samples stored at 22 °C/23 % RH and 22 °C/75 % RH are presented in Figure 3. keywords: crystallization; dissolution; form; indomethacin; sample; solubility; spa; xrpd cache: admet-839.pdf plain text: admet-839.txt item: #225 of 245 id: admet-841 author: Abrami, Michela; Grassi, Lucia; Di Vittorio, Rosario; Hasa, Dritan; Perissutti, Beatrice; Voinovich, Dario; Grassi, Gabriele; Colombo, Italo; Grassi, Mario title: Dissolution of an ensemble of differently shaped poly-dispersed drug particles undergoing solubility reduction: mathematical modelling date: 2020-07-14 words: 9753 flesch: 57 summary: (4) states that the drug flux leaving the solid surface depends on km and on the difference between drug solubility and drug concentration at the solid-liquid interface on the liquid side. Mathematical modelling of drug dissolution. keywords: dissolution; drug; figure; liquid; model; particles; phase; solubility; surface cache: admet-841.pdf plain text: admet-841.txt item: #226 of 245 id: admet-843 author: Dascălu, Daniela; Roman, Diana Larisa; Filip, Madalina; Ciorsac, Alecu Aurel; Ostafe, Vasile; Isvoran, Adriana title: Solubility and ADMET profiles of short oligomers of lactic acid date: 2020-06-28 words: 5812 flesch: 46 summary: Method Within this study, we have considered short PLA oligomers (OLAs) containing from 1 to 40 lactic acid units. No 0.49 Data presented in Table 3 illustrate that PLA short oligomers are predicted to have good gastrointestinal absorption and they are not considered substrates of the P-glycoprotein. keywords: acid; admet; ali; chemical; data; doi; effects; log; olas; oligomers; pla; potential; profiles; solubility; tool; values cache: admet-843.pdf plain text: admet-843.txt item: #227 of 245 id: admet-844 author: Castillo-Henríquez, Luis; Vargas-Zúñiga, Rolando; Pacheco-Molina, Jorge; Vega-Baudrit, Jose title: Electrospun nanofibers: A nanotechnological approach for drug delivery and dissolution optimization in poorly water-soluble drugs date: 2020-07-05 words: 15413 flesch: 42 summary: In addition to that, Miguel et al. have worked with electrospun nanofibers loaded with bioactive molecules for improving wound healing [7]. However, among the mentioned applications of electrospun nanofibers, the most relevant is their capacity to act as drug delivery systems due to their high loading capacity, faster dissolution kinetics, APIs simultaneous delivery, and encapsulation. keywords: admet; applications; approach; delivery; dissolution; dmpk; drug; drug delivery; electrospinning; electrospun; electrospun nanofibers; engineering; https://dx.doi.org/10.5599/admet.844; jet; journal; materials; nanofibers; pharmaceutical; polymer; process; properties; release; science; solubility; solution; solvent; system; wang; water cache: admet-844.pdf plain text: admet-844.txt item: #228 of 245 id: admet-846 author: Vertzoni, Maria; Koulouri, Christina; Poulou, Androniki; Goumas, Konstantinos; Reppas, Christos title: Exploring the impact of Crohn’s disease on the intragastric environment of fasted adults date: 2020-06-15 words: 3058 flesch: 51 summary: Inter-subject variability of pepsin activity, and total bile acids content was high in both the healthy and the patients’ groups. Keywords intragastric volume; pH; osmolality; surface tension; pepsin activity; bile salts Introduction During the last two decades, substantial progress has been made in characterizing physicochemically the gastrointestinal (GI) contents of healthy adults [1] resulting to the development of novel in vitro and in silico methodologies for evaluating the luminal fate of orally administered drug products [2]. keywords: adults; crohn; disease; gastric; patients cache: admet-846.pdf plain text: admet-846.txt item: #229 of 245 id: admet-850 author: Gigante, Valeria; Pauletti, Giovanni M. ; Kopp, Sabine; Xu, Minghze ; Gonzalez-Alvarez, Isabel; Merino, Virginia; McIntosh, Michelle P. ; Wessels, Anita; Lee, Beom-Jin; Rezende, Kênnia Rocha ; Scriba, Gerhard K.E.; Jadaun, Gaurav P. S.; Bermejo, Marival title: Global testing of a consensus solubility assessment to enhance robustness of the WHO biopharmaceutical classification system date: 2020-10-07 words: 8358 flesch: 30 summary: Intra-laboratory variability was ≤5 %, and no apparent association of inter-laboratory variability with API solubility was discovered. The time required to reach equilibrium was experimentally defined during a preliminary experiment performed at the pH value where lowest API solubility was predicted. keywords: absorption; admet; api; apis; bcs; classification; data; dmpk; doi; dose; drug; health; https://dx.doi.org/10.5599/admet.850; laboratories; medicines; model; permeability; pharmaceutical; protocol; solubility cache: admet-850.pdf plain text: admet-850.txt item: #230 of 245 id: admet-881 author: Dahlgren, David; Sjögren, Erik; Lennernäs, Hans title: Intestinal absorption of BCS class II drugs administered as nanoparticles: A review based on in vivo data from intestinal perfusion models date: 2020-09-17 words: 8998 flesch: 47 summary: A summary of data from both fasted and fed simulated conditions is included, because prandial state has a strong effect on rate and extent of intestinal drug absorption for some drug products. +46 – 18 471 4317; Fax: +46 – 18 471 4223 Received: June 26, 2020; Revised: September 10, 2020; Published: September 17, 2020 Abstract An established pharmaceutical strategy to increase oral drug absorption of low solubility–high permeability drugs is to create nanoparticles of them. keywords: absorption; aprepitant; bcs; bioavailability; class; danazol; dissolution; drug; journal; lennernäs; model; nanoparticles; perfusion; permeability; pharmaceutical; rate; size; solubility; vivo cache: admet-881.pdf plain text: admet-881.txt item: #231 of 245 id: admet-882 author: Ferreira, Abigail ; Moreira, Sara; Lapa, Rui; Vale, Nuno title: Permeability evaluation of gemcitabine-CPP6 conjugates in Caco-2 cells date: 2020-10-26 words: 3657 flesch: 48 summary: Cells were seeded in the apical side (0.5 mL of cells per well, cell density of 4.0 x 10 5 cells/mL). http://www.pub.iapchem.org/ojs/index.php/admet/index Original scientific paper Permeability evaluation of gemcitabine-CPP6 conjugates in Caco-2 cells Abigail Ferreira 1,2 , Sara Moreira 1,3 , Rui Lapa 2 and Nuno Vale 1,4* 1 OncoPharma Research Group, Center for Health Technology and Services Research (CINTESIS), Rua Dr. Plácido da Costa, 4200-450 Porto, Portugal 2 LAQV/REQUIMTE, Laboratory of Applied Chemistry, Department of Chemical Sciences, Faculty of Pharmacy, University of Porto, Rua de Jorge Viterbo Ferreira, 228, 4050-313 Porto, Portugal 3 Faculty of Sciences, University of Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal 4 Faculty of Medicine, University of Porto, Al. keywords: caco-2; cells; compartment; conjugates; cpp6; dmpk; drug; gemcitabine; medium; monolayer; permeability cache: admet-882.pdf plain text: admet-882.txt item: #232 of 245 id: admet-888 author: Avdeef, Alex title: Do you know your r2? date: 2020-08-30 words: 3138 flesch: 62 summary: This commentary briefly reviews the definitions of three types of r 2 and RMSE statistics (model validation, bias compensation, and Pearson) and how systematic errors due to shortcomings in solubility prediction models can be differently indicated by the choice of statistical indices. This can be confusing when comparing prediction models. keywords: bias; prediction; statistics cache: admet-888.pdf plain text: admet-888.txt item: #233 of 245 id: admet-9 author: Wan, Hong title: What ADME tests should be conducted for preclinical studies? date: 2013-08-29 words: 4448 flesch: 37 summary: Keywords  DMPK, PK, toxicity, safety, screening cascade, metabolite, drug‐drug interaction, investigational new drug    1. DMPK/ADME: definition and study purpose  DMPK, or Drug Metabolism and Pharmacokinetics, is an important part of studies often referred to as  ADME (Absorption, Distribution, Metabolism, and Elimination).    [7] FDA: Guidance for Industry Content and Format of Investigational New Drug Applications (INDs) for  Phase 1 Studies of Drugs, Including Well‐Characterized, Therapeutic, Biotechnology‐derived  Products (1997)  keywords: adme; data; drug; metabolite; safety; studies; vivo cache: admet-9.pdf plain text: admet-9.txt item: #234 of 245 id: admet-905 author: Ibrahim, Manal; Ahmeid, Mutaz title: Metformin effects on zonulin level in polycystic ovarian women date: 2020-12-08 words: 3945 flesch: 62 summary: The prevalence of polycystic ovary syndrome in a community sample assessed under contrasting diagnostic criteria. Changes in glucose tolerance over time in women with polycystic ovary syndrome: a controlled study. keywords: decrease; homa; insulin; metformin; patients; pcos; resistance; syndrome; testosterone; women; zonulin cache: admet-905.pdf plain text: admet-905.txt item: #235 of 245 id: admet-909 author: Sridharan, Kannan; Al Banna, Rashed; Husain, Aysha title: Evaluation of pharmacokinetics of warfarin from validated pharmacokinetic-pharmacodynamic model date: 2021-01-18 words: 2544 flesch: 47 summary: Association between liver weights and predicted pharmacokinetic parameters Scatterplot revealed significant correlations between warfarin CL (r=0.2; p=0.04) and Vd (r= -0.2; p=0.03) with weight of the liver (Figure 3). Warfarin pharmacokinetics has not been described in our population. keywords: cmax; day; parameters; study; warfarin cache: admet-909.pdf plain text: admet-909.txt item: #236 of 245 id: admet-910 author: Bergström, Christel; Llinàs, Antonio title: Strategies of solubility enhancement and perspectives in solubility measurements of pharmaceutical compounds date: 2020-09-27 words: 2050 flesch: 45 summary: The authors also contrast their models to other solubility models, providing an updated view on the standing of this field. In relation to generation of more predictive solubility models, Mitchell contributes with a paper using three different machine learning models to predict the ‘2019 Solubility challenge dataset’ keywords: admet; compounds; dissolution; dmpk; issue; models; solubility cache: admet-910.pdf plain text: admet-910.txt item: #237 of 245 id: admet-913 author: Addepalli, Ramani; Mullangi, Ramesh title: A concise review on lipidomics analysis in biological samples date: 2020-12-08 words: 11862 flesch: 39 summary: Lipid analysis by matrix-assisted laser desorption and ionization mass spectrometry: It is highly advisable to process the samples immediately, especially with the whole blood samples [8] or at least flash frozen as lipid samples exhibit substantial circadian variations. keywords: 9(1; acid; analysis; analytical; chemistry; chromatography; dmpk; doi; fatty; http://dx.doi.org/10.5599/admet.913; identification; ion; ionization; journal; lipid; lipidomics; liquid; maldi; mass; mass spectrometry; mobility; phase; resolution; review; samples; separation; shotgun; species; spectrometry; technique; time cache: admet-913.pdf plain text: admet-913.txt item: #238 of 245 id: admet-916 author: Elezović, Alisa; Marić, Amina; Biščević, Amila; Hadžiabdić, Jasmina; Škrbo, Selma; Špirtović-Halilović, Selma; Rahić, Ognjenka; Vranić, Edina ; Elezović, Amar title: In vitro pH dependent passive transport of ketoprofen and metformin date: 2020-12-08 words: 6299 flesch: 48 summary: Papp values [19]; c Papp values obtained by Ussing chambers' model The mean Papp value shown in Table 3 was 9.83 ×10 -8 cm s -1 . keywords: absorption; donor; ketoprofen; membrane; metformin; papp; permeability; permeation; ph values; substance; transport; values cache: admet-916.pdf plain text: admet-916.txt item: #239 of 245 id: admet-923 author: Sugano, Kiyohiko title: Lost in modelling and simulation? date: 2021-03-20 words: 18464 flesch: 56 summary: Method section Based on the scientific ethics of transparency and reproducibility, authors are requested to disclose the model equations, physiological parameters, and drug parameters (section 2.1) that are sufficient for peer- review (or appropriate references to them). Drug parameters are available from preclinical in vitro studies (Table 1). keywords: 9(2; absorption; admet; approach; calculation; case; clinical; data; dissolution; dmpk; drug; effect; j. pharm; model; modelling; parameter; pbpk; pbpk modelling; permeability; pharm; prediction; sci; section; simulation; solubility; sugano; vitro; vivo cache: admet-923.pdf plain text: admet-923.txt item: #240 of 245 id: admet-929 author: Valko, Klara Livia; Zhang, Tong title: Biomimetic properties and estimated in vivo distribution of chloroquine and hydroxy-chloroquine enantiomers date: 2021-01-25 words: 8227 flesch: 60 summary: binding % error is larger at the middle range (± 10 %) and much smaller above 90 % binding (±0.1 %), the estimation of the total plasma protein binding includes the model error of ± 0.36 in log k PPB values. Table 4 shows the measured phospholipid and protein binding data of the two compounds obtained using the standard 6 min protocol keywords: agp; binding; chiralpak; chloroquine; compounds; data; distribution; doi; enantiomers; hcq; hsa; ipa; log; min; plasma; properties; protein cache: admet-929.pdf plain text: admet-929.txt item: #241 of 245 id: admet-941 author: Meshcheryakova, Svetlana ; Shumadalova, Alina ; Beylerli, Ozal ; Gareev, Ilgiz title: Synthesis and biological activity of 2-[6-methyl-4-(thietan-3-yloxy)pyrimidin-2-ylthio]acetohydrazide derivatives date: 2021-02-18 words: 5871 flesch: 69 summary: 1 H NMR (300 MHz, CDCl3, δ, ppm): 2.08 (Z), 2.23 (E) (3Н, s, 6 C–CH3,), 3.28- 3.34(E), 3.44-3.50 (Z) (4H, m, S(CH2)2), 5.79-5.90 (E, Z) (1H, m, OCH), 6.18 (E), 6.30 (Z) (1H, s, 5 C–H), 3.87 (Z), 3.92 (E) (1H, s, SCH2CO), 8.69 (Z), 9.72 (E) (1H, wid s, CONH), 2.34 (E), 2.43 (Z) s (3H, N=C(CH3)); 6.18 (E, Z) s (2H, NH2); 6.67 (E, Z) d (2Нarom, J 8.4 Hz); 7.60 (E, Z) d (2Нarom, J 8.6 Hz). 13 C NMR (125,5 MHz, CDCl3, δ, ppm): 165.98 (E, Z) (C 6 ); 23.71 (E); 24.01 (Z) ( 6 C- CH3); 102.19 (E); 103.34 (Z) ( 5 CH); 167.46 (E, Z); ( 4 C); 69.47 (E); 70.23 (Z) (OC 3 ); 35.09 (Z); 35.49 (E) (SC 2,4 ); 168.49 (E, Z) ( 2 C); 33.36 (E); 33.80 (Z) (2-SCH2CO); 170.78 (E, Z) (2-SCH2CO); 12,95 (E), 13,69 (Z) (=C(CH3)); 126,15 (E), 126,63 (Z) (СНarom); 128,33 (Z), 128,47 (E) (СНarom); 129,51 (E), 129,69 (Z) (СНarom); 137,65 (E, Z) (Сarom); 148,29 (E), 149,05 (Z) (=C(CH3)). keywords: nmr; sch2co cache: admet-941.pdf plain text: admet-941.txt item: #242 of 245 id: admet-942 author: Vargas, Ronny; Medina, Laura; Egurbide, Andrea title: Organ-on-a-Chip systems for new drugs development date: 2021-03-20 words: 15218 flesch: 49 summary: Organoids and organ chips in ophthalmology. Furthermore, OoC have the potential to reduce and supplement the use of animals, cell models, and even humans in new drugs development [7]. keywords: 9(2; admet; blood; brain; cancer; cell; challenges; chip; chip systems; culture; development; dmpk; drug; engineering; evaluation; figure; http://doi.org/10.5599/admet.942; human; liver; lung; models; ooc; ooc systems; organ; studies; study; systems; tissue; vitro; wang cache: admet-942.pdf plain text: admet-942.txt item: #243 of 245 id: admet-951 author: Polonchuk, Liudmila; Gentile, Carmine title: Current state and future of 3D bioprinted models for cardio-vascular research and drug development date: 2021-08-25 words: 6047 flesch: 42 summary: Despite the latest improvements in structural organization of cells within bioprinted cardiac tissues, their optimal vascular network and contractile function remain the major challenges to overcome before expanded use of clinically relevant constructs could be readily available [4]. This article aims at providing an overview about the most commonly used bioengineered tissues, focusing on 3D bioprinted cardiac cells and how they have been utilized for drug discovery and development. keywords: 3d bioprinting; bioprinting; cardiac; cardiovascular; cells; constructs; development; drug; engineering; gentile; heart; human; models; research; tissue cache: admet-951.pdf plain text: admet-951.txt item: #244 of 245 id: admet-979 author: Falcón-Cano, Gabriela; Molina, Christophe; Cabrera-Pérez, Miguel Angel title: ADME prediction with KNIME: A retrospective contribution to the second “Solubility Challenge” date: 2021-07-12 words: 4426 flesch: 49 summary: In our previous publication, we presented a new method based on recursive random forest approaches to predict aqueous solubility values of drug and drug-like molecules [4]. Considering that our model was developed from a database of aqueous solubility values with limited information on the experimental conditions of the solubility assay, could our model successfully predict the intrinsic solubility values of the two sets of drugs used in the second Solubility Challenge? keywords: challenge; data; log; mean; model; molecules; prediction; set; solubility; test cache: admet-979.pdf plain text: admet-979.txt item: #245 of 245 id: admet-995 author: Stergiopoulos, Chrysanthos; Tsopelas, Fotios; Valko, Klara title: Prediction of hERG inhibition of drug discovery compounds using biomimetic HPLC measurements date: 2021-06-10 words: 8095 flesch: 56 summary: Prediction of hERG inhibition of drug discovery compounds using biomimetic HPLC measurements doi: http://dx.doi.org/10.5599/admet.995 191 ADMET & DMPK 9(3) (2021) 191-207; doi: https://doi.org/10.5599/admet.995 Open Access : ISSN : 1848-7718 http://www.pub.iapchem.org/ojs/index.php/admet/index Original scientific paper Prediction of hERG inhibition of drug discovery compounds using biomimetic HPLC measurements Chrysanthos Stergiopoulos 1* , Fotios Tsopelas 1 and Klara Valko 2 1 Laboratory of Inorganic and Analytical Chemistry, School of Chemical Engineering, National Technical University of Athens 2 Bio-Mimetic Chromatography Ltd. Stevenage, Herts, United Kingdom *Corresponding Author: Chrysanthos Stergiopoulos; E-mail: chrisxp3@hotmail.com; Tel.: +302107724022 Received: April 06, 2021; Revised: May 20, 2021; Available online: June 06, 2021 Abstract The major causes of failure of drug discovery compounds in clinics are the lack of efficacy and toxicity. keywords: admet; agp; basic; binding; biomimetic; chi; compounds; dmpk; drug; herg; iam; inhibition; log; measurements; min; properties; set; values cache: admet-995.pdf plain text: admet-995.txt