Edelweiss Applied Science and Technology ISSN: 2576-8484 Vol. 9, No. 12, 644-657 2025 Publisher: Learning Gate DOI: 10.55214/2576-8484.v9i12.11413 © 2025 by the authors; licensee Learning Gate © 2025 by the authors; licensee Learning Gate History: Received: 15 October 2025; Revised: 20 November 2025; Accepted: 24 November 2025; Published: 11 December 2025 * Correspondence: sanghamitranayak@soa.ac.in Chemical profiling, antioxidant potential, molecular docking and molecular dynamic simulation of essential oil constituents of four Curcuma species Ayushman Gadnayak1, Ananya Nayak1, Swagat Mohanty1, Biswabhusan Dash1, Ambika Sahoo1, Sudipta Jena1, Pratap Chandra Panda1, Asit Ray1, Sanghamitra Nayak1* 1Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar 751003, India; sanghamitranayak@soa.ac.in (S.N.). Abstract: This study presents an extensive phytochemical characterization, antioxidant activity, and in silico analysis of the essential oils derived from the rhizomes of Curcuma amada, Curcuma angustifolia, Curcuma caesia, and Curcuma zedoaria. Gas Chromatography-Mass Spectrometry (GC-MS) analysis demonstrated species-specific variations, with C. amada characterized by major constituents such as myrcene, β-pinene; C. angustifolia by velleral, germacrone, and (2E,6Z)-Farnesol; C. caesia by trans-β- elemenone, curzerenone; whereas C. zedoaria by curzerenone, β-eudesmol acetate, 1,8-cineole. In vitro experiments revealed significant antioxidant capacity in all species, especially in C. angustifolia and C. caesia (DPPH, IC50 = 31.2 ± 0.3 µg/mL and FRAP, EC50 = 23.1 ± 0.2 µg/mL) and (DPPH, IC50 = 39.8 ± 0.5 µg/mL and FRAP, EC50 = 27.0 ± 0.4 µg/mL). In silico docking of primary ingredients against xanthine oxidase revealed sesquiterpenes, including germacrone (–6.5 kcal/mol) and velleral (–6.2 kcal/mol), as effective inhibitors, corroborated by molecular dynamics simulations demonstrating persistent protein-ligand interactions. Curcuma rhizome essential oils show potential as natural antioxidants and xanthine oxidase inhibitors, suggesting their potential in managing oxidative stress- related disorders. Keywords: Antioxidant activity, Curcuma species, Essential oils, Molecular docking, Phytochemical profile. 1. Introduction Curcuma, a genus in the Zingiberaceae family, is known for its medicinal, culinary, and aromatic properties due to its diverse phytoconstituents. Curcuma amada (mango ginger), Curcuma angustifolia (cone turmeric), Curcuma caesia (black turmeric), and Curcuma zedoaria (white turmeric) are significant in traditional Asian medicine and are gaining recognition in modern phytopharmacological research [1, 2]. Curcuma species rhizomes derive essential oils (EOs), which are complex mixtures of monoterpenes and sesquiterpenes, including terpenoid alcohols, ketones, and hydrocarbons. The volatile constituents are primarily responsible for the fragrance and therapeutic efficacy of oils [1, 2]. These substances are utilized in food flavoring, cosmetics, and traditional remedies for conditions like inflammation, microbial infections, neurological disorders, diabetes, and cancer [1, 3]. Curcuma essential oils are extensively researched for their antioxidant activity, as oxidative stress significantly contributes to the development of chronic illnesses. C. amada rhizome oil is a potent blend of essential components, including myrcene, β-pinene, curzerenone, thymol, and linalool [4]. C. caesia is distinguished by various chemicals such as germacrone, curzerene, camphor, and ar-curcumene [5]. C. angustifolia exhibits various chemotypes, including neocurdione, germacrone, and velleral [5]. C. zedoaria is known for its high levels of β-pinene, 1,8-cineole, camphor, and linalool [6]. All four Curcuma species, rich in volatile compounds, are known for their antioxidant, anti-inflammatory, antibacterial, and cytotoxic properties, indicating their therapeutic importance. 44 Edelweiss Applied Science and Technology ISSN: 2576-8484 Vol. 9, No. 12: 644-657, 2025 DOI: 10.55214/2576-8484.v9i12.11413 © 2025 by the authors; licensee Learning Gate The antioxidant activity is a widely studied pharmacological characteristic of Curcuma essential oils, given that oxidative stress significantly contributes to the development of chronic illnesses. Extracts and essential oils of C. amada, C. angustifolia, C. caesia, and C. zedoaria have shown DPPH radical scavenging activity and ferric reduction antioxidant capacity [7-9]. Nonetheless, published papers exhibit considerable variability because of differences in extraction methodologies, plant parts used, and geographical origin. Moreover, limited research has carefully examined these four species using standardized techniques [9]. Moreover, while essential oils are acknowledged for their ability to scavenge free radicals, their mode of action concerning pivotal oxidative enzymes like xanthine oxidase, a primary source of reactive oxygen species, is inadequately defined [10]. The inhibition of xanthine oxidase is pharmacologically significant for treating ailments associated with oxidative stress, such as gout, cardiovascular diseases, and neurodegenerative disorders [11]. In silico studies, such as molecular docking and molecular dynamics simulation, can be applied to study the interaction of phytoconstituents with desirable bioactivities of medicinal plants [12]. Available reports on bioactivity studies of Curcuma species do not include any work on the comparative evaluation of in vitro and in silico bioactivity. However, such comparative in vitro and in silico bioactivity assessments have been reported in other medicinal plants [12-14]. The present work was carried out to analyze the chemical composition and in vitro antioxidant activity of rhizome essential oils of C. amada, C. angustifolia, C. caesia, and C. zedoaria in order to ascertain their therapeutic potential. In silico analysis, such as molecular docking and molecular dynamics simulation of essential oil constituents, was performed to validate the experimental results by revealing the interaction of chemical constituents with the enzyme xanthine oxidase. 2. Materials and Methodology 2.1. Collection and Extraction of Curcuma amada, Curcuma angustifolia, Curcuma caesia, and Curcuma zedoaria Rhizome Essential Oils Fresh rhizomes of C. angustifolia were collected from Similipal in the Mayurbhanj district, whereas C. amada, C. caesia, and C. zedoaria were collected from Khurdha district of Odisha. They were meticulously cleaned to eliminate debris and air-dried until surface dryness was achieved. Hundred grams of rhizomes were used for the extraction of essential oil from each species. The rhizomes were sectioned, coarsely pulverized, and subjected to hydrodistillation using a Clevenger apparatus for 6 to 7 hours. The essential oils (EOs) were isolated, dehydrated using anhydrous sodium sulfate, filtered, and preserved in glass vials, covered with aluminum foil, and stored at 4°C until analysis. 2.2. GC-MS Analysis of Rhizome Essential Oil The chemical composition of the essential oil was analyzed using Gas Chromatography-Mass Spectrometry (GC-MS). The mass spectrometer was set up with a quadrupole and a source temperature of 150°C. The injector and interphase temperatures were maintained at 250°C. The mass scan was conducted from 50 to 600 amu at a rate of 0.2 scans per second, with an inter-scan interval of 0.1 seconds. The electron ionization source was configured to a voltage of 70 eV. The volatile ingredients of C. amada, C. angustifolia, C. caesia, and C. zedoaria rhizome essential oils were identified by matching mass spectra to the NIST08 collection using TurboMass™ software 6.1, comparing experimental retention index values with literature values [15] and injecting authentic standards. An n-alkane series (C8-C20, C21-C40) was injected under the same chromatographic conditions as the sample to compute experimental RI. 2.3. In Vitro Antioxidant Activity 2.3.1. DPPH Assay The 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging study assessed the antioxidant property. Various quantities of the essential oil were combined with a methanolic DPPH solution (0.1 45 Edelweiss Applied Science and Technology ISSN: 2576-8484 Vol. 9, No. 12: 644-657, 2025 DOI: 10.55214/2576-8484.v9i12.11413 © 2025 by the authors; licensee Learning Gate mM) and incubated in darkness for 30 minutes. The absorbance was recorded at 517 nm. Ascorbic acid (AA) and butylated hydroxytoluene (BHT) functioned as standards. The IC₅₀ values, representing the concentration necessary to neutralize 50% of radicals, were determined. 2.4. FRAP Assay The antioxidant capacity of the essential oil was evaluated using the Ferric Reducing Antioxidant Power (FRAP) assay. The test sample was mixed with phosphate buffer (0.2 M, pH 6.6) and potassium ferricyanide (1% w/v), then incubated at 50°C for 20 minutes. Subsequently, trichloroacetic acid (10% w/v) was added, and the mixture was centrifuged. The supernatant was combined with FeCl₃ (0.1% w/v), and absorbance was measured at 700 nm. The EC₅₀ values, representing the effective concentration at which absorbance reached 0.5, were calculated. 2.5. Pre-Processing of Ligand Major bioactive chemicals identified during GC–MS analysis were obtained from the PubChem database (https://pubchem.ncbi.nlm.nih.gov/) in SDF format. The ligands underwent energy minimization and were converted into PDBQT format using AutoDock Vina. Tautomers, stereoisomers, and protonation states were adjusted for docking preparation. 2.6. ADME and Toxicity Study The SwissADME (http://www.swissadme.ch/) was used to predict medication resemblance in all phytocompounds. SwissADME analyzed molecular properties such as molecular weight, hydrogen acceptors and donors, rotatable bonds, and atoms for all phytocompounds using canonical SMILES from PubChem. To determine toxicity class, ProTox-II (https://tox-new.charite.de/protox_II/) was used. Then, substances with LD50 toxicity classes 3-6 were chosen. 2.7. Pre-Processing Of Protein The crystal structure of the target protein Xanthine oxidase (PDB ID: 3NRZ) was obtained from the RCSB Protein Data Bank (PDB) (https://www.rcsb.org/). Protein preparation was conducted using the AutoDock Vina program, including the elimination of water molecules, incorporation of hydrogen atoms, assignment of bond ordering, and energy minimization. 2.8. Protein Binding Site Prediction The PrankWeb server (https://prankweb.cz/) was used to identify the binding sites of target proteins, which were then confirmed by co-crystallized ligand locations. The active site residues were identified using molecular docking analyses within a grid box. 2.9. Molecular Docking AutoDock Vina was used for molecular docking to determine the binding affinity and orientation of ligands within the protein binding pocket. The docking settings were adjusted to ensure thoroughness and meet grid specifications. The study documented binding affinity scores (kcal/mol) and interaction profiles, including hydrogen bonds, hydrophobic, and ionic interactions. 2.10. Desmond Molecular Dynamics Simulation The optimal docked complexes underwent 50 ns MD simulations with Desmond (D. E. Shaw Research: Resources) in an explicit solvent model (TIP3P water box, orthorhombic) for optimal analysis. Counterions were introduced for system neutralization, and a physiological salt content of 0.15 M NaCl was maintained. The OPLS_2005 force field was used. System equilibration was achieved with the NPT ensemble at 300 K and 1 atm. Trajectories were examined for RMSD, RMSF, hydrogen https://pubchem.ncbi.nlm.nih.gov/ http://www.swissadme.ch/ https://tox-new.charite.de/protox_II/ 46 Edelweiss Applied Science and Technology ISSN: 2576-8484 Vol. 9, No. 12: 644-657, 2025 DOI: 10.55214/2576-8484.v9i12.11413 © 2025 by the authors; licensee Learning Gate bonding, hydrophobic contacts, ionic interactions, and water-bridge interactions to evaluate structural stability and binding durability. 2.11. Statistical Analysis R Studio was used to perform statistical visualization, and the data were displayed using a bar plot of antioxidant matrices with standard deviation error bars representing the results (Fig. 1). 3. Result and Discussion 3.1. Essential Oil Composition The hydrodistilled rhizome essential oils of C. amada (light yellow colour), C. angustifolia, C. caesia, and C. zedoaria were purple in colour with a pleasant aroma. The average essential oil yields were determined as follows: 1.00 ± 0.07% for C. amada, 1.10 ± 0.01% for C. angustifolia, 1.50 ± 0.06% for C. caesia, and 1.90 ± 0.05% for C. zedoaria, on a fresh-weight basis. The chemical constituents of four Curcuma species were characterized using GC-MS, and identification was achieved by comparing the mass spectra and retention indices (RI) of each peak with literature-reported RI values and the NIST spectral library. Major components (≥5% area) were further confirmed by co-injection with authentic reference standards. GC-MS analysis identified 67 constituents, accounting for 82.43-95.6% of the total volatile content in the rhizome essential oils of four Curcuma species. Monoterpene hydrocarbons (2.68-87.56%) represented the predominant chemical class in the essential oils, followed by oxygenated monoterpenes (2.48-16.49%), sesquiterpene hydrocarbons (2.28-22.48%), and oxygenated sesquiterpenes (2.09-59.76%). C. angustifolia, C. caesia, and C. zedoaria rhizome essential oils were rich in oxygenated sesquiterpenes, whereas C. amada has the highest percentage of monoterpene hydrocarbons. Table 1. The major constituents of C. amada essential oil are myrcene (63.33%), β-pinene (14.24%), and (E)-β-ocimene (6.28%). The predominant constituents of C. angustifolia are velleral (17.83%), germacrone (12.92%), and (2E,6Z)-farnesol (11.53%), followed by others. Volatile profiling of C. caesia revealed trans-β-elemenone (27.75%), δ-elemene (7.83%), curzerene (7.01%), 1,8-cineole (6.11%), and germacrone (5.45%) as its major constituents. The essential oil of Curcuma zedoaria revealed a sesquiterpene-dominant composition, featuring curzerenone (24.73%), β- eudesmol acetate (14.93%), 1,8-cineole (5.63%), and curzerene (5.05%) as predominant constituents. The major constituents identified in this study exhibit notable biological activities and hold diverse applications in the pharmaceutical and perfumery industries. These phytochemicals have demonstrated antimicrobial, anti-inflammatory, anticancer, and antioxidant properties [16, 17]. Earlier studies on C. amada essential oil reported myrcene as the predominant constituent, comprising over 80% of the total composition Choudhury et al. [18], Singh et al. [19], and Padalia et al. [20]. George et al. [21] reported myrcene and β-pinene as the significant components in C. amada essential oil, similar to our results. C. angustifolia rhizome essential oil is reported to have germacrone and camphor as major compounds [21-23]. Some previous studies reported various compounds, viz. β- elemenone, curzerenone, α-bulnesene, eucalyptol, curzerene, and camphor, predominantly present in the C. caesia rhizome oil [5, 24]. Their results showed that the most predominant class of oil was sesquiterpenes, which is in agreement with our findings. Similarly, Poudel et al. [1] revealed that the most dominant compounds in C. zedoaria were curzerenone, 1,8-cineole, curzerene, and camphor, mostly sesquiterpenoids [1]. Also, another study by Dosoky and Setzer [4] reported a similar kind of result for C. zedoaria essential oil, which predominantly consists of 1,8-cineole, curzerenone/epi-curzerenone, α- copaene, camphor, β-caryophyllene, elemol, germacrone, curzerene, and β-elemene as major compounds [4]. The compounds identified in the current study align with previous research findings. 47 Edelweiss Applied Science and Technology ISSN: 2576-8484 Vol. 9, No. 12: 644-657, 2025 DOI: 10.55214/2576-8484.v9i12.11413 © 2025 by the authors; licensee Learning Gate Table 1. The GC-MS analysis of rhizome essential oils of C. amada, C. angustifolia, C. caesia, and C. zedoaria. Sl no. Compound name RIa RIb Concentration (%) C. amada C. angustifolia C. caesia C. zedoaria 1 α-Thujene 919 930 0.04 - - - 2 Tricyclene 927 926 2.11 0.48 0.38 0.51 3 Camphene 943 954 0.47 1.38 1 1.45 4 Sabinene 966 975 0.32 0.22 - - 5 β-Pinene 974 979 14.24 - 0.65 0.46 6 Myrcene 997 990 63.33 0.24 0.22 0.26 7 α-Terpinene 1013 1017 0.04 - - - 8 ρ-Cymene 1020 1024 0.02 - - - 9 Limonene 1024 1029 0.63 0.61 0.58 - 10 1,8-Cineole 1029 1031 0.91 3.32 6.11 5.63 11 (E)-β-Ocimene 1042 1037 6.28 0.49 - - 12 γ-Terpinene 1052 1059 0.04 - - - 13 Terpinolene 1079 1088 0.04 - - - 14 2-Nonanone 1085 1090 0.35 0.12 0.1 0.12 15 Linalool 1090 1096 0.08 2.55 0.1 16 n-Nonanal 1093 1100 0.25 - - - 17 trans-Thujone 1095 1110 0.17 - - - 18 Camphor 1144 1146 - 3.64 3.96 4.31 19 Isoborneol 1156 1160 0.12 1.88 1.08 1.44 20 trans-β-Terpineol 1167 1163 - 0.43 0.43 0.44 21 α-Terpineol 1174 1188 0.1 0.4 0.56 0.53 22 γ-Terpineol 1190 1199 - 0.51 - - 23 Isobornyl acetate 1281 1285 - - 4.35 1.2 24 2-Undecanone 1286 1294 0.12 - - - 25 δ-Elemene 1327 1338 - 0.8 7.83 - 26 Eugenol 1344 1359 0.38 - - - 27 α-Copaene 1366 1376 - 0.11 - - 28 β-Elemene 1380 1390 0.07 4.1 3.5 29 β-caryophyllene 1410 1419 1.75 2.92 0.9 0.5 30 γ-Elemene 1420 1436 - 0.31 0.24 0.2 31 Aromadendrene 1439 1441 - 0.32 0.32 0.19 32 α-Humulene 1444 1454 0.2 0.94 0.24 0.25 33 allo-Aromadendrene 1479 1460 - 0.19 0.19 0.12 34 Germacrene D 1487 1484 0.04 3.46 0.14 1.89 35 γ-Himachalene 1477 1482 - 2.7 0.13 0.95 36 β-Selinene 1479 1490 - 0.67 1.01 0.53 37 δ-Selinene 1483 1492 0.15 - - - 38 Curzerene 1488 1499 - 5.66 7.01 5.05 39 β-Bisabolene 1495 1505 0.03 - 2.97 - 40 Bicyclogermacrene 1499 1500 - 2.19 - - 41 Germacrene-A 1508 1509 0.04 0.32 0.58 0.29 42 δ-Cadinene 1518 1523 - 0.67 0.32 0.22 43 10-epi-Cubebol 1531 1535 - 0.14 - - 44 Germacrene B 1546 1561 0.14 2.78 3.47 1.28 45 (E)-Nerolidol 1560 1561 0.21 - - - 46 Himachalene epoxide 1576 1579 - 0.28 - - 47 Caryophyllene oxide 1579 1583 - 0.4 0.43 0.39 48 1-Hexadecene 1589 1593 - - 0.37 0.31 49 Viridiflorol 1590 1592 0.57 0.56 - - 50 trans-β-Elemenone 1596 1602 - 0.18 27.75 - 51 5-epi-7-epi-α- 1603 1607 - 0.18 - - 48 Edelweiss Applied Science and Technology ISSN: 2576-8484 Vol. 9, No. 12: 644-657, 2025 DOI: 10.55214/2576-8484.v9i12.11413 © 2025 by the authors; licensee Learning Gate Eudesmol 52 Curzerenone 1606 1606 - - - 24.73 53 β-Atlantol 1608 1608 - 1.39 1.32 - 54 Humulene epoxide II 1608 1605 0.14 - 0.34 0.22 55 2-epi-α-Cedren-3-one 1622 1627 - 0.75 - - 56 Muurola-4,10(14)- dien-1-β-ol 1627 1631 0.07 0.37 1.77 57 γ-Eudesmol 1635 1635 - - 0.18 - 58 α-Muurolol 1640 1648 - 1.2 1.18 - 59 β-Eudesmol 1654 1655 0.29 0.6 0.27 1.23 60 Germacrone 1680 1693 0.04 12.92 5.45 3.48 61 (2Z,6Z)-Farnesol 1702 1798 - - - 1.14 62 (2E,6Z)-Farnesol 1713 1715 - 11.53 - 1.38 63 Velleral 1730 1739 - 17.83 - 2.68 64 Xanthorrhizol 1754 1753 - 3.23 - - 65 (2Z,6E)-Farnesol 1788 1781 - - - 1.55 66 γ-Eudesmol acetate 1785 1784 0.63 - - 1.21 67 β-Eudesmol acetate 1801 1792 - - 14.93 Monoterpene hydrocarbons 87.56 3.42 2.83 2.68 Oxygenated monoterpenes 2.48 12.73 16.49 13.65 Sesquiterpene hydrocarbons 2.28 22.48 18.34 9.92 Oxygenated sesquiterpenes 2.09 56.85 44.3 59.76 Others 0.72 0.12 0.47 0.43 Total 94.41 95.6 82.43 86.44 Note: RIa calculated from a homologous series of n-alkane (C8 – C20) on the Elite-5 column. RIb obtained from literature. 3.2. Antioxidant Activity Antioxidants are essential for the defense of human health by neutralizing free radicals, which are recognized as factors in aging and other degenerative disorders. Terpenoids in essential oils are known for their potent antioxidant properties [12, 25]. The observed activity may be attributed to the predominant constituents and the influence of minor compounds, as their collective interactions can produce beneficial synergistic effects [26]. This present study assessed the antioxidant capacity of C. amada, C. angustifolia, C. caesia, and C. zedoaria by DPPH radical scavenging and reducing power assays, utilizing ascorbic acid (AA) and butylated hydroxytoluene (BHT) as reference standards. The activity of DPPH radical scavenging exhibited significant interspecies variability. The optimal IC₅₀ values were determined as follows: C. angustifolia EO (31.2 ± 0.3 µg/mL), C. caesia (39.8 ± 0.5 µg/mL), C. amada (52.5 ± 0.8 µg/mL), and C. zedoaria (58.7 ± 1.0 µg/mL). Four essential oils demonstrated significant scavenging activity compared to ascorbic acid (14.7 ± 0.4 µg/mL) and BHT (21.6 ± 0.9 µg/mL). The reducing power activity (RPA) showed a similar potency hierarchy: ascorbic acid (15.3 ± 0.6 µg/mL) > BHT (18.5 ± 0.8 µg/mL) > C. angustifolia (23.1 ± 0.2 µg/mL) > C. caesia (27.0 ± 0.4 µg/mL) > C. amada (32.4 ± 0.5 µg/mL) > C. zedoaria (38.2 ± 0.3 µg/mL) (Fig. 1). This investigation reports that the actions of C. angustifolia and C. caesia are distinct and consistent with previous research. Jena et al. [23] documented an IC₅₀ of 25.1 µg/mL for the essential oil of C. angustifolia rhizome [23], while Albaqami et al. [27] identified comparable IC₅₀ values ranging from 26.4 to 28.7 µg/mL for leaf oils. C. caesia is widely recognized for its potent free radical scavenging ability Albaqami et al. [27]. Paw et al. [28] documented an IC₅₀ of 18.65 µg/mL for rhizome essential oil [28], while Borah et al. [29] established an IC₅₀ of 22.7 µg/mL for leaf oils [29], and Kanglom et al. [30] validated activity with an IC₅₀ of 20.5 µg/mL in methanolic extracts [30]. The investigation found that Curcuma amada exhibited modest activity, with an IC₅₀ of 52.5 µg/mL. George et al. [21] documented a higher IC₅₀ of 41.2 µg/mL, which exceeded that of the synthetic antioxidant BHT (IC₅₀ typically >50 µg/mL) [21]. The variation in activity can be attributed to differences in extraction 49 Edelweiss Applied Science and Technology ISSN: 2576-8484 Vol. 9, No. 12: 644-657, 2025 DOI: 10.55214/2576-8484.v9i12.11413 © 2025 by the authors; licensee Learning Gate techniques, the specific plant component used, or chemotypic diversity. Likewise, for C. zedoaria, Mau et al. [31] reported an IC₅₀ of 32.9 µg/mL for DPPH scavenging [31], but Rahman et al. [32] recorded a somewhat elevated value of 35.7 µg/mL [32]. The modest scavenging activity and its robust electron- donating ability indicate that C. zedoaria mostly demonstrates antioxidant benefits via reducing pathways rather than hydrogen atom transfer. All four Curcuma essential oils exhibited significant antioxidant activity compared to the synthetic standard BHT and ascorbic acid. The variation in antioxidant activity might be due to differences in phytoconstituents [14]. The observed low IC₅₀ and EC₅₀ values, along with very low to no side effects of all four essential oils, underscore their potential as candidates for advancement in nutraceutical and pharmacological applications. Figure 1. Anti-oxidant activity metrics of the four Curcuma species essential oils. 3.3. In Silico Analysis 3.3.1. Prediction of Drug-Likeness Properties of Selected Ligands The phytocompounds (<1% area) identified through GC-MS analysis, the essential oils from all four species, were evaluated for drug-likeness properties with SwissADME [33]. The compounds lacking strong drug-like characteristics were discarded. The prediction was conducted by adhering to several parameters, including molecular weight (MW) < 300, number of hydrogen acceptors (nOHNH) ≤ 5, number of hydrogen donors (nON) < 10, compliance with the Lipinski Rule of 5, the Veber Rule, positive enzyme inhibitors score from bioactivity score prediction, and a lower toxicity class (Class 3–6) [34]. Subsequently, the qualifying compounds underwent toxicity studies via ProTox-II. All phytocompounds classified under LD50 classes 3, 4, 5, and 6 were selected for further analysis. The selected compounds met the criteria for drug-likeness and were determined to be non-toxic and non- mutagenic (Table S1). The top 11 compounds were selected for molecular docking studies [35] against 50 Edelweiss Applied Science and Technology ISSN: 2576-8484 Vol. 9, No. 12: 644-657, 2025 DOI: 10.55214/2576-8484.v9i12.11413 © 2025 by the authors; licensee Learning Gate the Xanthine oxidase protein, which is responsible for catalyzing oxidation reactions, to identify potential inhibitors among the compounds. 3.4. Prediction of Binding Sites The binding sites describe the location of a protein segment involved in the adhesion of small molecules. The crystal structures obtained from the complete models of Xanthine oxidase were predicted for the binding site utilizing the PrankWeb server (Fig. 2). The structure contains many pockets at various site locations. The ligand-binding site for Xanthine oxidase was identified as site-5 with coordinates (x = 45.98, y = -10.59, z = 18.002). Figure 2. This figure shows the binding site of ligands to the active sites of the target protein, providing valuable insights into the interaction between the ligands and protein receptor (Red: Pocket 1, Blue: Pocket 2, Green: Pocket 3, Orange: Pocket 4, Mustard: Pocket 5). 51 Edelweiss Applied Science and Technology ISSN: 2576-8484 Vol. 9, No. 12: 644-657, 2025 DOI: 10.55214/2576-8484.v9i12.11413 © 2025 by the authors; licensee Learning Gate 3.5. Molecular Docking Molecular docking is a computational method used in drug discovery to predict the interaction and fit of a small molecule into a target protein's binding site, assessing its binding affinity and potential therapeutic efficacy [36]. Co-crystallized ligands are commonly used in molecular docking research to interact with their target proteins [12]. The study involved selecting ligands that passed ADMET screening and then docking them with xanthine oxidase crystal structures to evaluate their binding interactions. The docking was conducted at the selected protein binding site. AutoDock Vina was utilized for docking, revealing 11 compounds with high scores against the protein, with the calculated binding affinities presented in Table 2. The evaluated ligands, Germacrone (-6.5 kcal/mol), Velleral (- 6.2 kcal/mol), β-Caryophyllene (-6.1 kcal/mol), Germacrene B (-6.0 kcal/mol), and Neocurdione (-6.0 kcal/mol), exhibited comparatively enhanced binding affinities, suggesting their capacity to interact with the XO active site. These results are advantageous compared to other evaluated chemicals, such as Linalool (-4.1 kcal/mol) and 1,8-cineole (-4.8 kcal/mol), which demonstrate inferior binding interactions (Table 2). The docking scores indicate that sesquiterpenes, including Germacrone, Velleral, Germacrene B, and β-Caryophyllene, are pivotal in suppressing XO. Their hydrophobic frameworks may facilitate stable connections with the enzyme's active site via van der Waals forces and hydrophobic interactions. Monoterpenes, such as linalool and 1,8-cineole, exhibited reduced binding affinities due to their smaller molecular size and limited ability to form stable interactions within the binding cavity. Xanthine oxidase is crucial for purine metabolism, uric acid, and ROS production. Inhibiting XO can reduce oxidative stress, treat gout and hyperuricemia, and address cardiovascular issues. The study suggests that Curcuma species sesquiterpenes, such as Germacrone and β-Caryophyllene, may be effective natural XO inhibitors, in addition to their antioxidant properties. Previous studies have demonstrated that plant-derived terpenoids and sesquiterpenes are antioxidants and XO inhibitors [37, 38]. The investigation confirms Germacrone's binding affinity (-6.5 kcal/mol), indicating its potential as a bioactive molecule with anti-inflammatory and antioxidative properties. β-Caryophyllene, a studied sesquiterpene, may enhance the antioxidant properties of Curcuma essential oils by regulating the activity of oxidative enzymes. Germacrone and Velleral were the top-scoring compounds against the Xanthine oxidase protein, as depicted in Figure 3A and B. Table 2. The study examines the docking results of compounds from all four Curcuma species with Xanthine oxidase. Sl no. Ligand PubChem CID Binding Affinity 1 1,8-Cineole CID_2758 -4.8 2 Beta-Caryophyllene CID_5281515 -6.1 3 Beta-Elemene CID_6918391 -5.5 4 Camphor CID_2537 -5.1 5 Curzerene CID_572766 -5.8 6 Gamma-Cadinene CID_15094 -5.8 7 Germacrene B CID_5281519 -6 8 Germacrone CID_6436348 -6.5 9 Linalool CID_6549 -4.1 10 Neocurdione CID_5316216 -6 11 Velleral CID_14412869 -6.2 52 Edelweiss Applied Science and Technology ISSN: 2576-8484 Vol. 9, No. 12: 644-657, 2025 DOI: 10.55214/2576-8484.v9i12.11413 © 2025 by the authors; licensee Learning Gate Figure 3. The molecular docking results of active constituents with target protein (A) Xanthine oxidase against Germacrone and (B) Xanthine oxidase against Velleral were examined. 3.6. Molecular Dynamics Simulation Molecular dynamics simulations were performed using Desmond for the Germacrone (-6.5 kcal/mol) and Velleral (-6.2 kcal/mol) complexes with xanthine oxidase to assess dynamic stability and interaction patterns beyond static docking predictions. MD provides a temporal perspective on ligand- protein interactions, aiding in confirming docking outcomes and predicting plausible binding configurations [39, 40]. The RMSD trajectory indicated that Germacrone achieved structural stability after 25 ns and maintained this stability until the conclusion of the 50 ns simulation, exhibiting fluctuations within 5.6 Å (Fig. 4A). This signifies a comparatively stable binding conformation, suitable for effective inhibition of XO. The RMSF study demonstrated satisfactory flexibility among critical residues, revealing no significant destabilizing variations (Fig. 4A). The examination of interaction fraction histograms revealed persistent hydrogen bonding with LYS40 and water-bridge interactions with ARG37, GLY38, LYS40, SER93, THR94, GLN102, GLN112, and THR117. Additionally, hydrophobic interactions were maintained with VAL88, LEU98, ILE105, ALA106, PRO118, and VAL121, along with ionic interactions involving LYS40, GLN112, and THR117 (Fig. 5A). Several stable hydrogen and hydrophobic interactions indicate a strong affinity, enhancing Germacrone's exceptional docking score and dynamic stability. These results are consistent with previous studies on terpenoid–protein interactions that demonstrate comparable stability characteristics [37, 38]. RMSD study for Velleral demonstrated stability from approximately 20 ns to 45 ns, with slight variations observed from 45 ns to 50 ns, peaking at around 9 Å. Notwithstanding the elevated RMSD relative to Germacrone, the complex exhibited considerable stability, indicating that Velleral had modest conformational flexibility while retaining its binding orientation (Fig. 4 B). RMSF readings remained within acceptable limits, indicating permissible variations of protein side chains (Fig. 4 B). The interaction fraction histogram indicated robust hydrogen bonds with GLY38, LYS40, THR94, GLN102, and GLU103, whereas water bridges involving ARG37, GLY38, LYS40, SER93, THR94, LYS95, GLN102, GLU103, ALA106, SER111, GLY114, and THR117 further enhanced the stability of the complex. Hydrophobic interactions were established with VAL88, LEU98, ILE105, PRO118, and VAL121 (Fig. 5 B). Compared to Germacrone, Velleral exhibited more ephemeral hydrogen bonds, which may explain its marginally diminished stability in the later phase of the simulation. Germacrone exhibited superior stability during MD compared to Velleral, as indicated by its reduced RMSD deviations and enhanced hydrogen bond persistence. Both ligands exhibited substantial water-mediated and hydrophobic interactions, suggesting that these terpenoids are crucial in maintaining the ligand-XO complex. These findings underscore the potential of Curcuma derived compounds as natural xanthine oxidase inhibitors, consistent with other research that highlighted the significance of terpenoids in the control of oxidative stress [41, 42]. 53 Edelweiss Applied Science and Technology ISSN: 2576-8484 Vol. 9, No. 12: 644-657, 2025 DOI: 10.55214/2576-8484.v9i12.11413 © 2025 by the authors; licensee Learning Gate Figure 4. Molecular dynamic simulation was utilized to assess conformational changes, stability, and compatibility of protein-ligand complexes, as shown in RMSD and RMSF plots for (A) Xanthine oxidase-Germacrone and (B) Xanthine oxidase-Velleral. Figure 5. The simulation analysis reveals minor fluctuations in the (A) Xanthine oxidase-Germacrone interaction and the (B) Xanthine oxidase-Velleral interaction. 4. Conclusion The comparative phytochemical and biological assessment of essential oils from four Curcuma species highlights their chemical diversity and therapeutic potential. The prevalence of bioactive terpenoids, including germacrone, curzerenone, and β-caryophyllene, contributes significantly to the observed antioxidant properties. In silico predictions and molecular docking studies have established that sesquiterpenes, including germacrone and velleral, exhibit favorable interactions with xanthine oxidase, while molecular dynamics simulations have confirmed their binding stability. The results indicate that Curcuma rhizome essential oils exhibit notable free-radical scavenging capabilities and demonstrate 54 Edelweiss Applied Science and Technology ISSN: 2576-8484 Vol. 9, No. 12: 644-657, 2025 DOI: 10.55214/2576-8484.v9i12.11413 © 2025 by the authors; licensee Learning Gate potential as natural inhibitors of oxidative enzymes, making them promising candidates for further exploration in nutraceuticals, pharmaceuticals, and functional food applications. 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