id	author	title	date	pages	extension	mime	words	sentence	flesch	summary	cache	txt
ecletica-1322	Adeoye, Moriam Dasola; Oyebamiji, Abel Kolawole; Ashiru, Mojeed Ayoola; Adigun, Rasheed Adewale; Olalere, Olabisi Hadijat; Semire, Banjo	Biological evaluation of selected metronidazole derivatives as anti-nitroreductase via in silico approach	2022	10	.pdf	application/pdf	5576	308	42	2. More so, the HOMO π-electrons are delocalized on the 5-nitroimidazole ring in compounds A, B, D and E, delocalized on the entire molecules in compound F, but localized on thiophenylethyl substituent of compound C. However, the LUMO π-electrons are more localized on the nitro (NO2) group substituent of the nitroimidazole ring in compounds A, B, D, E and F, but are more localized on the 5-nitroimidazole ring in compound C. This attests to studied compounds’ intramolecular charge transfer characteristic properties (Kulhánek et al., 2012). Compounds D and E are noninhibitors and nonsubstrate for cytochrome P450 2C9, P450 2D6, P450 2C19 with the same efficient calculated binding affinity (–21.3 kJ mol–1) and inhibition constant (7.8) comparable to the standard compound A. https://revista.iq.unesp.br/index.php/ecletica https://doi.org/10.26850/1678-4618eqj.v47.4.2022.p27-36 mailto:abeloyebamiji@gmail.com https://orcid.org/0000-0002-1274-9452 https://orcid.org/0000-0002-8932-6327 https://orcid.org/0000-0002-6742-4698 https://orcid.org/0000-0002-9588-4966 https://orcid.org/0000-0001-6885-0253 https://orcid.org/0000-0002-4173-9165 Original Article revista.iq.unesp.br 28 Eclética Química Journal, vol. 47, n. 4, 2022, 27-36 ISSN: 1678-4618 DOI: 10.26850/1678-4618eqj.v47.4.2022.p27-36 1.	cache/ecletica-1322.pdf	txt/ecletica-1322.txt