[Quantum chemical model for prediction of the site of hydroxylation of aromatic substances mediated by cytochrome P450].
An approach based on the oxenoid model of monooxygenase action and semiempirical quantum chemical calculations was applied to the prediction of aromatic hydroxylation sites of cytochrome P450 substrates. The results were compared with experimental data on the metabolism in mammals and human from Metabolite database.
Kharchevnikova
N V
NV
Dmitriev
A V
AV
Borodina
Iu V
IuV
D'iachkov
P N
PN
D000818:Animals; D001555:Benzene Derivatives / Q000737:chemistry* / Q000378:metabolism; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry* / Q000378:metabolism; D006801:Humans; D006900:Hydroxylation; D008956:Models, Chemical; D011789:Quantum Theory; D013379:Substrate Specificity
D001555:Benzene Derivatives; D003577:Cytochrome P-450 Enzyme System