[Quantum chemical model for prediction of the site of hydroxylation of aromatic substances mediated by cytochrome P450].
Kharchevnikova Nv, Dmitriev Av, Iu V Borodina, D'iachkov Pn · PubMed · 2005
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.