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Russian Journal

 ISSN 0042-8809
Biomeditsinskaya Khimiya

Biomedical Chemistry

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Issue:
Volume 51, issue 3

Title: QUANTUM CHEMICAL MODEL FOR THE PREDICTION OF THE SITE OF CYTOCHROME P450 MEDIATED HYDROXYLATION OF AROMATIC SUBSTANCES

Authors: N. V. Kharchevnikova1, A.V. Dmitriev2, Yu.V. Borodina2, P. N. Dyachkov3

Address:

1Institute of Human Ecology and Environmental Health, Russian Academy of Medical Sciences, 10 Pogodinskaya str., Moscow, 119121 Russia; tel.: 7(495) 246-71-73, fax: 7(495) 245-03-41, e-mail: kharchevnikova_n@mail.ru
2Institute of Biomedical Chemistry, Russian Academy of Medical Sciences, Pogodinskaya str., 10, Moscow, 119121 Russia;
3Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 31 Leninsky Pr., Moscow, 119921 Russia

Abstract:

An approach bases on the oxenoid model of monooxygenase action and semiempirical quantum chemical calculations was applied to the prediction of aromatic hydroxylation sities of cytochrome P450 substrates. The results were compared with experimental data on the metabolism in mammals and human from metabolite database.

Key words: metabolism, quantum chemical model, hydroxylation, aromatic substances, cytochrome P450

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