Quantum chemical model for the prediction of the site of cytochrome P450 mediated hydroxylation of aromatic substances

   
Kharchevnikova N.V.1 , Dmitriev A.V.2, Borodina Yu.V.2, Dyachkov P.N.3

1. Institute of Human Ecology and Environmental Health, Russian Academy of Medical Sciences
2. Institute of Biomedical Chemistry, Russian Academy of Medical Sciences
3. Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Section: Experimental/Clinical Study
PubMed Id: 16104398
Year: 2005  Volume: 51  Issue: 3  Pages: 341-355
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.
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Keywords: metabolism, quantum chemical model, hydroxylation, aromatic substances, cytochrome P450
Citation:

Kharchevnikova, N. V., Dmitriev, A. V., Borodina, Yu. V., Dyachkov, P. N. (2005). Quantum chemical model for the prediction of the site of cytochrome P450 mediated hydroxylation of aromatic substances. Biomeditsinskaya khimiya, 51(3), 341-355.
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