Computer-based substrate specifity prediction for cytochrome P450

Veselovsky A.V.1 , Sobolev B.N.1, Zharkova M.S.1, Archakov A.I.1

1. Institute of Biomedical Chemistry RAMS
Section: Experimental/Clinical Study
DOI: 10.18097/pbmc20105601090      PubMed Id: 21328914
Year: 2010  Volume: 56  Issue: 1  Pages: 90-100
Cytochrome P450 is important class of enzymes metabolizing numerous drugs. The composition and activity of these enzymes are determined the drug distribution in organism, its pharmacological and toxic effect. Thus the prediction of the behaviour of compounds in organism is essential for discovery and development of new drugs in the early stages of this process. The different isoforms of cytochrome P450 can oxidized wide range of chemical compounds and their substrate specifity do not correlate with their taxonomical classification. The main methods of cytochrome P450 substrate specifity prediction is reviewed. These methods divided based on primary informations that used: prediction based on amino acid sequences, ligand-based (pharmacophore and QSAR models) and structure-based (molecular docking, affinity prediction) methods. The common problem of cytochrome P450 substrate prediction and advantage and disadvantages of these methods are discussed.
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Keywords: cytochrome P450, computer methods, substrate, selectivity, prediction

Veselovsky, A. V., Sobolev, B. N., Zharkova, M. S., Archakov, A. I. (2010). Computer-based substrate specifity prediction for cytochrome P450. Biomeditsinskaya khimiya, 56(1), 90-100.
This paper is also available as the English translation: 10.1134/S1990750810010105
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