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Issue 9, 2011
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Identification of CYP1A2 ligands by structure-based and ligand-based virtual screening

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Abstract

The metabolic enzyme cytochrome P450 1A2 (CYP1A2) attracts much attention, not only because of its metabolism of drug compounds, but also due to its ability to convert procarcinogens to carcinogens. From a virtual screening, 41 compounds were selected and tested experimentally for inhibition of CYP1A2. Among these compounds, 16 inhibited the CYP1A2 activity by more than 50% at a concentration of 0.3 μM. The three most potent inhibitors have IC50 values of 20 nM. These inhibitors contain new scaffolds and may serve as starting points for further lead optimization. Thus, the applied virtual screening methods are useful for considering CYP1A2 inhibition, either to identify inhibitors of CYP1A2, e.g. for cancer therapy, or to identify undesirable inhibitory effects of the enzyme.

Graphical abstract: Identification of CYP1A2 ligands by structure-based and ligand-based virtual screening

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Supplementary files

Article information


Submitted
28 Mar 2011
Accepted
16 Jun 2011
First published
19 Jul 2011

Med. Chem. Commun., 2011,2, 853-859
Article type
Concise Article

Identification of CYP1A2 ligands by structure-based and ligand-based virtual screening

P. Vasanthanathan, J. Lastdrager, C. Oostenbrink, J. N. M. Commandeur, N. P. E. Vermeulen, F. S. Jørgensen and L. Olsen, Med. Chem. Commun., 2011, 2, 853
DOI: 10.1039/C1MD00087J

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