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Bioorg Med Chem. 2005 Jul 15;13(14):4366-74.

Theoretical quantitative structure-activity relationships of flavone ligands interacting with cytochrome P450 1A1 and 1A2 isozymes.

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  • 1Dipartamento di Chimica, Universit√† degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy.

Abstract

Theoretical descriptors obtained from quantum mechanical calculations on isolated ligands in different media and molecular dynamics simulations of ligand-enzyme complexes have been used to obtain a quantitative rationalization of the inhibition of CYP1A2 and CYP1A2 by three series of flavonoids. Predictive models obtained through one-descriptor QSAR studies and mechanistic explanations have been obtained for recognition and selectivity.

PMID:
15914008
DOI:
10.1016/j.bmc.2005.04.066
[PubMed - indexed for MEDLINE]
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