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Use of simple docking methods to screen a virtual library for heteroactivators of cytochrome P450 2C9.

Abstract：

:Several laboratories have demonstrated that activation of drug metabolism by P450s may occur via a mechanism that resembles allosterism from an enzyme kinetic standpoint. Because the effector drug binding site may be located in the same P450 binding pocket where the drug substrate is located, the ability to find and characterize novel effectors (aka heteroactivators) will prove to be important in probing the mechanism of activation. We have used analogues of the prototypical CYP2C9 heteroactivator dapsone to validate a simple docking method that can be used to predict heteroactivators based on ligand binding location in a P450 crystal structure. As proof of concept for the described docking method, a protocol was developed to discover potential heteroactivators from a virtual chemical library through efficient sorting of >40,000 compounds. One of the top-scoring compounds identified was verified to be a CYP2C9 heteroactivator in vitro, and it possessed activity similar to dapsone.

journal_name

J Med Chem

journal_title

Journal of medicinal chemistry

authors

Locuson CW,Gannett PM,Ayscue R,Tracy TS

doi

10.1021/jm060706p

subject

Has Abstract

pub_date

2007-03-22 00:00:00

pages

1158-65

issue

6

eissn

0022-2623

issn

1520-4804

journal_volume

50

pub_type

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