人细胞色素P450对香豆素的代谢：一项分子建模研究。

Metabolism of coumarin by human P450s: a molecular modelling study.

作者信息

Lewis David F V, Ito Yuko, Lake Brian G

机构信息

School of Biomedical and Molecular Sciences, University of Surrey, Stag Hill, Guildford, Surrey GU2 7XH, UK.

出版信息

Toxicol In Vitro. 2006 Mar;20(2):256-64. doi: 10.1016/j.tiv.2005.08.001. Epub 2005 Sep 12.

DOI:10.1016/j.tiv.2005.08.001

PMID:16157466

Abstract

The oxidative metabolism of coumarin via several human cytochrome P450 (CYP) enzymes from families CYP1, CYP2 and CYP3 is rationalized in terms of molecular modelling studies carried out on the key interactions with various amino acid residues in the relevant active sites. The findings from modelling by homology with the CYP2C5 crystallographic template are in agreement with the known metabolism of coumarin in human P450s from the CYP1, CYP2 and CYP3 families, which has been published recently, and with independently reported information from site-directed mutagenesis studies.

摘要

通过对香豆素与相关活性位点中各种氨基酸残基的关键相互作用进行分子建模研究，解释了香豆素通过CYP1、CYP2和CYP3家族的几种人类细胞色素P450（CYP）酶的氧化代谢过程。与CYP2C5晶体学模板进行同源建模的结果，与最近发表的关于CYP1、CYP2和CYP3家族人类P450s中香豆素的已知代谢情况一致，也与定点诱变研究中独立报道的信息一致。