Validation of a model for the complex of HIV-1 reverse transcriptase with nonnucleoside inhibitor TMC125

被引：63

作者：

Udier-Blagovic, M ^{[1
]}

Tirado-Rives, J ^{[1
]}

Jorgensen, WL ^{[1
]}

机构：

[1] Yale Univ, Dept Chem, New Haven, CT 06520 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2003年 / 125卷 / 20期

关键词：

D O I：

10.1021/ja034308c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure for the complex of nonnucleoside inhibitor TMC125 and HIV-1 reverse transcriptase has been determined and validated through computation of resistance profiles using Monte Carlo/free-energy perturbation calculations. The good quantitative agreement between the computed and experimental anti-HIV activities for TMC125, nevirapine, and efavirenz with wild-type RT and four common mutants (L100I, K103N, Y181C, and Y188L) confirms the correctness of the predicted structure and provides insights into the improved potency of this novel NNRTI. The blue shading in the figure indicates basic residues. Copyright © 2003 American Chemical Society.

引用

页码：6016 / 6017

页数：2

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