Antiviral drug design: Computational analyses of the effects of the L100I mutation for HIV-RT on the binding of NNRTIs

被引：41

作者：

Wang, DP ^{[1
]}

Rizzo, RC ^{[1
]}

Tirado-Rives, J ^{[1
]}

Jorgensen, WL ^{[1
]}

机构：

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

来源：

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2001年 / 11卷 / 21期

关键词：

D O I：

10.1016/S0960-894X(01)00510-8

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Monte Carlo/free energy perturbation (MC/FEP) calculations were used to evaluate the binding free energy change for HIV-RT/inhibitor complexes upon L100I mutation. Inhibitor size and flexibility adjacent to hydrogen-bonding sites are evident as important considerations for antiviral drug design. (C) 2001 Elsevier Science Ltd. All rights reserved.

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页码：2799 / 2802

页数：4

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