Correlation of biological activity with active site binding modes of geminal disulfone HIV-1 integrase inhibitors

被引：0

作者：

Meadows, D. Christopher

Tantillo, Dean J.

Gervay-Hague, Jacquelyn

机构：

[1] Department of Chemistry, University of California, Davis, Davis, CA 95616, One Shields Ave.

来源：

CHEMMEDCHEM | 2006年 / 1卷 / 09期

关键词：

AutoDock; Binding modes; HIV; Inhibitors; Integrase;

D O I：

10.1002/cmdc.200600040

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Binding modes of a series of potent geminal disulfone-containing HIV-1 integrase inhibitors were investigated using AutoDock 3.0. Two major conformations were shared for this series of compounds: a "U-shaped" conformation and an "L-shaped" conformation. The data presented suggest that the U-shaped conformer may be the more biologically relevant conformation and that the design of molecules that are structurally biased in that conformation could lead to more potent analogues.

引用

页码：959 / +

页数：7

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