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.
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页码：959 / +
页数：7
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