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

D. Christopher Meadows; Dean J. Tantillo; Jacquelyn Gervay-Hague

doi:10.1002/cmdc.200600040

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

D. Christopher Meadows, Dean J. Tantillo, Jacquelyn Gervay-Hague

Chemistry

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	959-964
Number of pages	6
Journal	ChemMedChem
Volume	1
Issue number	9
DOIs	https://doi.org/10.1002/cmdc.200600040
State	Published - Sep 2006

Keywords

AutoDock
Binding modes
HIV
Inhibitors
Integrase

ASJC Scopus subject areas

Pharmacology, Toxicology and Pharmaceutics(all)
Organic Chemistry
Molecular Medicine

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AU - Tantillo, Dean J.

AU - Gervay-Hague, Jacquelyn

PY - 2006/9

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AB - 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.

KW - AutoDock

KW - Binding modes

KW - HIV

KW - Inhibitors

KW - Integrase

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

Abstract

Keywords

ASJC Scopus subject areas

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