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

Research output: Contribution to journalArticle

4 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)959-964
Number of pages6
JournalChemMedChem
Volume1
Issue number9
DOIs
StatePublished - Sep 2006

Fingerprint

HIV Integrase Inhibitors
Integrase Inhibitors
Bioactivity
Conformations
Catalytic Domain
Binding Sites
p31 integrase protein, Human immunodeficiency virus 1
Molecules

Keywords

  • AutoDock
  • Binding modes
  • HIV
  • Inhibitors
  • Integrase

ASJC Scopus subject areas

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

Cite this

Correlation of biological activity with active site binding modes of geminal disulfone HIV-1 integrase inhibitors. / Meadows, D. Christopher; Tantillo, Dean J.; Gervay-Hague, Jacquelyn.

In: ChemMedChem, Vol. 1, No. 9, 09.2006, p. 959-964.

Research output: Contribution to journalArticle

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