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) |
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Pages (from-to) | 959-964 |
Number of pages | 6 |
Journal | ChemMedChem |
Volume | 1 |
Issue number | 9 |
DOIs | |
State | Published - Sep 2006 |
Keywords
- AutoDock
- Binding modes
- HIV
- Inhibitors
- Integrase
ASJC Scopus subject areas
- Pharmacology, Toxicology and Pharmaceutics(all)
- Organic Chemistry
- Molecular Medicine