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 | |
| 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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Cite this
Meadows, D. C., Tantillo, D. J., & Gervay-Hague, J. (2006). Correlation of biological activity with active site binding modes of geminal disulfone HIV-1 integrase inhibitors. ChemMedChem, 1(9), 959-964. https://doi.org/10.1002/cmdc.200600040