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 |
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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 journal › Article
}
TY - JOUR
T1 - Correlation of biological activity with active site binding modes of geminal disulfone HIV-1 integrase inhibitors
AU - Meadows, D. Christopher
AU - Tantillo, Dean J.
AU - Gervay-Hague, Jacquelyn
PY - 2006/9
Y1 - 2006/9
N2 - 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.
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
UR - http://www.scopus.com/inward/record.url?scp=33749016010&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33749016010&partnerID=8YFLogxK
U2 - 10.1002/cmdc.200600040
DO - 10.1002/cmdc.200600040
M3 - Article
C2 - 16952140
AN - SCOPUS:33749016010
VL - 1
SP - 959
EP - 964
JO - ChemMedChem
JF - ChemMedChem
SN - 1860-7179
IS - 9
ER -