Journal
JOURNAL OF MEDICINAL CHEMISTRY
Volume 47, Issue 8, Pages 1879-1881Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jm0341913
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Funding
- NIGMS NIH HHS [F32 GM 63094] Funding Source: Medline
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Docking of the 5CITEP inhibitor to snapshots of a 2 ns HIV-1 integrase MD trajectory indicated a previously uncharacterized trench adjacent to the active site that intermittently opens. Further docking studies of novel ligands with the potential to bind to both regions showed greater selective affinity when able to bind to the trench. Our ranking of ligands is open to experimental testing, and our approach suggests a new target for HIV-1 therapeutics.
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