Journal
JOURNAL OF MEDICINAL CHEMISTRY
Volume 50, Issue 10, Pages 2285-2288Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jm070014g
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Human immunodeficiency virus 1 (HIV-1) trans-activator Tat recruits the human transcriptional coactivator PCAF (p300/CREB binding protein-associated factor) to facilitate transcription of the integrated HIV-1 provirus. We report here structure-based lead optimization of small-molecule inhibitors that block selectively Tat and PCAF association in cells. Our lead optimization was guided by grand-canonical ensemble simulation of the receptor/lead complex that leads to definition of chemical modifications with improved lead affinity through displacing weakly bound water molecules at the ligand - receptor interface.
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