Structure-guided optimization of small molecules inhibiting human immunodeficiency virus 1 Tat association with the human coactivator p300/CREB binding protein- …

…, S Mujtaba, M Muller, L Zeng, J Li, Z Wang…

Index: Zeng, Lei; Li, Jiaming; Muller, Michaela; Yan, Sherry; Mujtaba, Shiraz; Pan, Chongfeng; Wang, Zhiyong; Zhou, Ming-Ming Journal of the American Chemical Society, 2005 , vol. 127, # 8 p. 2376 - 2377

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Citation Number: 36

Abstract

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 ...