Computer-Aided Design, Synthesis, and Biological Activity Evaluation of Potent Fusion Inhibitors Targeting HIV-1 gp41

Author(s): Jian Jun Tan, Bin Zhang, Xiao Jing Cong, Lei Fu Yang, Bin Liu, Ren Kong, Zhi Yao Kui, Cun Xin Wang, Li Ming Hu.

Journal Name: Medicinal Chemistry

Volume 7 , Issue 4 , 2011

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This discovered and optimized several novel HIV-1 fusion inhibitors and further evaluated the inhibitory activities of these compounds in vitro. Here, we have reported the computer-aided design, synthesis, and biological evaluation of a series of small molecule fusion inhibitors targeting HIV-1 gp41. Based on the structure of inhibitor (NB2), we carried out de novo design and screened out a series of novel structure molecules by using Leapfrog and Autodock programs. Our structure-based modification obtained a potent fusion inhibitor (IC50 = 41.1 μg/mL). Several novel compounds were discovered as fusion inhibitors, which suggested that our design methodology is reliable, paving the way for de novo design of novel small-molecule HIV inhibitors targeting gp41.

Keywords: Drug design, fusion inhibitors, gp41, HIV, optimization, computer-aided design, synthesis, biological evaluation, NB2, Leapfrog, Autodock

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Article Details

Year: 2011
Page: [309 - 316]
Pages: 8
DOI: 10.2174/157340611796150905
Price: $58

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