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

[ Vol. 7 , Issue. 4 ]


Jian Jun Tan, Bin Zhang, Xiao Jing Cong, Lei Fu Yang, Bin Liu, Ren Kong, Zhi Yao Kui, Cun Xin Wang and Li Ming Hu   Pages 309 - 316 ( 8 )


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.


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


College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China.

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