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

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

Volume: 7 Issue: 4

Author(s): 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

Affiliation:

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

Abstract: 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.

Cite this article as:

Jun Tan Jian, Zhang Bin, Jing Cong Xiao, Fu Yang Lei, Liu Bin, Kong Ren, Yao Kui Zhi, Xin Wang Cun and Ming Hu Li, Computer-Aided Design, Synthesis, and Biological Activity Evaluation of Potent Fusion Inhibitors Targeting HIV-1 gp41, Medicinal Chemistry 2011; 7 (4) . https://dx.doi.org/10.2174/157340611796150905