Generic placeholder image

Medicinal Chemistry


ISSN (Print): 1573-4064
ISSN (Online): 1875-6638

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 and Li Ming Hu

Volume 7, Issue 4, 2011

Page: [309 - 316] Pages: 8

DOI: 10.2174/157340611796150905

Price: $65


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

Rights & Permissions Print Export Cite as
© 2023 Bentham Science Publishers | Privacy Policy