Related Experiment Video
Updated: Apr 25, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Discovery of a novel HIV-1 integrase inhibitor from natural compounds through structure based virtual screening and
Wan-Gang Gu1, Xuan Zhang2, Denis Tsz-Ming Ip3
1School of Biomedical Sciences, The Chinese University of Hong Kong, Hong Kong Special Administrative Region; Department of Immunology, Zunyi Medical University, Zunyi, China.
Abstract:
The interaction between HIV-1 integrase and LEDGF/P75 has been validated as a target for anti-HIV drug development. Based on the crystal structure of integrase in complex with LEDGF/P75, a library containing 80 thousand natural compounds was filtered with virtual screening. 11 hits were selected for cell based assays. One compound, 3-(1,3-benzothiazol-2-yl)-8-{[bis(2-hydroxyethyl)amino]methyl}-7-hydroxy-2H-chromen-2-one (D719) inhibited integrase nuclear translocation in cell imaging. The binding mode of D719 was analyzed with molecular simulation. The anti-HIV activity of D719 was assayed by measuring the p24 antigen production in acute infection. The structure characteristics of D719 may provide valuable information for integrase inhibitor design.
Related Concept Videos
Drug Discovery: Overview
Inhibitors of Viral Protein Synthesis

