Discovery of a Novel HIV-1 Integrase/p75 Interacting Inhibitor by Docking Screening, Biochemical Assay, and in Vitro Studies.

Wang Y., Lin H-Q., Wang P., Hu J-S., Ip T-M., Yang L-M., Zheng Y-T., Chi-Cheong Wan D.

Protein-protein interaction between lens epithelium-derived growth factor (LEDGF/p75) and HIV-1 integrase becomes an attractive target for anti-HIV drug development. The blockade of this interaction by small molecules could potentially inhibit HIV-1 replication. These small molecules are termed as LEDGINs; and several newly identified LEDGINs have been reported to significantly reduce HIV-1 replication. Through this project, we have finished the docking screening of the Maybridge database against the p75 binding site of HIV-1 integrase using both DOCK and Autodock Vina software. Finally, we have successfully identified a novel scaffold LEDGINs inhibitor DW-D-5. Its antiviral activities and anticatalytic activity of HIV-1 integrase are similar to other LEDGINs under development. We demonstrated that the combination of DW-D-5 and FDA approved anti-HIV drugs resulted in additive inhibitory effects on HIV-1 replication, indicating that DW-D-5 could be an important component of combination pills for clinic use in HIV treatment.

DOI

10.1021/acs.jcim.7b00402

Type

Journal article

Publication Date

2017-09-25T00:00:00+00:00

Volume

57

Pages

2336 - 2343

Total pages

7

Keywords

Anti-HIV Agents, Biocatalysis, Cell Line, Drug Evaluation, Preclinical, HIV Integrase, HIV-1, Intercellular Signaling Peptides and Proteins, Molecular Docking Simulation, Protein Binding, Protein Conformation, Software, Virus Replication

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