ArticleIn silico pharmacology2025
Aryl benzoyl hydrazide derivatives as potent inhibitors of the NS2B-NS3 protease and RNA-dependent RNA polymerase of the zika virus.
Article in In silico pharmacology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The NS2B-NS3 protease and the RNA-dependent RNA polymerase (RdRp) of the Zika virus (ZIKV) are interlinked with viral genome replication. Therefore, inhibiting their activities would reduce the viral loads in patients. To identify molecules that can strongly bind to the substrate binding site of the NS2B-NS3 protease of the ZIKV, interactions of several aryl benzoyl hydrazide (ABH) derivatives (10b, 10c, 10g, 11p, and 11q) and some anti-influenza drugs (Zanamivir, Laninamivir, Baloxavir, Oseltamivir, Rimantadine, Peramivir, and Amantadine) with the ZIKV NS2B-NS3 protease are studied herein by using combined density functional theoretic, docking, molecular dynamics (100 ns MD simulations), and free-energy methods. Among these molecules, 11q binds strongly to the ZIKV protease with a ΔG Supplementary Information: The online version contains supplementary material available at 10.1007/s40203-025-00395-5.
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