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. 2018 May;29(5):409-418.
doi: 10.1080/1062936X.2018.1454981.

Molecular docking revealed the binding of nucleotide/side inhibitors to Zika viral polymerase solved structures

A A Elfiky  1   2   3 , A M Ismail  1   4
Affiliations

Molecular docking revealed the binding of nucleotide/side inhibitors to Zika viral polymerase solved structures

A A Elfiky et al. SAR QSAR Environ Res. 2018 May.

Abstract

A new Zika virus (ZIKV) outbreak started in 2015. According to the World Health Organization, 84 countries confirmed ZIKV infection. RNA-dependent RNA polymerase (RdRp) was an appealing target for drug designers during the last two decades. Through molecular docking, we screened 16 nucleotide/side inhibitors against ZIKV RdRp. While the mode of interaction with ZIKV is different from that in the hepatitis C virus (HCV), nucleotide/side inhibitors in this study (mostly anti-HCV) showed promising binding affinities (-6.2 to -9.7 kcal/mol calculated by AutoDock Vina) to ZIKV RdRp. Setrobuvir, YAK and, to a lesser extent, IDX-184 reveal promising results compared to other inhibitors in terms of binding ZIKV RdRp. These candidates would be powerful anti-ZIKV drugs.

Keywords: NS5 solved structure; RNA-dependent RNA polymerase; Zika virus; drug protein interaction; molecular docking.

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