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

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

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.

MeSH terms

  • Antiviral Agents / chemistry*
  • Drug Design
  • Models, Molecular
  • Molecular Docking Simulation
  • Nucleosides / antagonists & inhibitors*
  • Nucleotides / antagonists & inhibitors*
  • RNA Replicase / chemistry*
  • Ribavirin / chemistry
  • Sofosbuvir / chemistry
  • Tenofovir / chemistry
  • Zika Virus / drug effects*

Substances

  • Antiviral Agents
  • Nucleosides
  • Nucleotides
  • Ribavirin
  • Tenofovir
  • RNA Replicase
  • Sofosbuvir