Molecular dynamics simulation of zika virus NS5 RNA dependent RNA polymerase with selected novel non-nucleoside inhibitors

Abstract In the arbovirus family of flaviviruses, the important non-structural enzyme that is RNA-dependent RNA-polymerase (NS5 RdRp) is vital for replication. The normal mammalian host lack this enzyme, thus targeting this enzyme for drug discovery against Flaviviridae related infection makes it a suitable target. In this work, effective non-nucleoside blockers of the dengue NS5 (RdRp) were used to target the zika virus. Molecular interactions between selected compounds and the non-structural enzyme 5 RNA-dependent RNA-polymerase were obtained from molecular docking. The selected compounds exhibited high docking score, binding affinity and suitable protein-ligand interactions. Molecular dynamics simulations were subsequently used to get better idea of the interaction between the selected compounds and the binding pocket of the targeted non-structural-5 RNA dependent RNA polymerase of zika virus. Our study highlights the significance of in silico methods that provided a better approach in finding novel drugs for the containment of this viral disease.