Structural insights into the Zika virus NS1 protein inhibition using a computational approach.

Zika virus is part of the flaviviruses that spread through the Aedes mosquito species and causes neurological infectious diseases. The non-structural protein 1 (NS1) is an essential enzyme that is involved in the replication of Zika virus. In this study, the newly isolated flavonoid analogs were docked against the NS1 protein. Most of the compounds showed strong interactions with favorable binding energies in the active site of NS1. One of the suitable docked ligand-protein complexes was simulated along with the apo form of the enzyme for 100 ns. The simulation results validated the docking data. The molecular dynamics simulation analysis comprising of root mean square deviation and fluctuation, the radius of gyration, hydrogen bonding, potential energy, principle component analysis, and MM/PBSA revealed about the stability of the apo and complex systems. These flavonoids analogs can inhibit the hexamerization of the NS1 which is necessary for the Zika virus replication.Communicated by Ramaswamy H. Sarma.