Mechanistic insights into the Japanese encephalitis virus RNA dependent RNA polymerase protein inhibition by bioflavonoids from Azadirachta indica.

ABSTRACT: Japanese encephalitis (JE) virus is a flavivirus causing encephalitis causing neurological damage. RNA-dependent-RNA-polymerase (RdRp) is responsible for genome replication making it excellent anti-viral target. In this study, the crystal structure of JE RdRp (jRdRp) and bioflavonoids reported in Azadirachta indica were retrieved from specific databases. Structure-based virtual screening was employed using MTiOpenScreen server and top four compounds selected with the most negative docking scores. Conformations were redocked using AutoDock Vina; these complexes showed mechanistic interactions with Arg⁴⁷⁴, Gly⁶⁰⁵, Asp⁶⁶⁸, and Trp⁸⁰⁰ residues in the active site of jRdRp, i.e., guanosine-5'-triphosphate. Furthermore, 100 ns classical molecular dynami

SUBMITTER: Dwivedi VD 

PROVIDER: S-EPMC8437980 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature