Computational insights of phytochemical-driven disruption of RNA-dependent RNA polymerase-mediated replication of coronavirus: a strategic treatment plan against coronavirus disease 2019.

ABSTRACT: The current pandemic of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has raised global health concerns. RNA-dependent RNA polymerase (RdRp) is the prime component of viral replication/proliferation machinery and is considered to be a potential drug target against SARS-CoV-2. The present study investigated the anti-RdRp activity of phytochemicals against SARS-CoV-2 infection. Virtual ligand screening was carried out to determine the potent compounds against RdRp. Molecular docking and an MD Simulation study were employed to evaluate the spatial affinity of selected phytochemicals for the active sites of RdRp. Structural stability of target compounds was determined using root mean square deviation computational analysis and drug-l

SUBMITTER: Balkrishna A 

PROVIDER: S-EPMC8010343 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature