Bhavesh, N.S.; Patra, A. Virtual Screening and Molecular Dynamics Simulation Suggest Valproic Acid Co-A could Bind to SARS-CoV2 RNA Depended RNA Polymerase. Preprints2020, 2020030393. https://doi.org/10.20944/preprints202003.0393.v1
APA Style
Bhavesh, N.S., & Patra, A. (2020). Virtual Screening and Molecular Dynamics Simulation Suggest Valproic Acid Co-A could Bind to SARS-CoV2 RNA Depended RNA Polymerase. Preprints. https://doi.org/10.20944/preprints202003.0393.v1
Chicago/Turabian Style
Bhavesh, N.S. and Anupam Patra. 2020 "Virtual Screening and Molecular Dynamics Simulation Suggest Valproic Acid Co-A could Bind to SARS-CoV2 RNA Depended RNA Polymerase" Preprints. https://doi.org/10.20944/preprints202003.0393.v1
Abstract
SARS-CoV2 RNA depended RNA polymerase is an essential enzyme for the survival of the virus in hosts as it helps in the replication of viral RNA. There are no human polymerases that share either sequence or structural homology with viral RNA depended RNA polymerase. These make it a good target for inhibitor discovery, as a specific inhibitor cannot cross-react with the human polymerases. We have used virtual screening, docking, binding energy calculation and simulation to show that valproic acid Co-A, a metabolite from prodrug valproic acid, forms stable interaction with nsP12 of CoV. Our results suggest valproic acid Co-A could be a potential inhibitor of nsP12 of SARS-CoV2.
Keywords
SARS-CoV2; RNA depended RNA polymerase; Valproic acid Co-A; drug repurposing
Subject
Biology and Life Sciences, Biophysics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Commenter:
The commenter has declared there is no conflict of interests.