Virtual Screening and Molecular Dynamics Simulation Suggest Valproic Acid Co-A could Bind to SARS-CoV2 RNA Depended RNA Polymerase

Neel Sarovar Bhavesh; Anupam Patra

doi:10.20944/preprints202003.0393.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Version 1 : Received: 25 March 2020 / Approved: 26 March 2020 / Online: 26 March 2020 (15:04:22 CET)

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.

SARS-CoV2; RNA depended RNA polymerase; Valproic acid Co-A; drug repurposing

LIFE SCIENCES, Biophysics

Comment 1

Received: 27 March 2020
Commenter:

Neel Sarovar Bhavesh

The commenter has declared there is no conflict of interests.

Comment: Our computational data suggests that an existing drug Valproic acid Co-A could be repurposed for use against COVID19 (SARS-CoV2).

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Virtual Screening and Molecular Dynamics Simulation Suggest Valproic Acid Co-A could Bind to SARS-CoV2 RNA Depended RNA Polymerase

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