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Anti Hepatitis C Viral Drugs Remdesivir and Uprifosbuvir Derivatives Are Better Inhibitors of SARS Cov2 RNA-Dependent RNA Polymerase Determined by Docking Studies. .

revised on 09.06.2020, 07:55 and posted on 11.06.2020, 06:28 by Pavan Gudipati, Shyamasri Biswas, pankaj goyal
SARS Cov2 RNA-dependent RNA polymerase (RdRp) is an enzyme that catalyzes the synthesis and replication of viral RNA from an RNA template. Our starting model for this study was (SARS-Cov-2) cryo-EM structure published recently (pdb ID 6m71). We have used docking studies to find a better inhibitor for the enzyme that can be used in the treatment of SARS-CoV2 infections. Recently, several inhibitors like Sofosbuvir, Ribavirin, and Remdesivir has been reported as strong inhibitors of this enzyme. Our results show an analogue of Remdesivir such as CHEMBL3120791 and analogue of Uprifosbuvir SCHEMBL20762917, SCHEMBL20733228 as better inhibitors than previously reported inhibitors of RNAdependent RNA polymerase. Using Autodock Vina and Pyrx software for virtual screening of ligands, we found four higher efficiency compounds CHEMBL3120791, SCHEMBL20762917 SCHEMBL20733228, and Uprifosbuvir. The binding constant of these ligands were -9.5 (Kcal/mol), -8.3 (Kcal/mol), -8.3 (Kcal/mol), -8.6 (Kcal/mol), respectively when tested on SARS-COV-2 nsp12. Active site interactions with the potential drug molecule are with residues Lys47, Tyr129, Ser784, His133, Ser709 for CHEMBL3120791, SCHEMBL20762917 SCHEMBL20733228. These molecules can be used in the future drug development process in the treatment of SARS-Cov2 infection. The molecules reported here are already under clinical trial for the treatment of HCV (Hepatitis C Virus) infections, which is similar to SARS Cov2, as both are positive-sense RNA Viruses.


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