SARS-CoV-2 RNA dependent RNA polymerase (RdRp) targeting: an in silico perspective.

ABSTRACT: New treatment against SARS-CoV-2 now is a must. Nowadays, the world encounters a huge health crisis by the COVID-19 viral infection. Nucleotide inhibitors gave a lot of promising results in terms of its efficacy against different viral infections. In this work, molecular modeling, docking, and dynamics simulations are used to build a model for the viral protein RNA-dependent RNA polymerase (RdRp) and test its binding affinity to some clinically approved drugs and drug candidates. Molecular dynamics is used to equilibrate the system upon binding calculations to ensure the successful reproduction of previous results, to include the dynamics of the RdRp, and to understand how it affects the binding. The results show the effectiveness of Sofosbuvir, Ribavirin, Galidesivir, Remdesivir, Favipira

SUBMITTER: Elfiky AA 

PROVIDER: S-EPMC7222627 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature