In Silico Molecular Docking and Ab initio DFT Studies as a Tool for a Quick Screening on Drug Inhibitors for SARS-Cov-2 RNA-Dependent Polymerase

Abstract

In silico molecular docking took place in order to evaluate already FDA approved drugs for several diseases, as inhibitors for SARSCov-2 RNA- dependent polymerase. The best candidates with the highest binding affinities, evaluated for their energy determined by their electron density. Remdesivir and Saquinavir seemed to be good candidates for clinical trials but their predicted toxicity based on their calculated structures revealed that these two substances should evaluated more for their side effects