DISCOVERY OF REPURPOSED FDA APPROVED THERAPEUTIC DRUGS AGAINST SARS COV2 OMICRON VARIANT

Abstract

The mutations present in the spike protein of omicron, a new variant of SARS CoV2 favours the high transmission of Covid in fection. To control the rate of infection finding an effective alternative drug can be beneficial. In our work, we have repurposed 1930 FDA approved drugs in which best top five lead compounds based on their GOLD score are Telotris tetethyl, Oxyglutatione, Pentamidinium, Clindamycin palmitate, Pentagastrin having GOLD score 53.2481, 52.7613, 52.7513, 52.5499, 52.5473. These compounds were selected for further molecular interactions & visualization studies with the spike region of omicron. The homology modelling of the spike protein with 30 induced mutations were carried out and the quality of the modelled structure was found to be reasonably good with 80% of its residue falling in the accepted region of Ramachandran plot. The frustration analysis of the protein and ligand complexes were analysed to find the contribution of residues in overall functioning of the protein.