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The emergence of COVID-19 has severely compromised the arsenal of antiviraland antibiotic drugs. Drug discovery is a multistep process with a high failurerate, high cost and it takes approximately 10-12 years for the development ofnew molecules into the clinical candidate. On the other side, drug repurposingalso called old drugs for new uses, is an attractive alternative approach for anew application of marketed FDA approved or investigational drugs. In thecurrent pandemic situation raised due to COVID-19, repurposing of existing FDAapproved drugs are emerging as the first line of the treatment. The causativeviral agent of this highly contagious disease and acute respiratory syndromecoronavirus (SARS-CoV) shares high nucleotide similarity. Therefore, manyexisting viral targets are structurally expected to be similar to SARS-CoV andlikely to be inhibited by the same compounds. Here, we selected three viral keyproteins based on their vital role in viral life cycle: ACE2 (helps in entryinto the human host), viral nonstructural proteins RNA-dependent RNA polymerase(RdRp) NSP12, and NSP16 which helps in replication, and viral latency (invasionfrom immunity). The FDA approved drugs chloroquine (CQ), hydroxychloroquine(HCQ), remdesivir (RDV) and arbidol (ABD) are emerging as promising agents tocombat COVID-19. Our hypothesis behind the docking studies is to determine thebinding affinities of these drugs and identify the key amino acid residuesplaying a key role in their mechanism of action. The docking studies werecarried out through Autodock and online COVID-19 docking server. Furtherstudies on a broad range of FDA approved drugs including few more proteintargets, molecular dynamics studies, in-vitro and in-vivo biological evaluationare required to identify the combination therapy targeting various stages ofthe viral life cycle.

Molecular docking and binding mode analysis of selected FDA approved  drugs against COVID-19 selected key protein targets: An effort towards drug  repurposing to identify the combination therapy to combat COVID-19