Repurposing 57 well-known drugs for three COVID-19 targets: Mpro, Spike, RdRp

The pandemic that we are currently living through, caused by SARS COVID-19, changed the way we perceive deadly diseases along with our comprehension of efficacious drugs. In this project, we compare 57 repurposable drugs from different categories like anti-inflammatory, anticancer, anticoagulant, antiviral, anti-parasitic, antidepressant, Parkinson’s disease drugs, and discontinued drugs, to identify the best drugs with strongest binding affinities, that can be considered for treating COVID-19. We identified three target proteins- Main protease (PDB ID: 6LU7), Spike Glycoprotein with human receptor ACE2 (PDB ID: 6M0J), and RNA-dependent RNA polymerase (RdRp) in complex with Remdesivir (PDB ID: 7BV2) which are responsible for transcription, entrance into host’s cell and viral replication respectively. We used AutoDock Vina for docking, and based our results on the binding affinity and hydrogen bond interactions. We shortlisted 15 drugs- Vilazodone, Lopinavir, Ritonavir, Darunavir, Selinexor, Etoposide, Nintedanib, Methylprednisolone, Hydrocortisone, Tolcapone, Apixaban, Rivaroxaban, Dabigatran, Betrixaban, and Amprenavir- that showcased comparable or higher affinity than Remdesivir with all of our three target proteins, and recommend these for further studies.