Molecular Simulation–Driven Drug Repurposing for the Identification of Inhibitors Against Non-Structural Proteins of SARS-CoV-2

Pathak, A.; Singh, B.; Chaurasia, D. K.; Jayaram, B.

The SARS-CoV-2 pandemic (COVID-19) created an urgency to find a potential drug molecule for its cure. Repurposing of FDA-approved drugs facilitated by preliminary computational screening followed by experimental validation is now a well-established drug discovery protocol for attempting to find an effective cure against COVID-19 in a limited time with a lower risk of toxicity and higher efficacy. In this study, we identified computationally a few drugs showing good molecular interactions with known targets of SARS-CoV-2. Simulation studies are performed on 50 docked protein–drug complexes. The top 16 drugs (DB00198, DB00224, DB00503, DB00811, DB01098, DB01601, DB02701, DB04703, DB06159, DB06290, DB08889, DB09027, DB09297, DB13751, DB13814, and DB15623) are proposed as potential drug candidates for further experimental assessment to pick and choose drugs that could contain the virus and combat the pandemic. These 16 FDA-approved drug molecules are presented in the context of the vast emerging literature on drug repurposing to eliminate the novel coronavirus.