In silico screening of therapeutic agents for COVID-19: A drug repurposing approach

Since the end of December 2019, novel coronavirus has spread extensively throughout the world. Despite the introduction of different vaccines, a cure is still required to fight against the infection. Herein, we performed computational approaches including pharmacophore hypothesis, virtual screening and MM/GBSA analysis to identify a series of drugs that are suggested to be repurposed for the treatment of novel coronavirus disease. Targeting the viral receptor SARS-CoV-2 main protease, total of 16 drugs are shortlisted from a large database of approved and investigational drugs. Furthermore, MM/GBSA analysis revealed seven drugs specifically, ornidazole, sapanisertib, napabucasin, daniquidone, lenalidomide, salicylamide and indoximod, which inhibited the main protease with the highest binding scores. These drugs can feasibly be subjected to further in vitro and in vivo analysis to justify the mechanism against COVID-19.