Ferdowsi University of Mashhad

Document Type : Short Communication

Author

Department of medicinal chemistry, Faculty of Pharmacy, Tehran University of Medical Sciences, Tehran, Iran

Abstract

Coronavirus disease 2019 (COVID-19) has emerged in Wuhan, China, and because of fast transmission, it has led to its extensive prevalence in almost all countries, which has made it a global crisis. Drug repurposing is considered as a fast way to discover new applications of the current drugs. This study aims to recognize a possible small molecule as a main protease inhibitor versus the main protease protein of SARS-CoV-2 by the computational program. Virtual screening procedures like using molegro virtual docker, auto dock tools, and auto dock Vina, was done for more than 1600 FDA-approved medicines that download from the ZINC database, were employed to characterize new implied molecule inhibitors for the recently published crystal structure of the main protease protein of SARS-CoV-2. It has been indicated by virtual screening result that, not only many drugs include ARBs, cephalosporins, kinase inhibitor, HMG CoA reductase and leukotriene receptor antagonist, may inhibit main protease of SARS-COV-2, but only, Velpatasvir, Molnupiravir and ivermectin were selected by combining some virtual screening methods for furthers studies to find a suitable ligand for the treatment of COVID-19. Because of some other beneficial features, including anti-infectious, anti-inflammatory properties, and ADME profile, they might be a promising drug nominee for repurposing to the treatment of COVID-19. Velpatasvir was selected by combining some virtual screening methods for furthers studies to find a suitable ligand for the treatment of COVID-19. Furthermore, more study needs to approved this data and finally clinical trial will indicate efficacy of Velpatasvir for the treatment of covid-19 as an anti-viral agent.

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