Simeprevir, potential candidate to repurpose for coronavirus infection: Virtual screening and molecular docking study Faezeh Sadat Hosseini a , Massoud Amanlou a,b* a Department of Medicinal Chemistry, Faculty of Pharmacy, Tehran University of Medical Sciences, Tehran, Iran. b Experimental Medicine Research Center, Tehran University of Medical Sciences, Tehran, Iran. Abstract Coronavirus disease 2019 (COVID-19) has been first appeared in Wuhan, China but its fast transmission, led to its widespread prevalence in various countries and make it a global concern. In addition, lack of a definitive treatment is another concern that needs to be attention. Researchers have come up with several options, which are not certain, but protease inhibitor and some antiviral agent are in the forefront. In this study a virtual screening procedure employing docking of different databases including 1615 FDA approved drugs was used to identify new potential small molecule inhibitors for protease protein of COVID-19. The docking result indicates that among all, simeprevir (Hepatitis C virus (HCV) NS3/4A protease inhibitor) could fit well to the binding pocket of protease and because of some other positive features including ADME profile, might be a helpful treatment option for COVID- 19. Keyword: COVID-19, Simeprevir, Protease inhibitor, Virtual screening, Docking *Corresponding author: Massoud Amanlou, ORCID: 0000-0002-8559-1668 Tel: +98 21 66959067; Fax: +98 21 64121111 E-mail: amanlou@tums.ac.ir Preprints (www.preprints.org) | NOT PEER-REVIEWED | Posted: 28 February 2020 doi:10.20944/preprints202002.0438.v1 © 2020 by the author(s). Distributed under a Creative Commons CC BY license.