Molecular docking and simulation studies on SARS-CoV-2 M^pro reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19.

ABSTRACT: The outbreak of novel coronavirus (COVID-19), which began from Wuhan City, Hubei, China, and declared as a Public Health Emergency of International Concern by World Health Organization (WHO) on 30^th January 2020. The present study describes how the available drug candidates can be used as a potential SARS-CoV-2 M^pro inhibitor by molecular docking and molecular dynamic simulation studies. Drug repurposing strategy is applied by using the library of antiviral and FDA approved drugs retrieved from the Selleckchem Inc. (Houston, TX, http://www.selleckchem.com) and DrugBank database respectively. Computational methods like molecular docking and molecular dynamics simulation were used. The molecular docking calculations were performed using LeadIT FlexX software. The molecu

SUBMITTER: Lokhande KB 

PROVIDER: S-EPMC7484567 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature