In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors.

ABSTRACT: Herein, the DrugBank database which contains 10,036 approved and investigational drugs was explored deeply for potential drugs that target SARS-CoV-2 main protease (M^pro). Filtration process of the database was conducted using three levels of accuracy for molecular docking calculations. The top 35 drugs with docking scores > -11.0 kcal/mol were then subjected to 10 ns molecular dynamics (MD) simulations followed by molecular mechanics-generalized Born surface area (MM-GBSA) binding energy calculations. The results showed that DB02388 and Cobicistat (DB09065) exhibited potential binding affinities towards M^pro over 100 ns MD simulations, with binding energy values of -49.67 and -46.60 kcal/mol, respectively. Binding energy and structural analyses demonstrated the highe

SUBMITTER: Ibrahim MAA 

PROVIDER: S-EPMC7441803 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature