Targeting SARS-CoV-2 main protease (M-pro): repositioning of seven approved drugs in a consensus docking-based virtual screening

Identifier:  TFG:4404

Handle: https://hdl.handle.net/20.500.11797/TFG4404

Authors:  Mestres Truyol, Júlia

Abstract:
SARS-CoV-2 is the virus responsible for the COVID-19 pandemic. This work aims to reposition approved drugs as putative inhibitors of a target with a pivotal role in the replication of the virus: the main protease (M-pro). Here, an original consensus docking-based virtual screening (VS) strategy was applied. Docking was performed with three programs –Glide, FRED and AutoDock Vina– and only the equivalent high affinity binding modes predicted by all of them were considered bioactive poses. Seven possible SARS-CoV-2 M-pro inhibitors were predicted: Perampanel, Carprofen, Celecoxib, Alprazolam, Trovafloxacin, Serafloxacin and Ethyl biscoumacetate. Four of them have shown in vitro bioactivity.