Finding potent inhibitors for COVID-19 main protease (Mpro): an in silico approach using SARS-CoV-3CL protease inhibitors for combating CORONA

J Biomol Struct Dyn. 2022 Mar;40(4):1534-1545. doi: 10.1080/07391102.2020.1829501. Epub 2020 Oct 8.


SARS-CoV-2 is liable for the worldwide coronavirus disease (COVID-19) exigency. This pandemic created the need for all viable treatment strategies available in the market. In this scenario, computer-aided drug design techniques can be efficiently applied for the quick identification of promising drug repurposing candidates. In the current study, we applied the molecular docking approach in conjugation with molecular dynamics (MD) simulations to find out potential inhibitors against Mpro of SARS-CoV-2 from previously reported SARS-3CL protease inhibitors. Our results showed that N-substituted isatin derivatives and pyrazolone compounds could be used as a potent inhibitor and may possess an anti-viral activity against SARS-CoV-2. However, further experimental investigation and validation of the selected hits are required to find out their suitability for clinical trials. Communicated by Ramaswamy H. Sarma.

Keywords: COVID-19; Coronavirus; SARS-CoV-2; main protease (Mpro); molecular dynamics simulation; molecular modeling; virtual screening.

MeSH terms

  • COVID-19*
  • Humans
  • Molecular Docking Simulation
  • Molecular Dynamics Simulation
  • Peptide Hydrolases
  • Protease Inhibitors* / pharmacology
  • SARS-CoV-2


  • Protease Inhibitors
  • Peptide Hydrolases