Computer-aided drug design for virtual-screening and active-predicting of main protease (Mpro) inhibitors against SARS-CoV-2

Introduction: SARS-CoV-2 is a novel coronavirus with highly contagious and has posed a significant threat to global public health. The main protease (M-pro) is a promising target for antiviral drugs against SARS-CoV-2.Methods: In this study, we have used pharmacophore-based drug design technology to identify potential compounds from drug databases as M-pro inhibitors.Results: The procedure involves pharmacophore modeling, validation, and pharmacophore-based virtual screening, which identifies 257 compounds with promising inhibitory activity.Discussion: Molecular docking and non-bonding interactions between the targeted protein M-pro and compounds showed that ENA482732 was the best compound. These results provided a theoretical foundation for future studies of M-pro inhibitors against SARS-CoV-2.

Automated summary

In this study, a pharmacophore-based drug design technology was used to identify 257 potential compounds from drug databases as M-pro inhibitors. ENA482732 was found to be the best compound with promising inhibitory activity against M-pro. These findings provide a theoretical foundation for future research on M-pro inhibitors against SARS-CoV-2.