AUTHOR=Dai Renhui , Gao Hongwei , Su Ruiling 

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

JOURNAL=Frontiers in Pharmacology

VOLUME=14

YEAR=2023

URL=https://www.frontiersin.org/journals/pharmacology/articles/10.3389/fphar.2023.1288363

DOI=10.3389/fphar.2023.1288363

ISSN=1663-9812

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