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

Publication date: Sep 04, 2023

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) 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 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 and compounds showed that ENA482732 was the best compound. These results provided a theoretical foundation for future studies of M inhibitors against SARS-CoV-2.

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Concepts Keywords
Antiviral M pro inhibitors
Coronavirus molecular docking
Docking molecular dynamic simulation
Future SARS-CoV-2
Pharmacophore virtual screening


Type Source Name
disease MESH sore throat
disease MESH pneumonia
disease VO organ
disease MESH death
disease VO oral route
disease MESH COVID 19 pandemic
disease VO effective
pathway REACTOME Reproduction
disease MESH infections
disease IDO infection
disease IDO process
disease IDO host
disease VO Glycoprotein
pathway KEGG Endocytosis
disease VO Viruses
disease IDO cell
pathway KEGG Ribosome
disease IDO replication
drug DRUGBANK Chymotrypsin
pathway KEGG Viral replication
disease IDO production
disease VO efficiency
disease VO time
disease MESH coronavirus infections
drug DRUGBANK Water
drug DRUGBANK Cefadroxil
disease IDO algorithm
disease IDO site
disease VO Thing
disease IDO organism

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