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• W4210943238 endingPage "e0263251" @default.
• W4210943238 startingPage "e0263251" @default.
• W4210943238 abstract "The main protease (3CLpro) is one of the essential components of the SARS-CoVs viral life cycle, which makes it an interesting target for overpowering these viruses. Although many covalent and noncovalent inhibitors have been designed to inhibit this molecular target, none have gained FDA approval as a drug. Because of the high rate of COVID-19 pandemic development, in addition to laboratory research, we require in silico methods to accelerate rational drug design. The unbinding pathways of two SARS-CoV and SARS-CoV-2 3CLpro noncovalent inhibitors with the PDB IDs: 3V3M, 4MDS, 6W63, 5RF7 were explored from a comparative perspective using unbiased molecular dynamics (UMD) simulations. We uncovered common weak points for selected inhibitors that could not interact significantly with a binding pocket at specific residues by all their fragments. So water molecules entered the free binding S regions and weakened protein-inhibitor fundamental interactions gradually. N142, G143, and H163 are the essential residues, which cause key protein-ligand interactions in the binding pocket. We believe that these results will help design new potent inhibitors against SARS-CoV-2." @default.
• W4210943238 created "2022-02-09" @default.
• W4210943238 creator A5023630326 @default.
• W4210943238 creator A5061092193 @default.
• W4210943238 date "2022-02-09" @default.
• W4210943238 modified "2023-09-25" @default.
• W4210943238 title "Reconstruction of the unbinding pathways of noncovalent SARS-CoV and SARS-CoV-2 3CLpro inhibitors using unbiased molecular dynamics simulations" @default.
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• W4210943238 doi "https://doi.org/10.1371/journal.pone.0263251" @default.
• W4210943238 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35139108" @default.
• W4210943238 hasPublicationYear "2022" @default.
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