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• W4384202318 endingPage "11390" @default.
• W4384202318 startingPage "11390" @default.
• W4384202318 abstract "There have been outbreaks of SARS-CoV-2 around the world for over three years, and its variants continue to evolve. This has become a major global health threat. The main protease (Mpro, also called 3CLpro) plays a key role in viral replication and proliferation, making it an attractive drug target. Here, we have identified a novel potential inhibitor of Mpro, by applying the virtual screening of hundreds of nilotinib-structure-like compounds that we designed and synthesized. The screened compounds were assessed using SP docking, XP docking, MM-GBSA analysis, IFD docking, MD simulation, ADME/T prediction, and then an enzymatic assay in vitro. We finally identified the compound V291 as a potential SARS-CoV-2 Mpro inhibitor, with a high docking affinity and enzyme inhibitory activity. Moreover, the docking results indicate that His41 is a favorable amino acid for pi-pi interactions, while Glu166 can participate in salt-bridge formation with the protonated primary or secondary amines in the screened molecules. Thus, the compounds reported here are capable of engaging the key amino acids His41 and Glu166 in ligand-receptor interactions. A pharmacophore analysis further validates this assertion." @default.
• W4384202318 created "2023-07-14" @default.
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• W4384202318 date "2023-07-13" @default.
• W4384202318 modified "2023-10-18" @default.
• W4384202318 title "Identification of a Putative SARS-CoV-2 Main Protease Inhibitor through In Silico Screening of Self-Designed Molecular Library" @default.
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• W4384202318 doi "https://doi.org/10.3390/ijms241411390" @default.
• W4384202318 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37511149" @default.
• W4384202318 hasPublicationYear "2023" @default.
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