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• W4386083931 abstract "Abstract The main protease (M pro ) of SARS‐CoV‐2 is a well‐characterized target for antiviral drug discovery. To date, most antiviral drug discovery efforts have focused on the S4–S1′ pocket of M pro ; however, it is still unclear whether the S1′–S3′ pocket per se can serve as a new site for drug discovery. In this study, the S1′–S3′ pocket of M pro was found to differentially recognize viral peptidyl substrates. For instance, S3′ in M pro strongly favors Phe or Trp, and S1′ favors Ala. The peptidyl inhibitor D‐4–77, which possesses an α‐bromoacetamide warhead, was discovered to be a promising inhibitor of M pro , with an IC 50 of 0.95 μM and an antiviral EC 50 of 0.49 μM. The M pro /inhibitor co‐crystal structure confirmed the binding mode of the inhibitor to the S1′–S3′ pocket and revealed a covalent mechanism. In addition, D‐4–77 functions as an immune protectant and suppresses SARS‐CoV‐2 M pro ‐induced antagonism of the host NF‐κB innate immune response. These findings indicate that the S1′–S3′ pocket of SARS‐CoV‐2 M pro is druggable, and that inhibiting SARS‐CoV‐2 M pro can simultaneously protect human innate immunity and inhibit virion assembly." @default.
• W4386083931 created "2023-08-24" @default.
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• W4386083931 date "2023-09-04" @default.
• W4386083931 modified "2023-10-14" @default.
• W4386083931 title "The S1’‐S3’ Pocket of the SARS‐CoV‐2 Main Protease Is Critical for Substrate Selectivity and Can Be Targeted with Covalent Inhibitors" @default.
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• W4386083931 doi "https://doi.org/10.1002/anie.202309657" @default.
• W4386083931 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37609788" @default.
• W4386083931 hasPublicationYear "2023" @default.
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