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Creators/Authors contains: "Pascetta, Valerie G."

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  1. ; ; ; ; ; (, Proteins: Structure, Function, and Bioinformatics)
    We report molecular interactions and inhibition of the main protease (MPro) of SARS-CoV-2, a key enzyme involved in the viral life cycle. By using a thiadiazolidinone (TDZD) derivative as a chemical probe, we explore the conformational dynamics of MPro via docking protocols and molecular dynamics simulations in all-atom detail. We reveal the local and global dynamics of MPro in the presence of this inhibitor and confirm the inhibition of the enzyme with an IC50 value of 1.39 ± 0.22 μM, which is comparable to other known inhibitors of this enzyme. 
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