A microscopic description of SARS-CoV-2 main protease inhibition with Michael acceptors. Strategies for improving inhibitor design
نویسندگان
چکیده
Inhibition of SARS-CoV-2 3CL protease by a Michael acceptor is studied using classical and QM/MM simulations. Results point out to transition state with key water molecule stabilizing the catalytic dyad assisting protonation step.
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ژورنال
عنوان ژورنال: Chemical Science
سال: 2021
ISSN: ['2041-6520', '2041-6539']
DOI: https://doi.org/10.1039/d0sc04978f