Molecular interactions and inhibition of the SARS-CoV-2 main protease by a thiadiazolidinone derivative
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.
PROTEINS : Structure, Function, and Bioinformatics
Digital Object Identifier (DOI)
Jacob Andrzejczyk, Katarina Jovic, Logan M. Brown, Valerie G. Pascetta, Krisztina Varga, Harish Vashisth. Molecular interactions and inhibition of the SARS-CoV-2 main protease by a thiadiazolidinone derivative, PROTEINS : Structure, Function, and Bioinformatics , Volume90, Issue11, November 2022, Pages 1896-1907, https://doi.org/10.1002/prot.26385
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