Molecular interactions and inhibition of the SARS-CoV-2 main protease by a thiadiazolidinone derivative
Abstract
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.
Publication Date
5-14-2022
Publisher
Wiley
Journal Title
PROTEINS : Structure, Function, and Bioinformatics
Digital Object Identifier (DOI)
Document Type
Article
Recommended Citation
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
Rights
© 2022 Wiley Periodicals LLC.