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Updated: Sep 23, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Molecular interactions and inhibition of the SARS-CoV-2 main protease by a thiadiazolidinone derivative
Jacob Andrzejczyk1, Katarina Jovic2, Logan M Brown2
1Department of Chemical Engineering, University of New Hampshire, Durham, New Hampshire, USA.
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.
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