Molecular interactions and inhibition of the SARS‐CoV‐2 main protease by a thiadiazolidinone derivative
Jacob Andrzejczyk, Katarina Jović, Logan M. Brown, Valerie G. Pascetta, Krisztina Varga, Harish Vashisth · Proteins Structure Function and Bioinformatics · 2022
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.