Discovery of a New Class of Thiazolidin-4-one-Based Inhibitors of Human Dihydroorotate Dehydrogenase: Biological Activity Evaluation, Molecular Docking, and Molecular Dynamics.

ABSTRACT: The continuous outbreak of various viruses reminds us to prepare broad-spectrum antiviral drugs. Human dihydroorotate dehydrogenase (hDHODH) inhibitor exhibits broad-spectrum antiviral effects. In order to explore the novel type of human dihydroorotate dehydrogenase inhibitor (hDHODHi), we have optimized, designed, and synthesized 17 compounds and conducted biological activity evaluation, molecular docking, and molecular dynamics studies. The results of biological activity evaluation showed that compounds 10 and 16 exhibited submicromolar inhibitory activity, with IC₅₀ values of 0.188 ± 0.004 and 0.593 ± 0.012 μM, respectively. Molecular docking studies showed that compounds 10 and 16 were in good agreement with the hDHODH activity pocket and interacted well with amino acid resi

SUBMITTER: Liu X 

PROVIDER: S-EPMC11966315 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature