A series of novel imidazolone derivatives were designed and synthesized via a rational drug design strategy.
These compounds were obtained from 3-substituted imidazolidine-2,4-dione through alkylation, formylation, dehydration,
and amination. The structures were characterized by 1H NMR, 13C NMR, and MS. All target compounds were screened
for their DPP-4 inhibitory activity in vitro. The results revealed that some imidazolone derivatives showed potent DPP-4
inhibition. Compound 5b had an IC50 value of 2.21 µM inhibitory activity against DPP-4. As a promising lead compound,
compound 5b with DPP-4 binding mode was further studied by docking analysis. The expected interaction mode was obtained.