New coumarin-chalcone-triazole hybrids as promising anti-diabetic agents: from molecular design to <i>in vivo</i> validation.

ABSTRACT: A series of coumarin-chalcone-1,2,3-triazoles were designed and synthesized as potential antidiabetic agents targeting α-glucosidase. Among them, compound 20q exhibited exceptional inhibitory potency (IC₅₀ = 0.50 ± 0.04 µM), significantly outperforming acarbose (IC₅₀ = 750.08 ± 1.52 µM). Kinetic analyses confirmed a competitive inhibition mechanism, and computational studies-including deep-learning prediction, molecular docking, and molecular dynamics simulations-revealed strong and stable interactions of 20q with the enzyme active site, supporting its efficacy. This compound showed no cytotoxicity and α-amylase inhibition even at high concentrations, indicating its favorable safety profile with high selectivity. CD and fluorescence studies demonstrated that its bindi

SUBMITTER: Peytam F 

PROVIDER: S-EPMC12716258 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature