Design, synthesis and inhibition evaluation of novel chalcone amide α-glucosidase inhibitors.

ABSTRACT: Aim: The purpose of this study is to design and synthesize a series of novel chalcone amide α-glucosidase (AG) inhibitors (L1-L10) based on virtual screening and molecular dynamics (MD) simulation. Materials & methods: Target compounds (L1-L10) were synthesized from 2-hydroxyacetophenone and methyl 4-formylbenzoate. Results: In vitro activity test shows that most compounds have good AG inhibition. Specially, compound L4 (IC₅₀ = 8.28 ± 0.04 μM) had the best inhibitory activity, superior to positive control acarbose (IC₅₀ = 8.36 ± 0.02 μM). Molecular docking results show that the good potency of L4 maybe attributed to strong interactions between chalcone skeleton and active site, and the torsion of carbon nitrogen

SUBMITTER: Lv SY 

PROVIDER: S-EPMC11318676 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature