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

The purpose of this study is to design and synthesize a series of novel chalcone amide α-glucosidase (AG) inhibitors () based on virtual screening and molecular dynamics (MD) simulation. Target compounds () were synthesized from 2-hydroxyacetophenone and methyl 4-formylbenzoate. activity test shows that most compounds have good AG inhibition. Specially, compound (IC = 8.28 ± 0.04 μM) had the best inhibitory activity, superior to positive control acarbose (IC = 8.36 ± 0.02 μM). Molecular docking results show that the good potency of maybe attributed to strong interactions between chalcone skeleton and active site, and the torsion of carbon nitrogen bond in amide group. Compound maybe regard as a good anti-Type II diabetes candidate to preform further study.