School of Chemical & Environmental Engineering, Shanghai Institute of Technology, Shanghai, 201418, China.
Future Med Chem. 2024 Jul 2;16(13):1333-1345. doi: 10.1080/17568919.2024.2347092. Epub 2024 May 22.
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.
本研究旨在通过虚拟筛选和分子动力学（MD）模拟，设计并合成一系列新型查尔酮酰胺α-葡萄糖苷酶（AG）抑制剂（）。以 2-羟基苯乙酮和对甲酰基苯甲酸甲酯为原料合成目标化合物（）。活性测试表明，大多数化合物对 AG 具有良好的抑制作用。特别是化合物（IC = 8.28 ± 0.04 μM）具有最佳的抑制活性，优于阳性对照阿卡波糖（IC = 8.36 ± 0.02 μM）。分子对接结果表明，查尔酮骨架与活性位点之间的强相互作用以及酰胺基团中碳氮键的扭转可能是化合物具有良好活性的原因。化合物（）可能是一种治疗 II 型糖尿病的候选药物，值得进一步研究。
