Faculty of Biological Science and Technology, Department of Cell and Molecular Biology & Microbiology, University of Isfahan.
Department of Food Chemistry and Biocatalysis, Wrocław University of Environmental and Life Sciences.
J Oleo Sci. 2023;72(8):787-797. doi: 10.5650/jos.ess23027.
Inhibition of α-amylase, α-glucosidase, and advanced glycation end products (AGEs) is considered a prospective method for the prevention of type II diabetes. As two flavonoids obtained from fruits, swertisin (SW) and apigenin (AP) have similar structures and display various pharmacological properties. To examine the effects of flavonoid structure on inhibition of AGEs adducts and carbohydrate hydrolyzing enzymes activity, molecular docking and molecular dynamic simulations (MDs) were used. The molecular docking method was performed by the Autodock program, and the ligand that showed the most negative binding energy was selected for further investigation. SW showed the potential ability to inhibit the AGEs formation and carbohydrate hydrolyzing enzymes activity. The stability of the receptor/SW complex was evaluated by MDs. Based on the findings of the present study, it was found that SW has the potential to reduce glycation and delay the activity of α-amylase and α-glucosidase enzymes.
抑制α-淀粉酶、α-葡萄糖苷酶和晚期糖基化终产物（AGEs）被认为是预防 II 型糖尿病的一种有前景的方法。作为两种从水果中获得的类黄酮，甜菊醇（SW）和芹菜素（AP）具有相似的结构，并表现出多种药理特性。为了研究类黄酮结构对 AGEs 加合物和碳水化合物水解酶活性抑制的影响，采用了分子对接和分子动力学模拟（MDs）方法。分子对接方法通过 Autodock 程序进行，选择显示最负结合能的配体进行进一步研究。SW 显示出抑制 AGEs 形成和碳水化合物水解酶活性的潜力。通过 MDs 评估了受体/SW 复合物的稳定性。基于本研究的结果，发现 SW 具有降低糖化和延迟α-淀粉酶和α-葡萄糖苷酶活性的潜力。
