Screening and identifying of α‐amylase inhibitors from medicine food homology plants: Insights from computational analysis and experimental studies,Journal of Food Biochemistry

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Screening and identifying of α‐amylase inhibitors from medicine food homology plants: Insights from computational analysis and experimental studies
Journal of Food Biochemistry ( IF 3.5 ) Pub Date : 2020-10-25 , DOI: 10.1111/jfbc.13536
Chao Jiang ₁ , Li Wang ₁ , Jiajia Shao ₁ , Huijuan Jing ₁ , Xin Ye ₁ , Chengyu Jiang ₁ , Hongxin Wang _{1,

2} , Chaoyang Ma _{1,

2}

Affiliation

There is a growing interest in screening α‐amylase inhibitors from natural products for application in the development of new antidiabetic drugs or functional foods. In this study, a structure‐based virtual screening was applied to rapidly identify the α‐amylase inhibitors from medicine food homology (MFH) plants. Similarity search, docking & scoring were used for further filter small molecules. As a result, 21 corresponding potential α‐amylase inhibitors from MFH plants were obtained. And, six polyphenol compounds (curcumin, procyanidins, epicatechin gallate (ECG), epigallocatechin gallate (EGCG), hesperidin, and puerarin) were highlighted for further verification after a thorough assessment of the classification of hit molecules as well as docking scores. The results of the enzyme inhibition test showed that ECG, EGCG, and procyanidins had the better binding ability of α‐amylase among these six polyphenols. The Ki values of ECG, EGCG, and procyanidins on α‐amylase were 0.70, 1.68, and 0.24, respectively. The CD spectra results indicated that the three polyphenols can cause conformational changes in α‐amylase.

中文翻译：

药用食品同源植物中α-淀粉酶抑制剂的筛选和鉴定：计算分析和实验研究的启示

从天然产物中筛选α-淀粉酶抑制剂以开发新的抗糖尿病药物或功能食品的兴趣与日俱增。在这项研究中，基于结构的虚拟筛选被用于从药用食品同源性（MFH）植物中快速鉴定α-淀粉酶抑制剂。使用相似性搜索，对接和评分来进一步过滤小分子。结果，从MFH植物中获得了21种潜在的相应α-淀粉酶抑制剂。并且，在对命中分子的分类和对接分数进行了全面评估之后，突出显示了六种多酚化合物（姜黄素，原花青素，表儿茶素没食子酸酯（ECG），表没食子儿茶素没食子酸酯（EGCG），橙皮苷和葛根素），以进一步验证。酶抑制试验的结果表明，ECG，EGCG，在这六个多酚中，原花青素具有更好的α-淀粉酶结合能力。ECG，EGCG和原花青素在α-淀粉酶上的Ki值分别为0.70、1.68和0.24。CD光谱结果表明，这三种多酚可引起α-淀粉酶的构象变化。

更新日期：2020-12-23

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