Tang Hongjin, Zhao Dongsheng, Xue Zhenglian
College of Biological and Chemical Engineering, Anhui Polytechnic University Wuhu 241000 P. R. China
State Key Laboratory of Natural Medicines, China Pharmaceutical University Nanjing 210009 P. R. China.
RSC Adv. 2018 Jul 9;8(44):24701-24710. doi: 10.1039/c8ra04772c.
α-Glucosidase has emerged as an important target for type 2 diabetes mellitus. is a widely used traditional Chinese medicine. The interaction between the chemicals of and α-glucosidase are still not clear, and need to be deeply investigated. Herein, an integrated approach consisting of computational analysis and experimental studies was employed to illustrate the interactions between and α-glucosidase. Molecular docking simulations were performed to reveal the proposed binding characteristics of the chemicals identified in on the basis of the total docking scores and key molecular determinants for binding. The affinities of 13 representative compounds from the medicinal herb to α-glucosidase were predicted and then confirmed by enzyme inhibitory assay . The obtained results suggested that two compounds including salvianolic acid C and salvianolic acid A in showed potent α-glucosidase inhibitory activity with IC values of 4.31 and 19.29 μM, respectively. The active inhibitor, salvianolic acid C, exerted a mixed-competitive inhibition mode when binding to α-glucosidase. Such findings could be helpful to efficiently discover bioactive molecules from complex natural products, which suggests the usefulness of the integrated approach for this scenario.
α-葡萄糖苷酶已成为2型糖尿病的一个重要靶点。（文中未提及具体中药名称）是一种广泛使用的传统中药。（该中药）与α-葡萄糖苷酶之间的化学相互作用仍不清楚，需要深入研究。在此，采用了一种由计算分析和实验研究组成的综合方法来阐明（该中药）与α-葡萄糖苷酶之间的相互作用。进行了分子对接模拟，以根据总对接分数和结合的关键分子决定因素揭示在（该中药）中鉴定出的化学物质的拟结合特征。预测了该草药中13种代表性化合物对α-葡萄糖苷酶的亲和力，然后通过酶抑制试验进行了确认。所得结果表明，（该中药）中的两种化合物，包括丹酚酸C和丹酚酸A，对α-葡萄糖苷酶具有较强的抑制活性，IC值分别为4.31和19.29 μM。活性抑制剂丹酚酸C与α-葡萄糖苷酶结合时表现出混合竞争抑制模式。这些发现有助于从复杂的天然产物中高效发现生物活性分子，这表明这种综合方法在这种情况下是有用的。
