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首页> 外文期刊>RSC Advances >Exploring the interaction between Salvia miltiorrhiza and alpha-glucosidase: insights from computational analysis and experimental studies
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Exploring the interaction between Salvia miltiorrhiza and alpha-glucosidase: insights from computational analysis and experimental studies

机译：探索丹参和α-葡糖苷酶之间的相互作用：计算分析和实验研究中的见解

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摘要

-Glucosidase has emerged as an important target for type 2 diabetes mellitus. Salvia miltiorrhiza is a widely used traditional Chinese medicine. The interaction between the chemicals of S. miltiorrhiza and -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 S. miltiorrhiza and -glucosidase. Molecular docking simulations were performed to reveal the proposed binding characteristics of the chemicals identified in S. miltiorrhiza 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 -glucosidase were predicted and then confirmed by enzyme inhibitory assay in vitro. The obtained results suggested that two compounds including salvianolic acid C and salvianolic acid A in S. miltiorrhiza showed potent -glucosidase inhibitory activity with IC50 values of 4.31 and 19.29 M, respectively. The active inhibitor, salvianolic acid C, exerted a mixed-competitive inhibition mode when binding to -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.
机译：- 葡萄糖酶已成为2型糖尿病的重要靶标。 Salvia Miltiorrhiza是一种广泛使用的中药。 S. Miltiorrhiza和-Glucosidase的化学物质之间的相互作用仍未清楚，需要深入研究。这里，采用一种组成的综合方法，包括计算分析和实验研究，以说明S. Miltiorrhiza和-Glucosidase之间的相互作用。进行分子对接模拟，以揭示基于总对接评分和结合的关键分子决定因素在S. Miltiorrhiza中鉴定的所提出的结合特征。预测来自药草中的13个代表性化合物的亲和力，然后通过体外通过酶抑制测定证实。所得结果表明，S. Miltiorrhiza中的两种化合物包括Salvianolic酸C和Salvianolic酸A分别显示出具有4.31和19.29μm的IC 50值的有效凝集酶抑制活性。活性抑制剂，Salvianolic acid C，当结合到葡糖苷酶时施加混合竞争性抑制模式。这些发现可能有助于有效地发现复杂的天然产品的生物活性分子，这表明这方案的综合方法的有用性。

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  • 来源
    《RSC Advances》 |2018年第44期|共10页
  • 作者

    Tang Hongjin; Zhao Dongsheng; Xue Zhenglian;

  • 作者单位

    Anhui Polytech Univ Coll Biol &

    Chem Engn Wuhu 241000 Peoples R China;

    China Pharmaceut Univ State Key Lab Nat Med Nanjing 210009 Jiangsu Peoples R China;

    Anhui Polytech Univ Coll Biol &

    Chem Engn Wuhu 241000 Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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