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首页> 外文期刊>RSC Advances >alpha-Glucosidase inhibitors from Chinese bayberry (Morella rubraSieb. et Zucc.) fruit: molecular docking and interaction mechanism of flavonols with different B-ring hydroxylations
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alpha-Glucosidase inhibitors from Chinese bayberry (Morella rubraSieb. et Zucc.) fruit: molecular docking and interaction mechanism of flavonols with different B-ring hydroxylations

机译：来自中国杨梅（Morella Rubrasieb）的α-葡萄糖苷酶抑制剂

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摘要

Inhibition of alpha-glucosidase alleviates postprandial high glycemic levels in diabetic or prediabetic population. In Chinese bayberry fruit, myricetin, quercetin and kaempferol are main flavonols, which differ only in their hydroxylation on the B-ring. Kaempferol (4 '-OH) showed high IC50(65.36 +/- 0.27 mu mol L-1) against alpha-glucosidase, while quercetin (3 ',4 '-OH) exhibited stronger inhibition (46.91 +/- 0.54 mu mol L-1) and myricetin (3 ',4 ',5 '-OH) possessed the strongest inhibitory activity (33.20 +/- 0.43 mu mol L-1). Molecular docking analysis illustrated that these flavonols could insert to the active cavity of alpha-glucosidase. Adjacent hydroxyl groups at B-ring of myricetin and quercetin positively contributed to form hydrogen bonds that were important to the stability of flavonol-enzyme complex, while kaempferol had no adjacent hydroxyl groups. Such observation was further validated by molecular dynamics simulations, and in good consistency within vitrokinetic analysis and fluorescence spectroscopy analysis. Among three flavonols tested, myricetin possessed the strongest inhibition effects on alpha-glucosidase with the lowest dissociation constant (K-i= 15.56 mu mol L-1) of myricetin-alpha-glucosidase, largest fluorescence quenching constant (K-sv) of (14.26 +/- 0.03) x 10(4)L mol(-1)and highest binding constant (K-a) of (1.38 +/- 0.03) x 10(5)L mol(-1)at 298 K with the enzyme. Bio-Layer Interferometry (BLI) and circular dichroism (CD) analysis further confirmed that myricetin had high affinity to alpha-glucosidase and induced conformational changes of enzyme. Therefore, myricetin, quercetin and kaempferol are all excellent dietary alpha-glucosidase inhibitors and their inhibitory activities are enhanced by increasing number of hydroxyl groups on B-ring.
机译：α-葡萄糖苷酶的抑制减轻了糖尿病或前脂肪群体的餐后高血糖水平。在中国杨树水果中，霉味素，槲皮素和Kaempferol是主要的黄酮，其仅在其对B环上的羟基化方面不同。 Kaempferol（4'-oh）显示出高IC50（65.36 +/- 0.27 mu mol L-1），抗α-葡糖苷酶，而槲皮素（3'，4'-oh）表现出更强的抑制（46.91 +/- 0.54 mm mol l -1）和Myricetin（3'，4'，5'-OH）具有最强的抑制活性（33.20 +/-0.43μmoll-1）。分子对接分析说明这些黄酮醇可以插入α-葡糖苷酶的主动腔。在Myricetin和槲皮素的B环处的相邻羟基呈正极地有助于形成对黄酮醇酶复合物的稳定性重要的氢键，而Kaempferol没有相邻的羟基。通过分子动力学模拟进一步验证了这种观察，并在玻璃抑制分析和荧光光谱分析中良好的稠度。在测试的三种黄酮中，Myricetin对α-葡糖苷酶具有最强的抑制作用，具有最低的解离常数（Ki =15.56μmolL-1）的霉菌素 - α-葡糖苷酶，最大的荧光猝灭常数（K-SV）（14.26 + / - 0.03）×10（4）L mol（-1）和最高的（1.38 +/- 0.03）×10（5）L mol（-1）的最高结合常数（Ka），在298k与酶。生物层干涉测量（BLI）和圆形二色性（CD）分析进一步证实，Myricetin对α-葡糖苷酶具有高亲和力并诱导酶的构象变化。因此，Myricetin，槲皮素和Kaempferol都是所有优异的膳食α-葡糖苷酶抑制剂，并且通过越来越多的B环上的羟基增加它们的抑制活性。

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  • 来源
    《RSC Advances》 |2020年第49期|共15页
  • 作者

    Liu Yilong; Zhan Liuhuan; Xu Chang; Jiang Huamin; Zhu Changqing; Sun Linxiao; Sun Chongde; Li Xian;

  • 作者单位

    Zhejiang Univ Zhejiang Prov Key Lab Hort Plant Integrat Biol Zijingang Campus Hangzhou 310058 Peoples R China;

    Zhejiang Univ Zhejiang Prov Key Lab Hort Plant Integrat Biol Zijingang Campus Hangzhou 310058 Peoples R China;

    Zhejiang Univ Zhejiang Prov Key Lab Hort Plant Integrat Biol Zijingang Campus Hangzhou 310058 Peoples R China;

    Hangzhou Lichuan Ecol Agr Dev Co Ltd Hangzhou 311123 Peoples R China;

    Zhejiang Univ Zhejiang Prov Key Lab Hort Plant Integrat Biol Zijingang Campus Hangzhou 310058 Peoples R China;

    Wenzhou Med Univ Affiliated Hosp 1 Zhejiang Prov Top Key Discipline Surg Key Lab Diag &

    Treatment Severe Hepatopancreat Di Wenzhou 325000 Peoples R China;

    Zhejiang Univ Zhejiang Prov Key Lab Hort Plant Integrat Biol Zijingang Campus Hangzhou 310058 Peoples R China;

    Zhejiang Univ Zhejiang Prov Key Lab Hort Plant Integrat Biol Zijingang Campus Hangzhou 310058 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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