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

机译：α-葡萄糖苷酶抑制剂来自中国杨梅（Morella Rubra Sieb.Et Zuccc.）果实：不同B环羟基的黄酮酚的分子对接和相互作用机理

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Inhibition of α-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 IC _(50) (65.36 ± 0.27 μmol L ~(?1) ) against α-glucosidase, while quercetin (3′,4′-OH) exhibited stronger inhibition (46.91 ± 0.54 μmol L ~(?1) ) and myricetin (3′,4′,5′-OH) possessed the strongest inhibitory activity (33.20 ± 0.43 μmol L ~(?1) ). Molecular docking analysis illustrated that these flavonols could insert to the active cavity of α-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 with in vitro kinetic analysis and fluorescence spectroscopy analysis. Among three flavonols tested, myricetin possessed the strongest inhibition effects on α-glucosidase with the lowest dissociation constant ( K _(i) = 15.56 μmol L ~(?1) ) of myricetin-α-glucosidase, largest fluorescence quenching constant ( K _(sv) ) of (14.26 ± 0.03) × 10 ~(4) L mol ~(?1) and highest binding constant ( K _(a) ) of (1.38 ± 0.03) × 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 α-glucosidase and induced conformational changes of enzyme. Therefore, myricetin, quercetin and kaempferol are all excellent dietary α-glucosidase inhibitors and their inhibitory activities are enhanced by increasing number of hydroxyl groups on B-ring.
机译：抑制α-葡萄糖苷酶减轻糖尿病或前脂肪脂肪群的餐后高血糖水平。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）显示出对α-葡糖苷酶的高IC _（50）（65.36±0.27μmol1〜（α1）），而槲皮素（3'，4'-OH）表现出更强的抑制（46.91±0.54μmol L〜（？1））和霉菌素（3'，4'，5'-OH）具有最强的抑制活性（33.20±0.43μmol1〜（α1））。分子对接分析表明，这些黄酮醇可以插入α-葡糖苷酶的活性腔中。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，并与体外动力学分析和荧光光谱分析良好。在测试的三种黄酮醇中，Myricetin对α-葡糖苷酶的最低解离常数具有最强的抑制作用（K _（i）=15.56μmolL〜（α1）），最大荧光猝灭常数（k _ （SV））（14.26±0.03）×10〜（4）L mol〜（α1）和最高的结合常数（k _（a））（1.38±0.03）×10〜（5）l mol〜（ ？1）在298 k与酶。生物层干涉测量法（BLI）和圆形二色性（CD）分析进一步证实了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全部是优异的膳食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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