Interaction between active compounds from Rosa roxburghii Tratt and β-glucosidase: Characterization of complexes and binding mechanism
Interaction between active compounds from Rosa roxburghii Tratt and β-glucosidase: Characterization of complexes and binding mechanism
复制标题
刺梨活性化合物与 β-葡萄糖苷酶之间的相互作用：复合物的表征和结合机制
DOI：
10.1016/j.lwt.2022.113707
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发表时间：
2022-07-06
影响因子：
6
通讯作者：
Ding, Zhuhong
中科院分区：
文献类型：
--
作者：
Ding, Xiaojuan;Yu, Yihong;Ding, Zhuhong
了解蛋白质-类黄酮相互作用的分子机制对于蛋白质-类黄酮复合物在食品中的应用至关重要。探讨影响嗜酸乳杆菌β-葡萄糖苷酶（BGL）高效释放芦丁（Rut）和异槲皮苷（Iso）的因素，以及芦丁、异槲皮苷和β-葡萄糖苷酶之间的相互作用机制。光谱分析、原子力显微镜和分子对接研究表明，Rut或Iso通过形成类黄酮-β-葡萄糖苷酶复合物，以静态方式猝灭β-葡萄糖苷酶的内源荧光。原子力显微镜和圆二色性测量证实，β-葡萄糖苷酶的构象略有变化。分子对接进一步证明了Rut和Iso与β-葡萄糖苷酶的相互作用力为氢键、疏水相互作用和静电相互作用，其结合自由能分别为-180.54 kcal mol（-1）和-119.35 kcal mol（-1）。槲皮素糖苷化合物糖基化上的取代基对于它们与β-葡糖苷酶的结合至关重要。本研究为天然黄酮-蛋白质复合功能食品的设计提供了理论依据。
Understanding the molecular mechanisms underlying protein-flavonoid interactions is crucial for the application of protein-flavonoid complexes in food. The purpose of this study was to explore the factors that influence the efficient release of rutin (Rut) and isoquercitrin (Iso) from Lactobacillus acidophilus beta-glucosidase (BGL) and the interaction mechanism among rutin, isoquercitrin and beta-glucosidase. Spectroscopic analysis, atomic force microscopy and molecular docking studies showed that Rut or Iso quenched the intrinsic fluorescence of beta-glucosidase in a static manner through the formation of a flavonoid-beta-glucosidase complex. Atomic force microscopy and circular dichroism measurements confirmed that the conformation of beta-glucosidase changed slightly. Molecular docking further proved that the interaction force of Rut or Iso with beta-glucosidase was hydrogen bonding, hydrophobic interactions and electrostatic interactions, and the binding free energies of the interactions were -180.54 kcal mol(-1) and -119.35 kcal mol(-1), respectively. Substituted groups on the glycosylation of quercetin glycoside compounds are crucial for their binding to beta-glucosidase. This study provides a theoretical basis for the design of natural flavonoid-protein complex functional foods.