Interaction, stability and bioaccessibility of bovine serum albumin-quercetin/myricetin complexes: Multi-spectroscopy and molecular dynamics simulation studies

IF 11 1区农林科学 Q1 CHEMISTRY, APPLIED

Food Hydrocolloids Pub Date : 2024-11-12 DOI:10.1016/j.foodhyd.2024.110836

Yan Guo , Jinchang Tong , Yilin Guo , Xinyue Song , Kaixin Shi , Zichao Guo , Boping Liu , Jianguo Xu

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Abstract

The interaction mechanisms between bovine serum albumin (BSA) and quercetin (Que)/myricetin (Myc) were explored by multi-spectroscopy and molecular dynamics simulations. Based on these investigations, the potential of BSA to improve the stability and bioaccessibility of Que and Myc was also investigated. Spectral analysis suggested that Que and Myc can quench the intrinsic fluorescence of BSA through a static quenching mechanism. Furthermore, Que and Myc were shown to bind to site Ⅰ and site Ⅱ, respectively, with Myc exhibiting a stronger binding affinity to BSA (5.07 × 10⁷ L/mol). Molecular dynamics simulations confirmed the fluorescence spectroscopy results, revealing that the binding was primarily due to interactions between residues Arg208, Ala209, Ala212, and Leu326 with Que, and residues Ala405, Lys544, and Met547 with Myc. Hydrogen bond and hydrophobic interactions were identified as crucial stabilizing factors for these bindings. In addition, the solubility, antioxidant activity, and bioaccessibility of Que and Myc were significantly enhanced when encapsulated with BSA. This study provides both experimental and theoretical insights into developing BSA as a delivery carrier for Que and Myc.

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牛血清白蛋白-槲皮素/杨梅素复合物的相互作用、稳定性和生物可及性：多光谱和分子动力学模拟研究

通过多光谱分析和分子动力学模拟探讨了牛血清白蛋白（BSA）与槲皮素（Que）/杨梅素（Myc）之间的相互作用机制。在此基础上，还研究了 BSA 提高阙和 Myc 的稳定性和生物可及性的潜力。光谱分析表明，Que 和 Myc 可以通过静态淬灭机制淬灭 BSA 的本征荧光。此外，Que 和 Myc 分别与位点Ⅰ和位点Ⅱ结合，其中 Myc 与 BSA 的结合亲和力更强（5.07 × 107 L/mol）。分子动力学模拟证实了荧光光谱的结果，揭示了结合主要是由于 Arg208、Ala209、Ala212 和 Leu326 残基与 Que，以及 Ala405、Lys544 和 Met547 残基与 Myc 之间的相互作用。氢键和疏水相互作用被认为是这些结合的关键稳定因素。此外，用 BSA 包封后，Que 和 Myc 的溶解度、抗氧化活性和生物可及性都显著提高。这项研究为开发 BSA 作为 Que 和 Myc 的递送载体提供了实验和理论上的启示。

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来源期刊

Food Hydrocolloids 工程技术-食品科技

CiteScore

19.90

自引率

14.00%

发文量

871

审稿时长

37 days

期刊介绍： Food Hydrocolloids publishes original and innovative research focused on the characterization, functional properties, and applications of hydrocolloid materials used in food products. These hydrocolloids, defined as polysaccharides and proteins of commercial importance, are added to control aspects such as texture, stability, rheology, and sensory properties. The research's primary emphasis should be on the hydrocolloids themselves, with thorough descriptions of their source, nature, and physicochemical characteristics. Manuscripts are expected to clearly outline specific aims and objectives, include a fundamental discussion of research findings at the molecular level, and address the significance of the results. Studies on hydrocolloids in complex formulations should concentrate on their overall properties and mechanisms of action, while simple formulation development studies may not be considered for publication. The main areas of interest are: -Chemical and physicochemical characterisation Thermal properties including glass transitions and conformational changes- Rheological properties including viscosity, viscoelastic properties and gelation behaviour- The influence on organoleptic properties- Interfacial properties including stabilisation of dispersions, emulsions and foams- Film forming properties with application to edible films and active packaging- Encapsulation and controlled release of active compounds- The influence on health including their role as dietary fibre- Manipulation of hydrocolloid structure and functionality through chemical, biochemical and physical processes- New hydrocolloids and hydrocolloid sources of commercial potential. The Journal also publishes Review articles that provide an overview of the latest developments in topics of specific interest to researchers in this field of activity.