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Explore the interaction mechanism between zein and EGCG using multi-spectroscopy and molecular dynamics simulation methods

机译：使用多光谱和分子动力学模拟方法探讨玉米醇塞和EGCG之间的相互作用机制

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摘要

Zein as a kind of carrier material has attracted extensive interest, while the interaction mechanism between zein and nutrients is still elusive. In this work, the binding mechanism of zein with epigallocatechin-3-gallate (EGCG) was investigated via multi-spectroscopy and molecular dynamics (MD) simulation. The quenching of zein by EGCG is mainly static quenching, and the secondary structure of zein is slightly changed after the binding of EGCG to zein. The formation of Zein-EGCG complexes was confirmed by ultraviolet-visible (UV-Vis) spectroscopy, X-ray diffraction (XRD), and scanning electron microscopy (SEM). Molecular dynamics (MD) simulation clarified that the EGCG prefers to bind to the pocket of zein formed by residues Y171, Q174, L176 and L205. Electrostatic and van der Waals interactions played a dominant role for the binding of EGCG to zein, which was consistent with the results by fourier transform infrared spectroscopy (FTIR) and thermodynamic analysis. This study provides new insights into the interaction mechanism between zein and EGCG, which is very important to develop plant protein as tea polyphenol delivery system.
机译：玉米醇素作为一种载体材料引起了广泛的兴趣，而玉米醇蛋白和营养素之间的相互作用机制仍然难以捉摸。在这项工作中，通过多光谱学和分子动力学（MD）模拟研究了用EPigallocateChin-3-gallate（EGCG）的玉米蛋白的结合机制。 EGCG的Zein的猝灭主要是静态猝灭，并且在EGCG与Zein结合后，Zein的二级结构略微改变。通过紫外 - 可见（UV-VI）光谱，X射线衍射（XRD）和扫描电子显微镜（SEM）确认Zein-EGCG复合物的形成。分子动力学（MD）模拟澄清说，EGCG更喜欢与残基Y171，Q174，L176和L205形成的Zein的袋。静电和范德瓦尔斯相互作用对EGCG与Zein的结合发挥了显着作用，这与傅里叶变换红外光谱（FTIR）和热力学分析的结果一致。本研究提供了新的见解，进入玉米醇利和EGCG之间的相互作用机制，这对于开发植物蛋白作为茶多酚递送系统非常重要。

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  • 来源
    《Food Hydrocolloids》 |2021年第11期|106906.1-106906.9|共9页
  • 作者

    Liu Chengzhi; Lv Nan; Ren Gerui; Wu Ruibo; Wang Binju; Cao Zexing; Xie Hujun;

  • 作者单位

    Zhejiang Gongshang Univ Sch Food Sci & Biotechnol Hangzhou 310018 Peoples R China;

    Xiamen Univ State Key Lab Phys Chem Solid Surfaces Coll Chem & Chem Engn Xiamen 360015 Peoples R China|Xiamen Univ Fujian Prov Key Lab Theoret & Computat Chem Coll Chem & Chem Engn Xiamen 360015 Peoples R China;

    Zhejiang Gongshang Univ Sch Food Sci & Biotechnol Hangzhou 310018 Peoples R China;

    Sun Yat Sen Univ Sch Pharmaceut Sci Guangzhou 510006 Peoples R China;

    Xiamen Univ State Key Lab Phys Chem Solid Surfaces Coll Chem & Chem Engn Xiamen 360015 Peoples R China|Xiamen Univ Fujian Prov Key Lab Theoret & Computat Chem Coll Chem & Chem Engn Xiamen 360015 Peoples R China;

    Xiamen Univ State Key Lab Phys Chem Solid Surfaces Coll Chem & Chem Engn Xiamen 360015 Peoples R China|Xiamen Univ Fujian Prov Key Lab Theoret & Computat Chem Coll Chem & Chem Engn Xiamen 360015 Peoples R China;

    Zhejiang Gongshang Univ Sch Food Sci & Biotechnol Hangzhou 310018 Peoples R China;

  • 收录信息 美国《科学引文索引》(SCI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Zein; EGCG; Interaction; Molecular dynamics simulation; Binding mechanism;

    机译：Zein;EGCG;相互作用;分子动力学模拟;结合机制;

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