多酚结构特性、相互作用和抗氧化效应（协同、拮抗或加成）间的关系

项目名称： 多酚结构特性、相互作用和抗氧化效应（协同、拮抗或加成）间的关系

项目编号： No.31460394

项目类型： 地区科学基金项目

立项/批准年度： 2015

项目学科： 农业科学

项目作者： 李俶

作者单位： 南昌大学

项目金额： 50万元

中文摘要： 多酚化合物的抗氧化活性备受学界关注。本课题组前期研究发现，菠萝皮中主要多酚间抗氧化性存在协同、拮抗或加成效应，且该效应因体外抗氧化模型和多酚的组合不同而异，其具体原因尚不明晰。本项目拟选择八类多酚中的代表性物质，进行二元组合。通过Hyperchem和Gaussian 03软件进行分子力学优化、分子动力学模拟和构型优化，Schrodinger软件对多酚进行两两对接实验，获得多酚间相互作用模式以及亲和能信息。采用现代仪器分析技术如紫外可见光谱扫描、核磁化学位移扰动及红外光谱等考察多酚间的相互作用；采用5种化学抗氧化模型测定抗氧化性，根据实测值和理论值的差异分析不同组合多酚之间的抗氧化效应，与分子模拟和仪器分析结果进行比对，分析多酚化合物结构特性、相互作用和抗氧化效应（协同、拮抗或加成）之间的关系。该研究为多酚的抗氧化机理的深入研究提供理论参考，对设计、筛选及开发高效的食品抗氧化剂提供理论指导。

中文关键词： 多酚；抗氧化性；相互作用；结构特性；分子模型

英文摘要： The antioxidant capacity of polyphenols has drawn great attention of researchers. Our previous research has found synergistic, additive or antagonistic effects on antioxidant activity of major polyphenols from pineapple peel. These effects varied with antioxidant models and the combination of polyphenols. However, the reason why this phenomenon occurred keeps unknown. Therefore, representatives of eight phenolic families will be selected and paired in this project. Molecular mechanics and conformation optimization and molecular dynamics simulation of phenolic compounds will be performed by employing Hyperchem and Gaussian 03 softwares. Geometry optimized polyphenols were then docked to the optimized chemosensors by the aid of docking software Schrodinger. Then the interaction modes of combination and their relevant binding affinity will be gained. The interaction between polyphenols will also be investigated using kinds of modern instrumental analysis techniques such as Uv-vis spectrophotometry, NMR chemical shift perturbation and Fourier transform infrared spectroscopy. The antioxidant activity of polyphenolic combination will be analyzed using 5 different in vitro antioxidant models, then the differences between theoretical and experimental results will be analyzed to understand the antioxidant effects (synergistic, antagonistic or additive effect) between polyphenols. The antioxidant effect will then be compared with the results from molecular simulation and instrumental analysis techniques to analyze the relationship among structure, interaction and antioxidant effects of polyphenols. This project will provide theoretical reference for better researching the mechanism of antioxidant of polyphenols, and will give instruction for design, selection and development of high efficiency antioxidant food.

英文关键词： polyphenols;antioxidant activity;interaction;structure characteristics;molecular simulation