量子化学计算在天然抗氧化物研究中的应用

Application of quantum chemistry in the study of free radical scavenging activity by natural antioxidants

中文关键词:  量子化学计算  抗氧化物  自由基  作用机制  构效关系

英文关键词:quantum chemistry calculation  antioxidants  free radicals  action mechanism  structure-activity relationship

中文摘要:

      量子化学(quantum chemistry)是应用量子力学的基本原理和方法来研究原子、分子体系中的各种物化现象及其内在规律的一门学科, 因其涉及到原子、分子层面, 可以揭示化学反应本质, 因此非常适合于物质间相互作用机制和原理的研究, 而量子化学计算是实现该研究的具体途径和方法。本文介绍了自由基和天然抗氧化物的种类, 总结了抗氧化物清除自由基的机制; 并介绍了量子化学计算的原理及相应计算方法, 归纳了与清除自由基活性相关的量子化学参数及其表征意义, 展望了今后量子化学计算在抗氧化剂构效关系研究中的发展趋势及前景。

英文摘要:

      Quantum chemistry is a basic science which uses the basic principles and methods of quantum mechanics to study the discipline of various physical and chemical phenomena and their internal law in atomic and molecular systems. Because it involves atomic and molecular levels, it can reveal the nature of chemical reactions, so it is very suitable for the study of the mechanism and principle of interaction between substances, and quantum chemical calculation is the specific way and method to achieve this research. This paper introduced the species of free radicals and natural antioxidants and summarized the mechanism of scavenging free radicals by antioxidants. The principle and method of quantum chemical calculation were introduced, the quantum chemical parameters related to the scavenging free radical activity and their characterization significance were summarized, and the development trend and prospect of quantum chemical computation in the study of antioxidant structure-activity relationship were prospected.