QUANTUM CHEMISTRY CALCULATION STUDIES ON CHINONIN

Zhang Hongyu; Wang Fuyuan; Li Ming; Yan Dayu; Zhang Zhiyi

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QUANTUM CHEMISTRY CALCULATION STUDIES ON CHINONIN

更新时间：2023-04-23

- QUANTUM CHEMISTRY CALCULATION STUDIES ON CHINONIN
- Journal of Radiation Research and Radiation Processing Vol. 15, Issue 3, Pages: 139-142(1997)
- 作者机构：
  
  1.中国科学院生物物理研究所　北京　100101
  1.深圳银湖南方制药厂三九药业医药研究院生化室　深圳　518029
  2.中国科学技术大学研究生院化学部　北京　100039
- 作者简介：
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Zhang Hongyu, Wang Fuyuan, Li Ming, et al. QUANTUM CHEMISTRY CALCULATION STUDIES ON CHINONIN. [J]. Journal of Radiation Research and Radiation Processing 15(3):139-142(1997)
DOI：

Zhang Hongyu, Wang Fuyuan, Li Ming, et al. QUANTUM CHEMISTRY CALCULATION STUDIES ON CHINONIN. [J]. Journal of Radiation Research and Radiation Processing 15(3):139-142(1997) DOI：

摘要

用MNDO方法计算了知母宁的键长、电荷分布、HOMO和LUMO组成等参数，从理论上阐明了其清除自由基作用的分子结构基础，为深入研究其药理作用机制及进行结构修饰提供了理论依据。

Abstract

In this paper,MNDO method is employed to calculate bond lengths, electron distribution and coefficients of HOMO and LUMO,etc. of chinonin. Themolecular structural foundation of its scavenging ability on free radicals is eluciated theoretically, and theoretical basis is provided to understand its pharmacological mechanism and to modify its structure.

关键词

知母宁MNDO计算抗氧化剂

Keywords

ChinoninMNDO calculationAntioxidant

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