高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

GSH对两种谷胱甘肽过氧化物酶模拟物活性影响的研究

郑清川1, 吕绍武2, 赵勇山1, 牟颖2, 罗贵民2, 孙家锺1   

    1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室,
    2. 分子酶学工程教育部重点实验室, 长春 130023
  • 收稿日期:2008-09-19 修回日期:1900-01-01 出版日期:2008-12-10 发布日期:2008-12-10
  • 通讯作者: 孙家锺

Effects of GSH on the Activity of Two Glutathione Peroxidase Mimics

ZHENG Qing-Chuan1, LÜ Shao-Wu2, ZHAO Yong-Shan1, MU Ying2, LUO Gui-Min2, SUN Chia-Chung1*   

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Changchun 130023, China;
    2. Key Laboratory for Molecular Enzymology and Engineering of the Ministry of Education, Jilin University, Changchun 130021, China
  • Received:2008-09-19 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
  • Contact: SUN Chia-Chung

PDF (PC)

被引次数

18

摘要： 设计并合成了谷胱甘肽过氧化物酶(GPX)模拟物6A,6A’-二苯胺-6B,6B’-二硒桥联-β-环糊精(6-AnSeCD). 采用双酶偶联法测定GPX的活力结果显示, 6A,6A’-二环己胺-6B,6B’-二硒桥联-β-环糊精(6-CySeCD)催化谷胱甘肽还原H2O2和枯烯H2O2的活力均比6-AnSeCD的高. 为了进一步考察6-CySeCD和6-AnSeCD与GSH之间的相互作用, 进行了分子动力学(MD)模拟和分子对接研究. 结果表明, 与GSH的结合使GPX模拟物的构象发生变化, 这种改变可能是影响桥连GPX模拟物催化活性的关键因素.

关键词: 谷胱甘肽过氧化物酶, 模拟物, 分子动力学模拟, 分子对接

Abstract: 6A,6A’-dianilino-6B,6B’-diselenide-bis-β-cyclodextrin(6-AnSeCD) was designed and synthesized to imitate the antioxidant enzyme glutathione peroxidase(GPX). The GPX activities of 6-AnSeCD and 6A,6A’-dicyclohexylamine-6B,6B’-diselenide-bis-β-cyclodextrin(6-CySeCD) were assessed in classical coupled reductase assay. 6-CySeCD exhibits better GPX activity than 6-AnSeCD in the reduction of H2O2 and cumenyl hydroperoxide by glutathione, respectively. And then, with the molecular dynamics(MD) simulations, the interaction between GPX mimics(6-CySeCD and 6-AnySeCD) and GSH were investigated. The MD results show great differences in the conformation and bond lengths between the each GPX mimics and the its substrate-enzyme complex, which demonstrate the possibility that such change might be the key factor for the bridge GPX mimics’ catalysis.

Key words: Glutathione peroxidase, Mimic, Molecular dynamics simulation, Docking

中图分类号: 

TrendMD: