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化学学报
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化学学报 ›› 2004, Vol. 62 ›› Issue (24): 2444-2446. 上一篇    下一篇

研究简报

丝组二肽对DNA切割作用的QM-MM研究

钟儒刚1,2, 赵丽娇2, 赵玉芬1   

  1. 1. 清华大学生命科学与工程研究院化学系, 教育部生命有机磷化学重点实验室, 北京, 100084;
    2. 北京工业大学生命科学与生物工程学院, 北京, 100022
  • 投稿日期:2004-03-22 修回日期:2004-07-04 发布日期:2014-02-17
  • 通讯作者: 钟儒刚,E-mail:lifesci@bjut.edu.cn E-mail:lifesci@bjut.edu.cn
  • 基金资助:
    国家自然科学基金(No.20175026)资助项目.

A QM-MM Study on DNA Cleavage by Seryl-Histidine Dipeptide

ZHONG Ru-Gang1,2, ZHAO Li-Jiao2, ZHAO Yu-Fen1   

  1. 1. Key Laboratory for Bioorganic Phosphorus Chemistry of Education Ministry, Department of Chemistry, School of Life Science and Engineering, Tsinghua University, Beijing 100084;
    2. College of Life Science and Biological Engineering, Beijing University of Technology, Beijing 100022
  • Received:2004-03-22 Revised:2004-07-04 Published:2014-02-17

PDF

303

被引次数

15

运用QM-MM方法对丝组二肽切割DNA作用的机理进行了研究.通过计算得到了丝组二肽与DNA形成多氢键作用的有效分子识别模型及相关分子结构参数,从理论上解释了丝组二肽与DNA通过形成五配位磷中间体而使磷酸二酯键发生水解,从而使得DNA被切断的作用机理.

关键词: 丝组二肽, DNA, 切割作用机理, QMMM, 五配位磷

A QM-MM calculation was carried out to study the mechanism of DNA cleavage by the dipeptide seryl-histidine (SH). The effective molecular recognition between SH and DNA through multi-hydrogen-bonds was obtained, as well as the corresponding structural parameters. The results could be used to explain the mechanism of DNA cleavage by SH, which supposed that the formation of penta-coordinate phosphorus intermediate caused the phosphodiester bond hydrolysis.

Key words: seryl-histidine dipeptide, DNA, cleavage mechanism, QM-MM, penta-coordinate phosphorus