Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (24): 2444-2446. Previous Articles     Next Articles

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
  • 收稿日期:2004-03-22 修回日期:2004-07-04 出版日期:2004-12-28 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 Online:2004-12-28 Published:2014-02-17

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