物理化学学报 >> 1999, Vol. 15 >> Issue (09): 834-837.doi: 10.3866/PKU.WHXB19990912

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取代脱氧脲苷的量子化学计算及分子对接

孙命, 李维忠, 郁铭, 王瑾玲, 缪方明, I Basnak, T A Hamor, R T Walker   

  1. 天津师范大学晶体化学研究所，天津 300074|北京大学物理化学研究所，北京 100871|School of Chemistry,University of Birmingham,Birmingham B15 2TT UK
  • 收稿日期:1998-10-23 修回日期:1999-02-02 发布日期:1999-09-15
  • 通讯作者:

A Quantum and Docking Study of Substituted Deoxyurdines

Sun Ming, Li Wei-Zhong, Yu Ming, Wang Jin-Ling, Miao Fang-Ming, I  Basnak, T  A Hamor, R  T Walker   

  1. Institute of Chemical Crystallography,Tianjin Normal University Tianjin 300074|Institute of Physical Chemistry,Peking University,Beijing 100871|School of Chemistry,University of Birmingham,Birmingham B15 2TT UK
  • Received:1998-10-23 Revised:1999-02-02 Published:1999-09-15
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关键词: 量子化学计算, 分子对象, 脲苷, 抑制剂, 胸苷激酶, 药物合理设计

Abstract:

5- substituted-6-aza-2'-deoxyuridines are inhibitors of herps simplex virius type-1-thymidine kinase (HSV-1 TK). In this paper, the semiempirical self-consistent field PM3 calculations have been undertaken for two typical HSV-1 TK inhibitors: compound (I) and (II)(to see Fig.1). Their active sites have been discussed on the basis of studies of electronic structure and correlative analysis. The molecular docking between the two inhibitors and HSV-1 TK active center has also been carried out. It is found that the major binding forces between the two inhibitors and enzyme arise from hydrogen bonding interactions and lipophilic stacking interactions. The result may be used for rational molecular design of new and more potent HSV-1 TK inhibitors.

Key words: Quantum chemistry calculation, Dock, Uridine, Inhibitor, HSV-1 TK, Rational molecular design