化学学报 ›› 2012, Vol. 70 ›› Issue (11): 1309-1314.DOI: 10.6023/A1101173 上一篇    下一篇

研究论文

基于HPPD 靶标酶的分子对接研究

林军a,b, 李祖光b, 邹建卫a, 陆绍永a   

  1. a 浙江大学宁波理工学院 宁波 315104;
    b 浙江工业大学化学工程与材料学院 杭州 310014
  • 收稿日期:2011-01-17 修回日期:2012-01-05 出版日期:2012-06-14 发布日期:2012-03-21
  • 通讯作者: 李祖光 E-mail:lzg@zjut.edu.cn
  • 基金资助:

    浙江省科技厅钱江人才(No. 2010R10044)、浙江省应用化学重中之重学科开放基金资助项目和留学人员科技活动择优资助项目.

Molecular Docking Study Based on Hydroxyphenylpyruvate Dioxygenase as a Target of Herbcides

Lin Juna,b, Li Zuguangb, Zou Jianweia, Lu Shaoyonga   

  1. a Ningbo Institute of Technology, Zhejiang University, Ningbo 315104;
    b College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014
  • Received:2011-01-17 Revised:2012-01-05 Online:2012-06-14 Published:2012-03-21
  • Supported by:

    Project supported by the Ministry of Science and Technology of Zhejiang Province (No. 2010R10044), the Top-Key Discipline of Applied Chemistry and the Sprout Talented Project Program (No. 2011443).

对羟基苯丙酮酸双氧化酶(HPPD)是一类新型化学除草剂的重要靶标酶. 首先研究了底物小分子与HPPD 的对接模型, 分析了不同价态铁离子对对接结果的影响, 并最终确定铁离子是以二价的方式与底物发生作用. 随后, 采用类似方法, 对文献报道的一系列环己二酮类HPPD 抑制剂进行了对接研究, 并得到了对接结合自由能与除草活性之间良好的线性关系, 其相关性系数达到0.916. 这一结果为设计新的HPPD 抑制剂提供一定的理论指导.

关键词: 对羟基丙酮酸双氧化酶, 环己二酮, 分子对接

The hydroxyphenylpyruvate dioxygenase (HPPD) is an important target for developing herbicides. In the present paper, molecular docking of HPPD with the substrate was first studied, the effect of valence state of Fe ion on the docking result was analyzed. The result disclosed that, it was the Fe2+ that interacted with the substrate. Adopting similar procedure, we investigated the docking of HPPD with a series of cyclohexadiones as HPPD inhibitors. It has been shown that there exists an excellent linear relationship between free energy of binding and the experimentally determined herbicidal activity (R=0.916). Such a work may provide a useful guide for designing and screening new more potent HPPD inhibitors.

Key words: p-hydroxyphenylpyruvate dioxygenase, cyclohexanediones, molecular docking