Acta Chimica Sinica ›› 2012, Vol. 70 ›› Issue (11): 1309-1314.DOI: 10.6023/A1101173 Previous Articles     Next Articles

Full Papers

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
  • 投稿日期:2011-01-17 修回日期:2012-01-05 发布日期:2012-03-21
  • 通讯作者: 李祖光
  • 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 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).

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