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Acta Chimica Sinica >

2012 , Vol. 70 >Issue 11: 1309 - 1314

DOI: https://doi.org/10.6023/A1101173

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

  • Lin Jun ,
  • Li Zuguang ,
  • Zou Jianwei ,
  • Lu Shaoyong
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  • a Ningbo Institute of Technology, Zhejiang University, Ningbo 315104;
    b College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014

Received date: 2011-01-17

  Revised date: 2012-01-05

  Online 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).

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Abstract

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

Cite this article

Lin Jun , Li Zuguang , Zou Jianwei , Lu Shaoyong . Molecular Docking Study Based on Hydroxyphenylpyruvate Dioxygenase as a Target of Herbcides[J]. Acta Chimica Sinica, 2012 , 70(11) : 1309 -1314 . DOI: 10.6023/A1101173

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