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

doi:10.6023/A1101173

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

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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

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 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 Jun^a,b, Li Zuguang^b, Zou Jianwei^a, Lu Shaoyong^a

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

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.

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基于HPPD 靶标酶的分子对接研究

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

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