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| 基于HPPD靶标酶的分子对接研究 | |
| 引用本文： | 林军,李祖光,邹建卫,陆绍永. 基于HPPD靶标酶的分子对接研究[J]. 化学学报, 2012, 70(11): 80-85 |
| 作者姓名： | 林军 李祖光 邹建卫 陆绍永 |
| 作者单位： | 1. 浙江大学宁波理工学院,宁波315104 浙江工业大学化学工程与材料学院,杭州310014 2. 浙江工业大学化学工程与材料学院,杭州,310014 3. 浙江大学宁波理工学院,宁波,315104 |
| 基金项目： | 浙江省科技厅钱江人才，浙江省应用化学重中之重学科开放基金，留学人员科技活动择优资助项目 |
| 摘 要： | 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 |
Molecular Docking Study Based on Hydroxyphenylpyruvate Dioxy- genase as a Target of Herbcides |
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| Affiliation: | 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) |
| Abstract: | The hydroxyphenylpyruvate dioxygenase(HPPD) is an important target for developing herbi-cides.In the present paper,molecular docking of HPPD with the substrate was first studied,the effect of va-lence state of Fe ion on the docking result was analyzed.The result disclosed that,it was the Fe2+ that in-teracted 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. |
| Keywords: | p-hydroxyphenylpyruvate dioxygenase cyclohexanediones molecular docking |
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