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.%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.
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