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 Fe 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.
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