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论文类型：期刊论文

发表时间：2013-12-01

发表刊物：JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

收录刊物：SCIE、Scopus

卷号：28

期号：6

页面范围：1182-1191

ISSN号：1475-6366

关键字：Cytochrome P450; chlortoluron; homology modelling; molecular docking; molecular dynamics simulation

摘要：Plant cytochrome P450 is a key enzyme responsible for the herbicide resistance but the molecular basis of the mechanism is unclear. To understand this, four typical plant P450s and a widely resistant herbicide chlortoluron were analysed by carrying out homology modelling, molecular docking, molecular dynamics simulations and binding free energy analysis. Our results demonstrate that: (i) the putative hydrophobic residues located in the F-helix and polar residues in I-helix are critical in the herbicide resistance; (ii) the binding mode analysis and binding free energy calculation indicate that the distance between catalytic site of chlortoluron and heme of P450, as well as the binding affinity are key elements affecting the resistance for plants. In conclusion, this work provides a new insight into the interactions of plant P450s with herbicide from a molecular level, offering valuable information for the future design of novel effective herbicides which also escape from the P450 metabolism.