Mechanism of the plant cytochrome P450 for herbicide resistance: a modelling study
| Autor: | Yan Li, Hong Zhang, Xiuxiu Li, Huibin Yang, Zhuo Kang, Yonghua Wang, Mengmeng Liu, Yupeng Fang, Qinfan Li |
|---|---|
| Rok vydání: | 2012 |
| Předmět: |
Models
Molecular chemistry.chemical_compound Molecular dynamics Molecular level Cytochrome P-450 Enzyme System Drug Discovery Botany Herbicide resistance Heme Pharmacology chemistry.chemical_classification Molecular Structure biology Mechanism (biology) Phenylurea Compounds Cytochrome P450 General Medicine Plants Enzyme chemistry Chlortoluron Biocatalysis Biophysics biology.protein Thermodynamics Herbicide Resistance |
| Zdroj: | Journal of Enzyme Inhibition and Medicinal Chemistry. 28:1182-1191 |
| ISSN: | 1475-6374 1475-6366 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|