| 反枝苋乙酰乳酸合成酶与烟嘧磺隆分子结合模式分析及抗性位点预测 |
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投稿时间：2018-10-11
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| 引用本文：杨冬臣,霍静倩,张哲,等.反枝苋乙酰乳酸合成酶与烟嘧磺隆分子结合模式分析及抗性位点预测[J].农药学学报,2019,21(1):26-34. |
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| 基金项目:国家自然科学基金（31471786） |
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| 中文摘要:为研究反枝苋对乙酰乳酸合成酶（ALS）抑制剂的抗性机制，本研究根据反枝苋的ALS氨基酸序列，利用同源模建的方法构建了其三维结构，并采用分子对接和分子动力学模拟的方法预测了反枝苋ALS与烟嘧磺隆分子的结合模式。根据结合模式对已报道的Pro 197和Trp 574等位点突变产生抗性的原因进行了分析。结果发现：Pro 197和Trp 574等位点的残基与烟嘧磺隆分子之间存在重要的疏水作用和π-π作用等其他相互作用，或该位点的残基具有特殊结构影响着通道形状。分析表明，ALS与烟嘧磺隆之间的氢键、疏水作用等非共价相互作用以及通道形状的改变都有可能影响二者结合稳定性，从而使杂草产生抗性。基于此结论，本研究预测Val 196、Met 200、Phe 206和Lys 256突变同样可能使杂草对ALS抑制剂敏感度发生变化。本研究利用计算机模拟技术分析了ALS抗性机制，为反抗性除草剂的分子设计提供了指导。 |
| 中文关键词:反枝苋 乙酰乳酸合成酶 烟嘧磺隆 靶标抗性 同源模建 分子动力学 |
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| Binding modes of acetolactate synthase with nicosulfuron in Amaranthus retroflexus L. and potential resistance sites prediction |
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| Abstract:In order to study the resistance mechanism of Amaranthus retroflexus L. to acetolactate synthase (ALS) inhibitor, homologous modeling was conducted to construct the three-dimensional structure of ALS based on its amino acid sequence of Amaranthus retroflexus L.. Molecular docking and molecular dynamics simulations were used to predict the binding mode between the ALS of Amaranthus retroflexus L. and nicosulfuron. Based on the binding mode, analysis of the resistance reason at the reported mutations of Pro 197, Trp 574 and other sites indicated the existence of important hydrophobic interactions, π-π interactions and other interactions between the residues of the above site and nicosulfuron, or special structures of the residues that affected the channel shape. Analysis shows that non-covalent interactions between the ALS and nicosulfuron, such as hydrogen bonding and hydrophobic interactions, and changes in the channels shape might affect the binding stability and cause the weeds resistance. These results predicted that the mutations at Val 196, Met 200, Phe 206 and Lys 256 might also change the sensitivity of weeds to ALS inhibitors. In this study, the ALS resistance mechanism was analyzed using computer simulation techniques, and the results provided a reference for the design of anti-resistant herbicides. |
| Key words:Amaranthus retroflexus L. acetolactate synthase nicosulfuron target resistance homologous modeling molecular dynamics |
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