Mechanism of metamifop inhibition of the carboxyltransferase domain of acetyl-coenzyme A carboxylase in Echinochloa crus-galli.
Mechanism of metamifop inhibition of the carboxyltransferase domain of acetyl-coenzyme A carboxylase in Echinochloa crus-galli.
复制标题
DOI：
10.1038/srep34066
复制
发表时间：
2016-09-26
影响因子：
4.6
通讯作者：
Li J
中科院分区：
文献类型：
--
作者：
Xia X;Tang W;He S;Kang J;Ma H;Li J
乙酰辅酶 A 羧化酶 (ACCase) 在脂肪酸代谢中发挥着至关重要的作用，是除草剂发现的一个有吸引力的目标。恶唑酰草胺是一种新型ACCase抑制性除草剂，可用于防治稻田敏感杂草。本研究探讨了恶唑酰草酯对稗草叶绿体、ACCase活性和羧基转移酶（CT）结构域基因表达的影响。结果表明，恶唑酰草酯与鸡鸡中 ACCase 的 CT 结构域存在相互作用。通过同源建模、分子对接和分子动力学（MD）模拟，研究了与恶唑酰草胺复合物中的鸡 E. crus-galli ACCase 的 CT 结构域的三维结构。与其他 ACCase 抑制剂相比，Metamifop 具有不同的抑制 CT 结构域的机制，因为它与 CT 结构域活性位点的不同区域相互作用。恶唑酰恶唑环中氮的质子化在恶唑酰草胺与CT结构域之间的相互作用中起着至关重要的作用。恶唑酰草胺的结合模式为阐明ACCase除草剂靶标抗性和交叉抗性的分子机制以及ACCase抑制剂的设计和优化奠定了基础。
Acetyl-coenzyme A carboxylase (ACCase) plays crucial roles in fatty acid metabolism and is an attractive target for herbicide discovery. Metamifop is a novel ACCase-inhibiting herbicide that can be applied to control sensitive weeds in paddy fields. In this study, the effects of metamifop on the chloroplasts, ACCase activity and carboxyltransferase (CT) domain gene expression in Echinochloa crus-galli were investigated. The results showed that metamifop interacted with the CT domain of ACCase in E. crus-galli. The three-dimensional structure of the CT domain of E. crus-galli ACCase in complex with metamifop was examined by homology modelling, molecular docking and molecular dynamics (MD) simulations. Metamifop has a different mechanism of inhibiting the CT domain compared with other ACCase inhibitors as it interacted with a different region in the active site of the CT domain. The protonation of nitrogen in the oxazole ring of metamifop plays a crucial role in the interaction between metamifop and the CT domain. The binding mode of metamifop provides a foundation for elucidating the molecular mechanism of target resistance and cross-resistance among ACCase herbicides, and for designing and optimizing ACCase inhibitors.
登录
查看更多内容
影响因子：
4
作者：
Bondada, BR;Syvertsen, JP
通讯作者：
Syvertsen, JP
影响因子：
3
作者：
Gohlke, H;Case, DA
通讯作者：
Case, DA
影响因子：
4.4
作者：
JORGENSEN, WL;CHANDRASEKHAR, J;KLEIN, ML
通讯作者：
KLEIN, ML
影响因子：
3
作者：
Pettersen, EF;Goddard, TD;Ferrin, TE
通讯作者：
Ferrin, TE
影响因子：
4.8
作者：
Jelenska, J;Sirikhachornkit, A;Gornicki, P
通讯作者：
Gornicki, P