小菜蛾GluClR同源模建及与阿维菌素类化合物的对接

Homology Modeling of Glutamate-Gated Chloride Channel Receptor of Plutella Xylostella and Docking with Avermectins

阿维菌素类生物杀虫剂作用于谷氨酸门控氯离子通道受体(Glu Cl R),该受体是杀虫剂的重要作用标靶之一,对其深入研究,可以开发新型杀虫剂。为研究阿维菌素类杀虫剂的作用机理,开发更高效、安全的阿维菌素衍生物。本研究以实验解析得到的秀丽隐杆线虫(Caenorhabditis elegans)Glu Cl三维结构为模板(PDB:3RHW),同源模建了小菜蛾(Plutella xylostella)Glu Cl受体三维结构,将模建的小菜蛾Glu Cl受体分别与阿维菌素(AVM)、伊维菌素(IVM)及埃玛菌素(EMA)进行分子对接。结果表明,这三个化合物对接模式相近,主要是糖环部分嵌入受体M1与M2亚基之间,埃玛菌素与小菜蛾Glu Cl受体对接打分明显优于伊维菌素和阿维菌素。本研究结果对阿维菌素的进一步衍生化具有理论指导意义。

Glutamate-gated chloride ion channel receptor（GluClR）is one important target of insecticides.Avermectins are widely used as bio-pesticides in the world due to its high efficacy,low toxicity and high selectivity.To explore the action mechanism of avermectins and develop more effective avermectin derivatives,the model of the glutamate-gated chloride ion channel of Plutella xylostella was built by homology modeling with the 3D structure of Caenorhabditis elegans＇s glutamate-gated chloride ion channel as a template.Then it was docked with avermectin,ivermectin and emamectin respectively.The results indicated that the docking modes of avermactins were similar and the sugar ring inserted the M1 and M2 subunits of Plutella xylostella GluClR,meanwhile,the docking score of emamectin was higher than that of evermectin and avermectin.These studies provided theoretical guidance for further derivatization of avermectin.