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首页> 外文期刊>Journal of Agricultural and Food Chemistry >Binding Difference of Fipronil with GABAARs in Fruitfly and Zebrafish: Insights from Homology Modeling, Docking, and Molecular Dynamics Simulation Studies
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Binding Difference of Fipronil with GABAARs in Fruitfly and Zebrafish: Insights from Homology Modeling, Docking, and Molecular Dynamics Simulation Studies

机译：Fipronil与果蝇和斑马鱼中GABAAR的结合差异：同源性建模，对接和分子动力学模拟研究的真知灼见

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摘要

Fipronil, which targets GABA_A receptors (GABA_ARs), is the first phenylpyrazole insecticide widely used in crop protection and public hygiene. However, its high toxicity on fishes greatly limited its applications. In the present study, a series of computational methods including homology modeling, docking, and molecular dynamics simulation studies were integrated to explore the binding difference of fipronil with GABA_ARs from fruitfly and zebrafish systems. It was found that, in the zebrafish system, the H-bond between 6'Thr and fipronil exerted key effects on the recognition of fipronil, which was absent in the fruitfly system. On the other hand, in the fruitfly system, strong electrostatic interaction between 2'Ala and fipronil was favorable to the binding of fipronil but detrimental to the binding in the zebrafish system. These findings marked the binding difference of fipronil with different GABA_ARs, which might be helpful in designing selective insecticides against pests instead of fishes.
机译：靶向GABA_A受体（GABA_ARs）的Fipronil是第一种广泛用于作物保护和公共卫生的苯基吡唑杀虫剂。但是，其对鱼类的高毒性极大地限制了其应用。在本研究中，整合了包括同源性建模，对接和分子动力学模拟研究在内的一系列计算方法，以探讨氟虫腈与果蝇和斑马鱼系统中GABA_ARs的结合差异。发现在斑马鱼系统中，6'Thr和氟虫腈之间的氢键对氟虫腈的识别起关键作用，而果蝇系统中则没有。另一方面，在果蝇系统中，2'Ala和氟虫腈之间的强静电相互作用有利于氟虫腈的结合，但不利于斑马鱼系统中的结合。这些发现标志着氟虫腈与不同GABA_ARs的结合差异，这可能有助于设计针对害虫而非鱼类的选择性杀虫剂。

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