PDF(Pubmed)
Abstract：
Organophosphates constitute a major class of pesticides widely employed in agriculture to manage insect pests. Their toxicity is attributed to their ability to inhibit the functioning of acetylcholinesterase (AChE), an essential enzyme for normal nerve transmission. Organophosphates, especially chlorpyrifos, have been a key component of the integrated pest management (IPM) in onions, effectively controlling onion maggot Delia antiqua, a severe pest of onions. However, the growing concerns over the use of this insecticide on human health and the environment compelled the need for an alternative organophosphate and a potential microbial agent for bioremediation to mitigate organophosphate pesticide pollution. In the present study, chloropyrifos along with five other organophosphate insecticides, phosmet, primiphos-methyl, isofenphos, iodofenphos and tribuphos, were screened against the target protein AChE of D. antiqua using molecular modeling and docking techniques. The results revealed that iodofenphos showed the best interaction, while tribuphos had the lowest interaction with the AChE based on comparative binding energy values. Further, protein-protein interaction analysis conducted using the STRING database and Cytoscap software revealed that AChE is linked with a network of 10 different proteins, suggesting that the function of AChE is disrupted through interaction with insecticides, potentially leading to disruption within the network of associated proteins. Additionally, an in silico study was conducted to predict the binding efficiency of two organophosphate degrading enzymes, organophosphohydrolase (OpdA) from Agrobacterium radiobacter and Trichoderma harzianum paraoxonase 1 like (ThPON1-like) protein from Trichoderma harzianum, with the selected insecticides. The analysis revealed their potential to degrade the pesticides, offering a promising alternative before going for cumbersome onsite remediation.
摘要：
有机磷酸酯是农业中广泛用于管理害虫的主要农药。它们的毒性归因于它们抑制乙酰胆碱酯酶（AChE）功能的能力，正常神经传递所必需的酶.有机磷酸酯,尤其是毒死蜱,已经成为洋葱害虫综合治理(IPM)的关键组成部分，有效地控制了洋葱theDeliaantiqua，一种严重的洋葱害虫。然而,对使用这种杀虫剂对人类健康和环境的日益关注，迫使人们需要一种替代的有机磷酸酯和一种潜在的微生物制剂来进行生物修复，以减轻有机磷酸酯农药的污染。在本研究中,与其他五种有机磷酸酯杀虫剂一起，phosmet,原磷甲基,异芬phos，碘芬磷和属草磷,使用分子建模和对接技术对D.antiqua的靶蛋白AChE进行筛选。结果表明，碘毒芬磷表现出最佳的相互作用，而基于比较结合能值，属草与AChE的相互作用最低。Further,使用STRING数据库和Cytoscap软件进行的蛋白质-蛋白质相互作用分析显示，AChE与10种不同蛋白质的网络相关联，表明AChE的功能通过与杀虫剂的相互作用而被破坏，可能导致相关蛋白质网络内的破坏。此外,进行了一项计算机模拟研究，以预测两种有机磷酸酯降解酶的结合效率，来自土壤杆菌的有机磷酸水解酶（OpdA）和来自哈茨木霉的哈茨木霉对氧磷酶1样（ThPON1样）蛋白，与选定的杀虫剂。分析揭示了它们降解农药的潜力，在进行繁琐的现场补救之前，提供了一个有希望的替代方案。
