长柄草中两种化合物对小麦害虫禾裂蚜乙酰胆碱酯酶抑制活性的研究。

Plant signaling & behavior Pub Date : 2025-12-01 Epub Date: 2024-12-19 DOI:10.1080/15592324.2024.2444311
Rasmané Guiré, Pousbila Salo, Eliasse Zongo, Mohamed Fawzy Ramadan, Benjamin Kouliga Koama, Roland Nag-Tiero Meda, Fahad Al-Asmari, Muhammad Abdul Rahim
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引用次数: 0

摘要

小麦是世界上消费最广泛的第三大谷物,仅次于玉米和大米。然而,它经常受到小麦蚜虫(Schizaphis graminum)的攻击,对小麦作物造成相当大的损害。乙酰胆碱酯酶在突触胆碱能信号的传递中起着关键作用,已成为害虫防治策略发展的一个有希望的目标。抑制这种酶会导致蚜虫瘫痪甚至死亡。摘要本研究的目的是鉴定出能与禾本科裂蚜(Schizaphis graminum)乙酰胆碱酯酶相互作用并抑制其活性的长柄棘草(S. longepedunculata)中的活性化合物。此外,计算机模拟了这些化合物与关键蛋白的相互作用。首先,根据特定参考来源的GC-MS数据,选择长柄参的次生代谢物。随后,根据对接分数对化合物进行虚拟筛选,以确定具有抑制特性的化合物。对得分最高的化合物进行了50 ns轨迹的分子动力学模拟。随后进行MMGBSA自由能计算。结果表明,8种化合物表现出抑制作用,其中4种化合物(阿希米啶、白杨苷、红景天苷和法罗罗)对蛋白质的稳定作用优于其他化合物。在自由能方面,通过MMGBSA和分子模拟,观察到针叶胺和populin与乙酰胆碱酯酶的氨基酸形成坚固稳定的氢键。本研究旨在鉴定并验证针脒和populin对乙酰胆碱酯酶的潜在抑制活性,以期开发有效的杀虫剂和独特的治疗策略。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
The inhibitory activities of two compounds from Securidaca longepedunculata Fresen on the acetylcholinesterase from wheat pest Schizaphis graminum Rondani: in silico analysis.

Wheat is the third most widely consumed cereal in the world, after maize and rice. However, it is regularly attacked by the wheat aphid (Schizaphis graminum), causing considerable damage to wheat crops. The acetylcholinesterase enzyme, which plays a key role in the transmission of the synaptic cholinergic signal, has emerged as a promising target for the development of pest control strategies. Inhibition of this enzyme leads to the paralysis or even death of the aphid. The objective of this study is to identify the bioactive compounds in Securidaca longepedunculata (S. longepedunculata) that are capable of interacting with acetylcholinesterase from Schizaphis graminum and inhibiting its activity. Furthermore, a computer simulation of these compounds in interaction with the key protein was conducted. First, the secondary metabolites of S. longepedunculata were selected on the basis of GC-MS data available from specific reference sources. Subsequently, the compounds were subjected to virtual screening based on their docking scores in order to identify those with inhibitory properties. The compounds with the highest scores were subjected to molecular dynamics simulation over a 50 ns trajectory. Subsequently, MMGBSA free energy calculations were conducted. The results demonstrated that eight compounds exhibited inhibitory properties, four of which (echimidine, populin, salidroside, and farrerol) demonstrated superior stabilizing effects on proteins compared to the remaining compounds. In terms of free energy by MMGBSA and molecular simulation, it was observed that echimidine and populin formed robust and stable hydrogen bonds with the amino acids of the acetylcholinesterase enzyme. This study identifies and attempts to validate the potential inhibitory activities of echimidine and populin against acetylcholinesterase, with a view to developing potent insecticides and unique treatment strategies.

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