Guiré Rasmané, Salo Pousbila, Zongo Eliasse, Ramadan Mohamed Fawzy, Koama Benjamin Kouliga, Meda Roland Nag-Tiero, Al-Asmari Fahad, Rahim Muhammad Abdul
Laboratory of Research and Teaching in Animal Health and Biotechnology, Universite Nazi Boni, Bobo-Dioulasso, Burkina Faso.
Department of Clinical Nutrition, Faculty of Applied Medical Sciences, Umm Al-Qura University, Makkah, Saudi Arabia.
Plant Signal Behav. 2025 Dec;20(1):2444311. doi: 10.1080/15592324.2024.2444311. Epub 2024 Dec 19.
Wheat is the third most widely consumed cereal in the world, after maize and rice. However, it is regularly attacked by the wheat aphid (), 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 that are capable of interacting with acetylcholinesterase from and inhibiting its activity. Furthermore, a computer simulation of these compounds in interaction with the key protein was conducted. First, the secondary metabolites of 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.
小麦是世界上消费量第三大的谷物，仅次于玉米和水稻。然而，它经常受到麦蚜的侵袭，给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传递中起关键作用，已成为害虫防治策略开发的一个有前景的靶点。抑制这种酶会导致蚜虫麻痹甚至死亡。本研究的目的是鉴定[具体植物名称]中能够与[具体蚜虫名称]的乙酰胆碱酯酶相互作用并抑制其活性的生物活性化合物。此外，还对这些化合物与关键蛋白的相互作用进行了计算机模拟。首先，根据特定参考来源的气相色谱 - 质谱数据选择[具体植物名称]的次生代谢产物。随后，根据化合物的对接分数进行虚拟筛选，以鉴定具有抑制特性的化合物。对接分数最高的化合物在50纳秒的轨迹上进行分子动力学模拟。随后，进行MMGBSA自由能计算。结果表明，有8种化合物具有抑制特性，其中4种（埃奇米定、白杨素、红景天苷和杜鹃醇）与其余化合物相比，对蛋白质表现出更好的稳定作用。从MMGBSA自由能和分子模拟来看，观察到埃奇米定和白杨素与乙酰胆碱酯酶的氨基酸形成了牢固而稳定的氢键。本研究鉴定并试图验证埃奇米定和白杨素对乙酰胆碱酯酶的潜在抑制活性，以期开发出高效杀虫剂和独特的治疗策略。
