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基于分子对接虚拟筛选发现环境友好型松材线虫AchE抑制剂

Discovery of Environmentally Friendly Acetylcholinesterase Inhibitors for Bursaphelenchus xylophilus via Molecular Docking-Based Virtual Screening

Environment and Resource / 2025,7(1): 63-83 / 2025-07-11 31 19

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• Authors: 段兴明¹² 杨鑫¹ 王舒洋¹ 黄夏¹ 龚云峰¹ 韩茜¹ 邢博冉¹
• Information:

  1．重庆科技大学化学化工学院，重庆；
  2．重庆科技大学石油与天然气工程学院，重庆

• Keywords:
  Acetylcholinesterase (AChE); Homology modeling; Molecular docking; Pharmacophore model; Virtual screening
  乙酰胆碱酯酶（AchE）; 同源建模; 分子对接; 药效团模型; 虚拟筛选
• Abstract: Current control methods for pine wilt disease, caused by Bursaphelenchus xylophilus, suffer from drawbacks such as slow action, poor target specificity, and chemical residues. In this study, we targeted the acetylcholinesterase (AChE) of B. xylophilus and employed virtual screening techniques, including pharmacophore modeling, molecular docking, docking score threshold filtering, and scoring-based screening, to identify potential inhibitor candidates such as magnolol, rosolic acid, oleanolic acid, and betulinic acid. Subsequent manual screening was conducted to select the most feasible drug molecules for further investigation. Additionally, experimental assays and computational predictions were performed to evaluate the insecticidal efficacy and environmental toxicity of these compounds, aiming to develop eco-friendly AChE inhibitors for *B. xylophilus* control. 目前现有的松材线虫病防治手段中，存在生效较慢、靶向不明确、药物残留等问题，本文以松材线虫的AchE为研究靶点，利用药效团模型、分子对接、对接分数阈值筛选、打分筛选的虚拟筛选方法获得厚朴酚、玫红酸、齐墩果酸、白桦脂酸等候选药物分子，再通过人工目筛获得能切实可行进行研究的药物分子，此外设计实验与试验以及相关软件预测，探究药物分子的灭虫性能与环境毒理性质，为开发环境友好型松材线虫AchE抑制剂。
• DOI: https://doi.org/10.35534/er.0701006
• Cite: 段兴明，杨鑫，王舒洋，等．基于分子对接虚拟筛选发现环境友好型松材线虫AchE抑制剂［J］．环境与资源，2025，7（1）：63-83．