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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PEAMT抑制剂

Based on the Virtual Screening of Molecular Docking, an Environmentally Friendly PEAMT Inhibitor was Found in Pine Wood Nematodes

Environment and Resource / 2024,6(4): 83-109 / 2024-12-24 227 199

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• Authors: 段兴明¹² 王鑫叶¹ 杨鑫¹ 王舒洋² 黄夏¹ 韩妮娜³
• Information:

  1．重庆科技大学化学化工学院，重庆；
  2．重庆智油数岩科技有限公司，重庆；
  3．西南林业大学生物与食品工程学院，昆明

• Keywords:
  Phosphoethanolamine Methyltransferase (PEAMT); Molecular Docking; Virtual screening; Environmental impact
  PEAMT; 分子对接; 虚拟筛选; 环境影响
• Abstract: Objective: Bursaphelenchus xylophilus disease is a very destructive nematode disease in the forestry field, and its rapid spread and wide distribution pose a serious threat to forestry ecology. In view of the key role of phosphoethanolamine methyltransferase (PEAMASE) in the growth and development of pine wood nematodes, this study used computer-aided drug design technology to screen out potential small molecules of PEAMT enzyme inhibitors using PEAMT enzyme as the target, predicted the toxicity of small drug molecules through T.E.S.T. software, clarified its targeting, and developed an environmentally friendly inhibitor of PEAMT inhibitors to inhibit pine wood nematodes. 松材线虫病是林业领域中的一种极具破坏性的线虫病害，其快速传播和广泛分布对林业生态构成严重威胁。鉴于磷酸乙醇胺甲基转移酶（PEAM酶）在松材线虫生长与发育中的关键作用，本研究利用计算机辅助药物设计技术，以PEAMT酶为靶点，筛选出潜在的PEAMT酶抑制剂药物小分子，通过T.E.S.T.软件预测药物小分子的毒性，明确其靶向性，开发出环境友好型抑制松材线虫PEAMT抑制剂。
• DOI: https://doi.org/10.35534/er.0604009
• Cite: 段兴明，王鑫叶，杨鑫，等．基于分子对接虚拟筛选发现环境友好型松材线虫PEAMT抑制剂［J］．环境与资源，2024，6（4）：83-109．