天然产物研究与开发 ›› 2015, Vol. 27 ›› Issue (Suppl): 43-46.doi: 10.16333/j.1001-6880.2015.S.012

• 研究论文 • 上一篇    下一篇

气相色谱质谱和分子对接分析预测刺槐花挥发油中的抗埃博拉病毒成分

王海阳1，初婷婷2*，杨义2，田晶1   

  1. 1 大连工业大学生物工程学院；2大连工业大学轻工与化学工程学院，大连 116034
  • 出版日期:2015-12-01 发布日期:2016-01-12

Analysis and Prediction of Components with Anti-Ebola virus Activity in the Essential Oil from the Flowers of Robinia pseudoacacia L. by GC-MS and Molecular Docking

WANG Hai-yang1,CHU Ting-ting2*, YANG Yi2, TIAN Jing1   

  1. 1 School of Biological Engineering,Dalian Polytechnic University;2 School of Light Industry and Chemical Engineering,Dalian Polytechnic University,Dalian 116034,China
  • Online:2015-12-01 Published:2016-01-12

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摘要： 本研究建立了一种基于气相色谱质谱和分子对接技术，从刺槐花挥发油中鉴定和预测埃博拉病毒抑制剂的方法。通过水蒸气蒸馏法从500 g新鲜的刺槐花中提取得到42 mg挥发油，采用GC-MS方法鉴定了其中的15个化学成分，其中，主要成分为2，7，10-三甲基十一烷14.67%，其次4，7-二甲基十一烷13.89%，再次正十六烷11.60%。通过分子对接技术，采用Autodock软件对鉴定的化合物的抗埃博拉病毒活性逐一评价，最终发现了1个具有潜在埃博拉病毒抑制活性的化合物，3,5-二叔丁基苯酚其对接能量为4.10 kJ/mol。

关键词: 气象色谱质谱, 分子对接, 挥发油, 埃博拉病毒

Abstract: A strategy based on GC-MS coupled with molecular docking was established for identification,and prediction of Ebola virus inhibitors in the essential oil from the flowers of Robinia pseudoacacia L.42mg essential oil was obtained from 500 g fresh flowers by hydrodistillation.After GC-MS analysis,fifteen compounds were identified.The results indicated that the major compounds in the essential oil were 2,7,10-Trimethyl-dodecane (14.67%),4,7-Dimethyl-undecane (13.89%), Hexadecane (11.60%).The identified compounds were docked with the target of Ebola Virus using the Autodock software individually.One compound exhibited the potential anti-Ebola virus activity,3,5-Di-tert-butyl-phenol with the binding energy of 4.10 kJ/mol.

Key words: GC-MS, Molecular docking, essential oil, Ebola virus

中图分类号: 

Q946.91

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