NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2015, Vol. 27 ›› Issue (Suppl): 43-46.doi: 10.16333/j.1001-6880.2015.S.012

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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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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

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