Antitumor compound identification from Zanthoxylum bungeanum essential oil based on composition-activity relationship

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• 作者：Zi-dan Li (1)
  Sheng-nan Han (1)
  Jian-lan Jiang (1)
  Xiao-hang Zhang (1)
  Yan Li (1)
  Hao Chen (1)
  Ying-jin Yuan (1)
  
• 关键词：Zanthoxylum bungeanum essential oil ; HeLa cell ; Composition ; activity relationship model ; Active compound identification
• 刊名：Chemical Research in Chinese Universities
• 出版年：2013
• 出版时间：December 2013
• 年：2013
• 卷：29
• 期：6
• 页码：1068-1071
• 全文大小：523 KB
• 作者单位：Zi-dan Li (1)
  Sheng-nan Han (1)
  Jian-lan Jiang (1)
  Xiao-hang Zhang (1)
  Yan Li (1)
  Hao Chen (1)
  Ying-jin Yuan (1)
  
  1. Key Laboratory of Systems Bioengineering, Ministry of Education, Tianjin Key Laboratory of Biological and Pharmaceutical Engineering, Department of Pharmaceutical Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, P. R. China
  
• ISSN：2210-3171

文摘

The chemical composition of Zanthoxylum bungeanum(Z. bungeanum) essential oil(39 batches) was analyzed by gas chromatography-mass spectrometry(GC-MS) analysis(23 ingredients), and the antitumor activity against HeLa cells was detected via the MTT[3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide] assay. Two composition-activity relationship(CAR) models, generalized regression neural network(GRNN) and support vector regression(SVR) were respectively used to calculate the mean impact value(MIV) so as to identify bioactive compounds. Among them 9 ingredients(peaks 4, 15, 7, 8, 13, 3, 16, 9 and 11) were selected due to their high absolute MIVs. All of them have been confirmed with potential antitumor activity by previous researches. The CAR model combined with MIV was expected to be a credible tool for the active compound identification from herbs.