Antitumor Compound Identification from Zanthoxylum bungeanum Essential Oil Based on Composition-activity Relationship

doi:10.1007/s40242-013-3223-3

Chemical Research in Chinese Universities ›› 2013, Vol. 29 ›› Issue (6): 1068-1071.doi: 10.1007/s40242-013-3223-3

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Antitumor Compound Identification from Zanthoxylum bungeanum Essential Oil Based on Composition-activity Relationship

LI Zi-dan, HAN Sheng-nan, JIANG Jian-lan, ZHANG Xiao-hang, LI Yan, CHEN Hao, YUAN Ying-jin

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

Received:2013-05-17 Revised:2013-07-05 Online:2013-12-01 Published:2013-07-22
Contact: JIANG Jian-lan E-mail:jljiang@tju.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(No.81102900).

Abstract

Abstract:

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.

Key words: Zanthoxylum bungeanum essential oil, HeLa cell, Composition-activity relationship model, Active compound identification

LI Zi-dan, HAN Sheng-nan, JIANG Jian-lan, ZHANG Xiao-hang, LI Yan, CHEN Hao, YUAN Ying-jin. Antitumor Compound Identification from Zanthoxylum bungeanum Essential Oil Based on Composition-activity Relationship[J]. Chemical Research in Chinese Universities, 2013, 29(6): 1068-1071.

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Antitumor Compound Identification from Zanthoxylum bungeanum Essential Oil Based on Composition-activity Relationship

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