title: Chemical Profiling Combined with "Omics" Technologies (CP-Omics): a Strategy to Understand the Compatibility Mechanisms and Simplify Herb Formulas in Traditional Chinese Medicines.
abstract: BACKGROUND
  The compatibility mechanisms of formulas in traditional Chinese medicine (TCM) are indistinct. In order to better understand the compatibility mechanisms and the quality control of the formulas, it is necessary to simplify formulas in TCM research.
  
  
  OBJECTIVE
  Developing a novel method by multi-analysing the contents of different compounds in formula and inferred simplified formula simultaneously.
  
  
  METHODS
  Chemical profiling combined with "omics" technologies (CP-omics) was employed in the present study. Wu-tou Tang (WTT) was taken as an example to elucidate the workflow. We used high definition mass spectrometry combined with pattern recognition methods to analyse WTT and eight herb combinations derived from it. By analysing the content variation of the compounds, the inter compatibility mechanisms of WTT was explained. Cluster analysis classified the herb combinations and inferred a simplified formula.
  
  
  RESULTS
  It was found that Glycyrrhiza Radix Preparata and Ephedrae Herba could reduce the contents of diester-diterpenoid alkaloids; Ephedrae Herba could increase the contents of triterpene saponins and monoterpene glycosides in WTT. Through the overall comparison, Aconiti Radix Preparata combined with Glycyrrhiza Radix Preparata, Ephedrae Herba combined with Glycyrrhiza Radix Preparata have a similar chemical profiling with WTT. We inferred that a new simplified prescription composed of Aconiti Radix Preparata, Ephedrae Herba and Glycyrrhiza Radix Preparata should also have a good clinical effect. At last, pharmacological results confirmed that the new herb combination possesses similar anti-inflammatory activities to WTT.
  
  
  CONCLUSIONS
  Our results demonstrated that the CP-omics has great advantages in pharmaceutical discovery and optimising complex formulas in TCM. Copyright © 2017 John Wiley & Sons, Ltd.
authors.affiliation: State Key Laboratory of Electroanalytical Chemistry, National Centre for Mass Spectrometry in Changchun, Jilin Province Key Laboratory of Chinese Medicine Chemistry and Mass Spectrometry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, China.|University of Chinese Academy of Sciences, Beijing, 100039, China.
authors.forename: Tengfei
authors.initials: T
authors.lastname: Xu
authors.affiliation: State Key Laboratory of Electroanalytical Chemistry, National Centre for Mass Spectrometry in Changchun, Jilin Province Key Laboratory of Chinese Medicine Chemistry and Mass Spectrometry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, China.
authors.forename: Zifeng
authors.identifier: http://orcid.org/0000-0001-7075-5319
authors.initials: Z
authors.lastname: Pi
authors.affiliation: State Key Laboratory of Electroanalytical Chemistry, National Centre for Mass Spectrometry in Changchun, Jilin Province Key Laboratory of Chinese Medicine Chemistry and Mass Spectrometry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, China.
authors.forename: Shu
authors.initials: S
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Electroanalytical Chemistry, National Centre for Mass Spectrometry in Changchun, Jilin Province Key Laboratory of Chinese Medicine Chemistry and Mass Spectrometry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, China.
authors.forename: Fengrui
authors.initials: F
authors.lastname: Song
authors.affiliation: State Key Laboratory of Electroanalytical Chemistry, National Centre for Mass Spectrometry in Changchun, Jilin Province Key Laboratory of Chinese Medicine Chemistry and Mass Spectrometry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, China.
authors.forename: Zhiqiang
authors.initials: Z
authors.lastname: Liu
mesh_terms: D031841:Aconitum / Q000737:chemistry; D000893:Anti-Inflammatory Agents / Q000032:analysis; D004365:Drugs, Chinese Herbal / Q000032:analysis*; D029789:Ephedra / Q000737:chemistry; D006035:Glycyrrhiza / Q000737:chemistry; D013058:Mass Spectrometry; D010363:Pattern Recognition, Automated; D010946:Plants, Medicinal / Q000737:chemistry*
chemical_list: D000893:Anti-Inflammatory Agents; D004365:Drugs, Chinese Herbal; C000609389:wu-tou
keywords: CP-omics; UPLC-Q-TOF-HDMS; Wu-tou Tang; herb combination