title: Identification of key constituents in volatile oil of Ligusticum chuanxiong based on data mining approaches.
abstract: BACKGROUND
  Chinese herbal medicine (CHM) is a complex multicomponent complex system that interacts with multiple targets and functions via multiple pathways based on the whole human system. Therefore, identification of key constituents of Chinese herbals (CH) not only plays a critical role in the quality control of CHM, but also paves a basis for redevelopment of them.
  
  
  OBJECTIVE
  Identification of key constituents in volatile oil (VO) of Ligusticum chuanxiong Hort (Umbelliferae) (LCH), which is a CHM clinically used in China thousands of years ago.
  
  
  METHODS
  The VO of LCH was pharmacologically demonstrated to have blood vessel activity (BVA) in vitro and chemically investigated by gas chromatography-mass spectrometry (GC-MS) analysis. Data mining approaches were used to bridge the gap between chemical constituents (CCS) and bioactivities as well as contribute to select key constituents of LCH automatically.
  
  
  RESULTS
  Thirteen effective constituents of LCH with significant association with BVA were identified.
  
  
  CONCLUSIONS
  The combination of 13 key constituents would accurately predict the bioactivities of blood vessel of LCH. Furthermore, the strategy presented here paves a strong basis for identification of key constituents of CH and elucidation of material basis of CHM.
authors.affiliation: Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing, PR China.
authors.forename: Chang
authors.initials: C
authors.lastname: Chen
authors.forename: Jianxin
authors.initials: J
authors.lastname: Chen
authors.forename: Hongwei
authors.initials: H
authors.lastname: Wu
authors.forename: Shihuan
authors.initials: S
authors.lastname: Tang
authors.forename: Geng
authors.initials: G
authors.lastname: Li
authors.forename: Jianqiang
authors.initials: J
authors.lastname: Yi
authors.forename: Hongjun
authors.initials: H
authors.lastname: Yang
mesh_terms: D000818:Animals; D057225:Data Mining / Q000379:methods*; D004365:Drugs, Chinese Herbal / Q000032:analysis*; D008401:Gas Chromatography-Mass Spectrometry; D030004:Ligusticum / Q000737:chemistry*; D008297:Male; D009822:Oils, Volatile / Q000032:analysis* / Q000494:pharmacology; D051381:Rats; D017207:Rats, Sprague-Dawley; D014664:Vasodilation / Q000187:drug effects
chemical_list: D004365:Drugs, Chinese Herbal; D009822:Oils, Volatile