title: [Computational Pharmacological Study on Clopidogrel Metabolism Enzymes Influenced by Fufang Danshen Dripping Pill].
abstract: OBJECTIVE
  To investigate the effect of Fufang Danshen Dripping Pill on Clopidogrel metabolism enzymes target such as human liver carboxylesterasel (CES1), cytochrome P450 3A4, CYP450 2C19, CYP450 1A2, and CYP450 2B6, and to interpret the interaction effects.
  
  
  METHODS
  The CES1, cytochrome P450 3A4, CYP450 2C19, CYP450 1A2 and CYP450 2B6 which involved in Clopidogrel metabolism were selected at first, the chemical ligand database were created then, and finally the interaction effects between the ligand database and Clopidogrel metabolism target were explored.
  
  
  RESULTS
  1 MX1 (CES1), 3NXU (CYP450 3A4), 4GQS (CYP450 2C19), 2HI4 (CYP450 1A2) and 3IBD(CYP450 2B6) as well as THA, RIT, OXU, Chlorzoxazone and CPZ were used as receptors and cutoff for each target respectively. The number of hits with potentially positive activities with metabolism enzymes target from the bioactive compounds in the preparation was 29, 8, 31, 51 and 44, respectively. These computational pharmacological docking studies were in accordance with the referenced cocktail experiment results.
  
  
  CONCLUSIONS
  It is suggested that Fufang Danshen Dripping Pill has inhibitory effects on Clopidogrel metabolism enzymes target such as CES1, Cytochrome P450 3A4, CYP450 2C19, CYP450 1A2 and CYP450 2B6.
authors.forename: Shi-Tang
authors.initials: ST
authors.lastname: Ma
authors.forename: Guo-Liang
authors.initials: GL
authors.lastname: Dai
authors.forename: Xiao-Lin
authors.initials: XL
authors.lastname: Bi
authors.forename: Mei-Rong
authors.initials: MR
authors.lastname: Gong
authors.forename: Bing-Ting
authors.initials: BT
authors.lastname: Sun
authors.forename: Wen-Zheng
authors.initials: WZ
authors.lastname: Ju
authors.forename: Heng-Shan
authors.initials: HS
authors.lastname: Tan
mesh_terms: D000077144:Clopidogrel; D065607:Cytochrome P-450 Enzyme Inhibitors / Q000494:pharmacology*; D003577:Cytochrome P-450 Enzyme System / Q000378:metabolism*; D004365:Drugs, Chinese Herbal / Q000494:pharmacology*; D006801:Humans; D013988:Ticlopidine / Q000031:analogs & derivatives* / Q000378:metabolism
chemical_list: D065607:Cytochrome P-450 Enzyme Inhibitors; D004365:Drugs, Chinese Herbal; C517866:fufang danshen; D003577:Cytochrome P-450 Enzyme System; D000077144:Clopidogrel; D013988:Ticlopidine