title: In silico analysis and experimental validation of active compounds from fructus Schisandrae chinensis in protection from hepatic injury.
abstract: OBJECTIVE
  The aim of this study was to explore mechanisms by which fructus Schisandrae chinensis (Wuweizi) is able to reveal its protective capacity against hepatocyte injury.
  
  
  METHODS
  Identification of candidate small molecular compounds was performed by text-mining, extraction and isolation, reverse-docking, network construction, molecular docking and molecular dynamics (MD) simulation. In vitro cytological examination and western blotting were used to validate efficacy of selected compounds.
  
  
  RESULTS
  We analyzed chemical composition of fructus Schisandrae chinensis and constructed protein-protein networks of key targets. Networks of miRNA-protein were constructed. Molecular docking and MD simulation results supported good interaction between selected compound 11/12 and GBA3/SHBG. Further in vitro examination divulged molecular mechanisms involved.
  
  
  CONCLUSIONS
  In silico analysis and experimental validation together demonstrated that compound 11/12 of fructus Schisandrae chinensis targetted GBA3/SHBG in hepatocytes. Hopefully this will shed light on exploration of its complex molecular mechanisms.
authors.affiliation: School of Traditional Chinese Materia Medica, Shenyang Pharmaceutical University, Shenyang, 110016, China.
authors.forename: S Y
authors.initials: SY
authors.lastname: Wang
authors.forename: L L
authors.initials: LL
authors.lastname: Fu
authors.forename: S Y
authors.initials: SY
authors.lastname: Zhang
authors.forename: M
authors.initials: M
authors.lastname: Tian
authors.forename: L
authors.initials: L
authors.lastname: Zhang
authors.forename: Y X
authors.initials: YX
authors.lastname: Zheng
authors.forename: J H
authors.initials: JH
authors.lastname: Wang
authors.forename: J
authors.initials: J
authors.lastname: Huang
authors.forename: L
authors.initials: L
authors.lastname: Ouyang
mesh_terms: D000818:Animals; D002478:Cells, Cultured; D003198:Computer Simulation; D006801:Humans; D008099:Liver / Q000187:drug effects* / Q000293:injuries* / Q000378:metabolism; D010936:Plant Extracts / Q000737:chemistry / Q000494:pharmacology*; D051381:Rats; D032141:Schisandra / Q000737:chemistry*
chemical_list: D010936:Plant Extracts