title: Identification of a potential anticancer target of danshensu by inverse docking.
abstract: OBJECTIVE
  To study potential targets of Danshensu via dual inverse docking.
  
  
  METHODS
  PharmMapper and idTarget servers were used as tools, and the results were checked with the molecular docking program autodock vina in PyRx 0.8.
  
  
  RESULTS
  The disease-related target HRas was rated top, with a pharmacophore model matching well the molecular features of Danshensu. In addition, docking results indicated that the complex was also matched in terms of structure, H-bonds, and hydrophobicity.
  
  
  CONCLUSIONS
  Dual inverse docking indicates that HRas may be a potential anticancer target of Danshensu. This approach can provide useful information for studying pharmacological effects of agents of interest.
authors: Department of Traditional Chinese Medicine, Zhejiang Pharmaceutical College, Ningbo, China E-mail : chenshaojun@hotmail.com.
authors: Shao-Jun
authors: SJ
authors: Chen
authors: Ji-Long
authors: JL
authors: Ren
mesh_terms: D000972:Antineoplastic Agents, Phytogenic / Q000737:chemistry / Q000378:metabolism*; D001665:Binding Sites; D030562:Databases, Protein; D015195:Drug Design; D006801:Humans; D020407:Internet; D007773:Lactates / Q000737:chemistry / Q000378:metabolism*; D008024:Ligands; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry / Q000378:metabolism*; D012984:Software
chemical_list: D000972:Antineoplastic Agents, Phytogenic; D007773:Lactates; D008024:Ligands; D011506:Proteins; C035055:3,4-dihydroxyphenyllactic acid