Identification of a potential anticancer target of danshensu by inverse docking.
作者： Shao-Jun Chen , Ji-Long Ren
DOI: 10.7314/APJCP.2014.15.1.111
关键词: Proteins metabolism 、 Computational biology 、 Docking (molecular) 、 Model matching 、 Pharmacology 、 Autodock vina 、 Pharmacophore 、 Computer science
摘要: Objective: To study potential targets of Danshensu via dual inverse docking. Method: PharmMapper and idTarget servers were used as tools, the results checked with molecular docking program autodock vina in PyRx 0.8. Result: The disease-related target HRas was rated top, a pharmacophore model matching well features Danshensu. In addition, indicated that complex also matched terms structure, H-bonds, hydrophobicity. Conclusion: Dual indicates may be anticancer This approach can provide useful information for studying pharmacological effects agents interest.
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