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Chen, Shao-Jun; Ren, Ji-Long
Asian Pacific journal of cancer prevention, 01/2014, Volume: 15, Issue: 1Journal Article
To study potential targets of Danshensu via dual inverse docking. PharmMapper and idTarget servers were used as tools, and the results were checked with the molecular docking program autodock vina in PyRx 0.8. 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. 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.
