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http://dx.doi.org/10.7314/APJCP.2014.15.1.111

Identification of a Potential Anticancer Target of Danshensu by Inverse Docking  

Chen, Shao-Jun (Department of Traditional Chinese Medicine, Zhejiang Pharmaceutical College)
Ren, Ji-Long (Division of Neurobiology and Physiology, Department of Basic Medical Sciences, School of Medicine, Zhejiang University)
Publication Information
Asian Pacific Journal of Cancer Prevention / v.15, no.1, 2014 , pp. 111-116 More about this Journal
Abstract
Objective: To study potential targets of Danshensu via dual inverse docking. Method: PharmMapper and idTarget servers were used as tools, and the results were checked with the molecular docking program autodock vina in PyRx 0.8. Result: 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. Conclusion: 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.
Keywords
Danshensu; GTPas HRas; IdTarget; inverse docking; PharmMapper; pharmacological agents;
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