Asian Pacific Journal of Cancer Prevention

Asian Pacific Journal of Cancer Prevention (아시아태평양암예방학회)
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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)
  • Published : 2014.01.15
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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.

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References

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