Journal
ASIAN PACIFIC JOURNAL OF CANCER PREVENTION
Volume 15, Issue 1, Pages 111-116Publisher
ASIAN PACIFIC ORGANIZATION CANCER PREVENTION
DOI: 10.7314/APJCP.2014.15.1.111
Keywords
Danshensu; GTPas HRas; IdTarget; inverse docking; PharmMapper; pharmacological agents
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Funding
- Foundation of Zhejiang Province educational Committee [Y201330180]
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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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