Identification of a potential anticancer target of danshensu by inverse docking
1Department of Traditional Chinese Medicine, Zhejiang Pharmaceutical College, Ningbo, China
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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