Identification of a Potential Anticancer Target of Danshensu by Inverse Docking

Abstract


Objective: To study potential targets of Danshensu via dual inverse docking.
Method: PharmMapper andidTarget servers were used as tools, and the results were checked with the molecular docking program autodockvina in PyRx 0.8.
Result: The disease-related target HRas was rated top, with a pharmacophore model matchingwell the molecular features of Danshensu. In addition, docking results indicated that the complex was alsomatched in terms of structure, H-bonds, and hydrophobicity.
Conclusion: Dual inverse docking indicates thatHRas may be a potential anticancer target of Danshensu. This approach can provide useful information forstudying pharmacological effects of agents of interest.

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