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Asian Pac J Cancer Prev. 2014;15(1):111-6.

Identification of a potential anticancer target of danshensu by inverse docking.

Author information

  • 1Department of Traditional Chinese Medicine, Zhejiang Pharmaceutical College, Ningbo, China E-mail : chenshaojun@hotmail.com.

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.

PMID:
24528010
[PubMed - indexed for MEDLINE]
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