Shao-Jun Chen1, Ji-Long Ren. 1. Department 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.
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.