Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (05): 1214-1222.doi: 10.3866/PKU.WHXB20110525

• BIOPHYSICAL CHEMISTRY • Previous Articles     Next Articles

Target Identification of Isomalabaricane Terpenes Extracted from Sponges

TIAN Ran, LIU Zhen-Ming, JIN Hong-Wei, ZHANG Liang-Ren, LIN Wen-Han   

  1. State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, P. R. China
  • Received:2010-11-22 Revised:2011-02-17 Published:2011-04-28
  • Contact: LIU Zhen-Ming, LIN Wen-Han;
  • Supported by:

    The project was supported by the Major National Science and Technology Program-Key Drug Scheme Funds (2009ZX09501-002) and National Natural Science Foundation of China (20802006).


A strategy combining structure alignment and comparation, target cluster, and invert-docking screening were undertaken to detect the potential bioactivities of several isomalabaricane triterpenoids that were extracted from sponge. The prediction results revealed that the chemicals underwent myocardial ischemia treatment and had antineoplastic bioactivities. Enzymatic bioassays showed that epidermal growth factor receptor (EGFR), focal adhesion kinase (FAK), insulin-like growth factor 1 receptor (IGF1-R), c-Src kinase, and vascular endothelial growth factor receptor 2 (VEGF-R2) were potential targets for these compounds. They had IC50 values ranging from 0.41 g·m-3 (0.41 μg·mL-1) to 9.8 g·m-3 (9.8 μg·mL-1), which is meaningful for the use of these marine natural products as leads for further modifications to new agents. Ligand-target binding mode with these compounds were undertaken and indicated that the four studied chemicals bound well with the targets.

Key words: Marine natural product, Isomalabaricane triterpenoid, Program of Prediction of Activity Spectra for Substances, Reverse virtual screening, Target identification, Antineoplastic bioactivity


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