Citation: TIAN Ran, LIU Zhen-Ming, JIN Hong-Wei, ZHANG Liang-Ren, LIN Wen-Han. Target Identification of Isomalabaricane Terpenes Extracted from Sponges[J]. Acta Physico-Chimica Sinica, ;2011, 27(05): 1214-1222. doi: 10.3866/PKU.WHXB20110525 shu

Target Identification of Isomalabaricane Terpenes Extracted from Sponges

1.
State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, P. R. China

Corresponding author: LIN Wen-Han, whlin@bjmu.edu.cn
Received Date: 22 November 2010
Available Online: 13 April 2011
Fund Project: 重大新药创制国家科技重大专项(2009ZX09501-002) (2009ZX09501-002)国家自然科学基金 (20802006)资助项目 (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.
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