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Target Identification of Isomalabaricane Terpenes Extracted from Sponges
Tian Ran; Liu Zhen-Ming; Jin Hong-Wei; Zhang Liang-Ren; Lin Wen-Han
关键词Marine Natural Product Isomalabaricane Triterpenoid Program Of Prediction Of Activity Spectra For Substances Reverse Virtual Screening Target Identification Antineoplastic Bioactivity
刊名ACTA PHYSICO-CHIMICA SINICA
2011-05-01
DOI10.3866/PKU.WHXB20110525
27期:5页:1214-1222
收录类别SCI
文章类型Article
WOS标题词Science & Technology
类目[WOS]Chemistry, Physical
资助者Major National Science and Technology Program-Key Drug Scheme Funds ; National Natural Science Foundation of China ; Major National Science and Technology Program-Key Drug Scheme Funds ; National Natural Science Foundation of China
研究领域[WOS]Chemistry
关键词[WOS]MARINE NATURAL-PRODUCTS ; AUTOMATED DOCKING ; MOLECULAR DOCKING ; DRUG DISCOVERY ; PREDICTION ; PROGRAMS ; LEADS ; PASS
英文摘要

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 mu g . mL(-1)) to 9.8 g . m(-3) (9.8 mu g . 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.

语种中文
所属项目编号2009ZX09501-002 ; 20802006
资助者Major National Science and Technology Program-Key Drug Scheme Funds ; National Natural Science Foundation of China ; Major National Science and Technology Program-Key Drug Scheme Funds ; National Natural Science Foundation of China
WOS记录号WOS:000290017700031
引用统计
文献类型期刊论文
条目标识符http://ir.bjmu.edu.cn/handle/400002259/50635
专题北京大学药学院
作者单位Peking Univ, State Key Lab Nat & Biomimet Drugs, Sch Pharmaceut Sci, Beijing 100191, Peoples R China
推荐引用方式
GB/T 7714
Tian Ran,Liu Zhen-Ming,Jin Hong-Wei,et al. Target Identification of Isomalabaricane Terpenes Extracted from Sponges[J]. ACTA PHYSICO-CHIMICA SINICA,2011,27(5):1214-1222.
APA Tian Ran,Liu Zhen-Ming,Jin Hong-Wei,Zhang Liang-Ren,&Lin Wen-Han.(2011).Target Identification of Isomalabaricane Terpenes Extracted from Sponges.ACTA PHYSICO-CHIMICA SINICA,27(5),1214-1222.
MLA Tian Ran,et al."Target Identification of Isomalabaricane Terpenes Extracted from Sponges".ACTA PHYSICO-CHIMICA SINICA 27.5(2011):1214-1222.
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