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题名: Discovery of new dual binding TNKS inhibitors of Wnt signaling inhibition by pharmacophore modeling, molecular docking and bioassay
作者: Pu, Yinglan1, 2; Zhang, Shuqun2; Chang, Zhe2; Zhang, Yunqin2; Wang, Dong2; Zhang, Li1; null(李艳)2, 3; Zuo ZhiLi(左之利)2, 3
刊名: MOLECULAR BIOSYSTEMS
英文摘要: Tankyrases (TNKS), key transmitters in the Wnt signaling pathway which is very conservative in evolution, are vital targets as they are overexpressed widely in many cancers. In this work, 5 inhibitors with novel structures have been discovered and validated using the ligand-based (pharmacophore) virtual screening, docking study, and Luciferase reporter assays for Wnt signaling. Among them, PYL-1, in particular, was the most potent inhibitor with an IC50 value of 9.56 mu M against Wnt signaling. The analysis of binding modes was performed to further understand the vital interactions between inhibitors and TNKS 2, and the five hits belong to dual site inhibitors. This work could be helpful for the design and development of novel dual binders as TNKS inhibitors.
出版日期: 2017-02-01
卷号: 13, 期号:2, 页码:363-370
DOI标识: 10.1039/c6mb00712k
语种: 英语
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内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/51002
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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作者单位: 1.Sichuan Univ Sci & Engn, Sch Chem Engn, Zigong, Peoples R China
2.Chinese Acad Sci, State Key Lab Phytochem & Plant Resources West Ch, Kunming Inst Bot, Kunming, Peoples R China
3.Yunnan Key Lab Nat Med Chem, Yunnan 650201, Peoples R China

Recommended Citation:
Pu, Yinglan,Zhang, Shuqun,Chang, Zhe,et al. Discovery of new dual binding TNKS inhibitors of Wnt signaling inhibition by pharmacophore modeling, molecular docking and bioassay[J]. MOLECULAR BIOSYSTEMS,2017,13(2):363-370.
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