Discovery of new dual binding TNKS inhibitors of Wnt signaling inhibition by pharmacophore modeling, molecular docking and bioassay
Pu, Yinglan1,2; Zhang, Shuqun2; Chang, Zhe2; Zhang, Yunqin2; Wang, Dong2; Zhang, Li1; Li, Yan2,3; Zuo, Zhili2,3
2017-02-01
发表期刊MOLECULAR BIOSYSTEMS
卷号13期号:2页码:363-370
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.
资助信息Science and Technology Innovation Talent Project of Sichuan province(2016073); State Key Laboratory of Phytochemistry and Plant Resources in West China; Kunming Institute of Botany; Chinese Academy of Sciences(P2013-ZZ05); Western Light Talent Culture Project; Basic Research Plan of Yunnan Provincial Science and Technology Department(2014FA042)
DOI10.1039/c6mb00712k
收录类别SCI
语种英语
WOS研究方向Biochemistry & Molecular Biology
WOS类目Biochemistry & Molecular Biology
WOS记录号WOS:000395873200009
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.kib.ac.cn/handle/151853/51002
专题植物化学与西部植物资源持续利用国家重点实验室
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
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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.
APA Pu, Yinglan.,Zhang, Shuqun.,Chang, Zhe.,Zhang, Yunqin.,Wang, Dong.,...&Zuo, Zhili.(2017).Discovery of new dual binding TNKS inhibitors of Wnt signaling inhibition by pharmacophore modeling, molecular docking and bioassay.MOLECULAR BIOSYSTEMS,13(2),363-370.
MLA Pu, Yinglan,et al."Discovery of new dual binding TNKS inhibitors of Wnt signaling inhibition by pharmacophore modeling, molecular docking and bioassay".MOLECULAR BIOSYSTEMS 13.2(2017):363-370.
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