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
Source PublicationMOLECULAR BIOSYSTEMS
Volume13Issue:2Pages:363-370
AbstractTankyrases (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.
DOI10.1039/c6mb00712k
Indexed BySCI
Language英语
WOS Research AreaBiochemistry & Molecular Biology
WOS SubjectBiochemistry & Molecular Biology
WOS IDWOS:000395873200009
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.kib.ac.cn/handle/151853/51002
Collection植物化学与西部植物资源持续利用国家重点实验室
Affiliation1.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
GB/T 7714
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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