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Identification of new NIK inhibitors by discriminatory analysis-based molecular docking and biological evaluation

文献类型：期刊论文

作者Cheng, Gang1,2; Mei, Xiao-Bing1; Yan, You-You3; Chen, Jing2; Zhang, Bo3; Li, Jia4; Dong, Xiao-Wu1; Lin, Neng-Ming3; Zhou, Yu-Bo4
刊名ARCHIV DER PHARMAZIE
出版日期2019-07-01
卷号352期号:7页码:9
关键词antiproliferation activity inhibitors NF-kappa B inducing kinase virtual screen
ISSN号0365-6233
DOI10.1002/ardp.201800374
通讯作者Dong, Xiao-Wu(dongxw@zju.edu.cn) ; Lin, Neng-Ming(lnm1013@163.com) ; Zhou, Yu-Bo(ybzhou@simm.ac.cn)
英文摘要NF-kappa B inducing kinase (NIK) is a key regulator in the noncanonical nuclear factor kappa B cells (NF-kappa B) signaling pathway. Dysregulation of NIK is often related with autoimmune disorders and malignancies. However, the number of reported NIK inhibitors is scarce. Discriminatory analysis-based molecular docking was used to examine the accuracy of the binding conformation and to estimate the binding affinity, leading to the identification of several new NIK inhibitors with moderate IC50 (ranging from 48.9 to 103.4 mu M). Among them, compound 5, the most potent one (IC50 48.9 +/- 6.9 mu M), also showed moderate antiproliferation activity against cancer SW1990 cells, with an IC50 value of 20.1 +/- 6.0 mu M. Further dynamic simulations were performed to provide more in-depth details on the binding conformation of compound 5 and the NIK protein, providing some structural clues for further optimization of compound 5 as a novel NIK inhibitor.
WOS关键词KAPPA-B ACTIVATION ; KINASE NIK ; PATHWAY ; PRINCIPLES ; DISCOVERY ; TRAF2
资助项目National Major Scientific and Technological Special Project for Significant New Drugs Development[2018ZX09711002-011-022] ; National Natural Science Foundation of China[81502916] ; Zhejiang Provincial Natural Science Foundation of China[LY16H300002]
WOS研究方向Pharmacology & Pharmacy ; Chemistry
语种英语
WOS记录号WOS:000486931800005
出版者WILEY-V C H VERLAG GMBH
源URL[http://119.78.100.183/handle/2S10ELR8/288565]  
专题新药研究国家重点实验室
通讯作者Dong, Xiao-Wu; Lin, Neng-Ming; Zhou, Yu-Bo
作者单位1.Zhejiang Univ, Coll Pharmaceut Sci, Hangzhou 310058, Zhejiang, Peoples R China
2.Zhejiang Chinese Med Univ, Coll Pharmaceut Sci, Hangzhou, Zhejiang, Peoples R China
3.Zhejiang Univ, Affiliated Hangzhou Peoples Hosp 1, Translat Med Res Ctr, Sch Med, Hangzhou 310006, Zhejiang, Peoples R China
4.Chinese Acad Sci, Shanghai Inst Mat Med, Natl Ctr Drug Screening, State Key Lab Drug Res, Shanghai 201203, Peoples R China
推荐引用方式
GB/T 7714		 Cheng, Gang,Mei, Xiao-Bing,Yan, You-You,et al. Identification of new NIK inhibitors by discriminatory analysis-based molecular docking and biological evaluation[J]. ARCHIV DER PHARMAZIE,2019,352(7):9.
APA Cheng, Gang.,Mei, Xiao-Bing.,Yan, You-You.,Chen, Jing.,Zhang, Bo.,...&Zhou, Yu-Bo.(2019).Identification of new NIK inhibitors by discriminatory analysis-based molecular docking and biological evaluation.ARCHIV DER PHARMAZIE,352(7),9.
MLA Cheng, Gang,et al."Identification of new NIK inhibitors by discriminatory analysis-based molecular docking and biological evaluation".ARCHIV DER PHARMAZIE 352.7(2019):9.

入库方式： OAI收割

来源：上海药物研究所

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