國家衛生研究院 NHRI:Item 3990099045/12524
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    题名: Unique sulfur-aromatic interactions contribute to the binding of potent imidazothiazole indoleamine 2,3-Dioxygenase inhibitors
    作者: Peng, YH;Liao, FY;Tseng, CT;Kuppusamy, R;Li, AS;Chen, CH;Fan, YS;Wang, SY;Wu, MH;Hsueh, CC;Chang, JY;Lee, LC;Shih, C;Shia, KS;Yeh, TK;Hung, MS;Kuo, CC;Song, JS;Wu, SY;Ueng, SH
    贡献者: Institute of Biotechnology and Pharmaceutical Research
    摘要: Indoleamine 2,3-dioxygenase (IDO1) inhibitors are speculated to be useful in cancer immunotherapy, but a phase III clinical trial of the most advanced IDO1 inhibitor, epacadostat, did not meet its primary end point and was abandoned. In previous work, we identified the novel IDO1 inhibitor N-(4-chlorophenyl)-2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamide 1 through high-throughput screening (HTS). Herein, we report a structure-activity relationship (SAR) study of this compound, which resulted in the potent IDO1 inhibitor 1-(4-cyanophenyl)-3-(3-(cyclopropylethynyl)imidazo[2,1-b]thiazol-5-yl)thiourea 47 (hIDO IC50 = 16.4 nM). X-ray cocrystal structural analysis revealed that the basis for this high potency is a unique sulfur-aromatic interaction network formed by the thiourea moiety of 47 with F163 and F226. This finding is expected to inspire new approaches toward the discovery of potent IDO1 inhibitors in the future.
    日期: 2020-02-10
    關聯: Journal of Medicinal Chemistry. 2020 Feb 10;63(4):1642-1659.
    Link to: http://dx.doi.org/10.1021/acs.jmedchem.9b01549
    JIF/Ranking 2023: http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=NHRI&SrcApp=NHRI_IR&KeyISSN=0022-2623&DestApp=IC2JCR
    Cited Times(WOS): https://www.webofscience.com/wos/woscc/full-record/WOS:000517673100013
    Cited Times(Scopus): https://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85081157558
    显示于类别:[伍素瑩] 期刊論文
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