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    Please use this identifier to cite or link to this item: http://ir.nhri.org.tw/handle/3990099045/9244


    Title: Identification of substituted naphthotriazolediones as novel tryptophan 2,3-dioxygenase (TDO) inhibitors through structure-based virtual screening
    Authors: Wu, JS;Lin, SY;Liao, FY;Hsiao, WC;Lee, LC;Peng, YH;Hsieh, CL;Wu, MH;Song, JS;Yueh, A;Chen, CH;Yeh, SH;Liu, CY;Lin, SY;Yeh, TK;Hsu, JT;Shih, C;Ueng, SH;Hung, MS;Wu, SY
    Contributors: Institute of Biotechnology and Pharmaceutical Research;Institute of Biomedical Engineering and Nanomedicine
    Abstract: A structure-based virtual screening strategy, comprising homology modeling, ligand-support binding site optimization, virtual screening, and structure clustering analysis, was developed and used to identify novel tryptophan 2,3-dioxygenase (TDO) inhibitors. Compound 1 (IC50 = 711 nM), selected by virtual screening, showed inhibitory activity toward TDO and was subjected to structural modifications and molecular docking studies. This resulted in the identification of a potent TDO selective inhibitor (11e, IC50 = 30 nM), making it a potential compound for further investigation as a cancer therapeutic and other TDO-related targeted therapy.
    Date: 2015-10
    Relation: Journal of Medicinal Chemistry. 2015 Oct;58 (19):7807-7819.
    Link to: http://dx.doi.org/10.1021/acs.jmedchem.5b00921
    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:000362701600015
    Cited Times(Scopus): http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84943744051
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