國家衛生研究院 NHRI:Item 3990099045/3749
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    題名: Generation of ligand-based pharmacophore model and virtual screening for identification of novel tubulin inhibitors with potent anticancer activity
    作者: Chiang, YK;Kuo, CC;Wu, YS;Chen, CT;Coumar, MS;Wu, JS;Hsieh, HP;Chang, CY;Jseng, HY;Wu, MH;Leou, JS;Song, JS;Chang, JY;Lyu, PC;Chao, YS;Wu, SY
    貢獻者: Division of Biotechnology and Pharmaceutical Research;National Institute of Cancer Research
    摘要: A pharmacophore model, Hypo1, was built on the basis of 21 training-set indole compounds with varying levels of antiproliferative activity. Hypo1 possessed important chemical features required for the inhibitors and demonstrated good predictive ability for biological activity, with high correlation coefficients of 0.96 and 0.89 for the training-set and test-set compounds, respectively. Further utilization of the Hypo1 pharmacophore model to screen chemical database in silico led to the identification of four compounds with antiproliferative activity. Among these four compounds, 43 showed potent antiproliferative activity against various cancer cell lines with the strongest inhibition on the proliferation of KB cells (IC50 = 187 nM). Further biological characterization revealed that 43 effectively inhibited tubulin polymerization and significantly induced cell cycle arrest in G2-M phase. In addition, 43 also showed the in vivo-like anticancer effects. To our knowledge, 43 is the most potent antiproliferative compound with antitubulin activity discovered by computer-aided drug design. The chemical novelty of 43 and its anticancer activities make this compound worthy of further lead optimization.
    日期: 2009-07-23
    關聯: Journal of Medicinal Chemistry. 2009 Jul 23;52(14):4221-4233.
    Link to: http://dx.doi.org/10.1021/jm801649y
    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:000268139900019
    Cited Times(Scopus): http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=67650720900
    顯示於類別:[伍素瑩] 期刊論文
    [趙宇生(2002-2013)] 期刊論文
    [謝興邦] 期刊論文
    [陳炯東] 期刊論文
    [張俊彥] 期刊論文
    [郭靜娟] 期刊論文

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