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    Please use this identifier to cite or link to this item: http://asiair.asia.edu.tw/ir/handle/310904400/16374


    Title: What is the Key Point for Designing HER2 Inhibitors ?
    Authors: 蔡輔仁;Tsai, Fuu-Jen;蔡長海;陳語謙;Chen, Calvin Yu-chian
    Contributors: 生物科技學系
    Date: 2009-10
    Issue Date: 2012-11-23 17:12:13 (UTC+8)
    Abstract: HER2 over-expression associates with many cancer symptoms, and the HER2 protein kinase was regarded as the target for cancer treatment. To develop the novel potent leads,homology modeling and structure-based design were employed to this research. Three clinical trail drugs and traditional Chinese medicine (TCM) database were employed to perform the docking. The top 7 compounds from database with higher DockScore were selected to develop 210 virtual compounds by De novo evolution, and the 210 derivative compounds were further conform the Lipinskis Rule (rule of five) to ensure the rational in real condition. In the docking result of serial selection, CLC015-5, CLC015-11, CLC015-12, CLC604-11, and CLC604-18 presented the pi-stacking interaction and hydrogen bond interaction with the key residues, and had higher DockScore than clinical trail drugs and original compounds. These five selected compounds were suggested the potent ATP-binding inhibitors and might guide for further drug design.
    Relation: IEEE/ACM Transactions on Computational Biology and Bioinformatics
    Appears in Collections:[生物科技學系] 期刊論文

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