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    題名: What is the key point for designing HER2 inhibitors?
    作者: Huang, Hung-Jin;Bau, Da-Tian;Tsai, Ming-Hsui;Hsu, Yuan-Man;Ho, Tin-Yun;Chen, Chien-Yu;Chang, Yea-Huey;Tsai, Fuu-Jen;Tsai, Chang-Hai;Chen, Calvin Yu-Chian
    貢獻者: Department of Biotechnology
    關鍵詞: Docking;Drug interactions;Hydrogen bonds;ATP-binding;Cancer treatment;Clinical trails;Drug Design;Homology modeling;Hydrogen bond interaction;Keypoints;Over-expression;Pi-stacking;Protein kinase;Structure-based;Traditional Chinese Medicine
    日期: 2009
    上傳時間: 2010-04-08 19:17:49 (UTC+8)
    出版者: Asia University
    摘要: 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. ©2009 IEEE.
    關聯: Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009
    顯示於類別:[生物科技學系] 會議論文


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