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    Please use this identifier to cite or link to this item: http://asiair.asia.edu.tw/ir/handle/310904400/8642

    Title: Bioinformatics, chemoinformatics, and pharmainformatics analysis of HER2/HSP90 dual-targeted inhibitors
    Authors: Chen, Calvin Yu-Chian
    Contributors: Department of Bioinformatics
    Keywords: Benzene;Bioinformatics;Cell proliferation;Enzyme inhibition;Proteins;Benzene ring;Cancer cells;Cancer therapy;Chemoinformatics;Comparative molecular field analysis;Contour map;Cost differences;Cross validation;Heat shock protein;Human epidermal growth factor;Pharmacophore models;Pharmacophores;Predictive models;Signal pathways
    Date: 2010-03
    Issue Date: 2010-04-07 21:21:12 (UTC+8)
    Publisher: Asia University
    Abstract: Heat shock protein 90 (HSP90) and human epidermal growth factor receptor 2 protein (HER2) are involved in several signal pathways for cancer cell proliferation. I focused on these two hallmarkers to design the dual-targeted inhibitors for cancer therapy. The comparative molecular field analysis (CoMFA) and pharmacophore analysis were employed for generating the predictive models. According the leave-one out (LOO) cross-validation, the CoMFA models obtained the significant r<sup>2</sup> values of 0.986 and 0.982 for HSP90 and HER2, respectively. The contour maps of both targets indicated that there were amount of similar bulky favors area. Besides, the cost difference of pharmacophore models was 48.539 for 70% correlation with the experiment. At the C2 position of the benzene ring, the HER2 model was more favor of steric bulky than HSP90. Contrast to HER2 model, the room which is near pent-4-ynyl group was more favor of steric bulky for HSP90 model. This study provided the significant CoMFA models and pharmacophore features for designing the HER2/HSP90 dual-targeted inhibitors. © 2009.
    Relation: Journal of the Taiwan Institute of Chemical Engineers 41(2) :143-149
    Appears in Collections:[生物資訊與醫學工程學系 ] 期刊論文

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