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    Please use this identifier to cite or link to this item: http://asiair.asia.edu.tw/ir/handle/310904400/16708


    Title: Screening from TCM Database@Taiwan and QSAR Model for Identifying Her2 Inhibitors
    Authors: 蔡輔仁;Tsai, Fuu-Jen;陳語謙;Chen, Calvin Yu-Chian
    Contributors: 生物科技學系
    Keywords: "traditional Chinese medicine;3D-quantitative structure–activity relationship;comparative molecular field analysis;comparative molecular similarity indices analysis"
    Date: 2011-08
    Issue Date: 2012-11-23 17:16:08 (UTC+8)
    Abstract: Human epidermal growth factor receptor type 2 (HER2) overexpression, which has been reported to increase the
    malignancy of human ovarian cancer cells and the metastatic potential of human breast cancer cells, is an important factor in
    tumour formation and tumour growth. However, currently available HER2 inhibitors, such as Lapatinib, for cancer therapy
    cause adverse side effects including diarrhoea, rash and possible liver toxicity. We hoped to find novel agents that cause less
    adverse side effects by performing virtual screening process on the world’s largest traditional Chinese medicine compound
    database. The results thus obtained were then validated using 3D quantitative structure –activity relationship model. Top
    three candidates were selected from the docking results. The top three candidates and the control both formed a hydrogen
    bond with the key residue, Lys724. This showed that the candidates and the control have similar binding effects to HER2.
    These candidates were investigated using comparative molecular field analysis and comparative molecular similarity indices
    analysis models. The results from these models showed high correlation coefficients (r
    2
    ) of 0.9547 and 0.9226, respectively.
    All top three candidates had high docking scores, favourable pharmacophores and functional groups forming stable
    hydrogen bonds with HER2. These properties suggested stable binding affinities and favourab
    Relation: MOLECULAR SIMULATION,30(10),884-892.
    Appears in Collections:[生物科技學系] 期刊論文

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