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    Please use this identifier to cite or link to this item: http://asiair.asia.edu.tw/ir/handle/310904400/16625


    Title: Screening from the world's largest TCM database for inhibiting DNA repair protein XRCC4
    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;stroke;XRCC4;molecular dynamics;DNA repair
    Date: 2011-05
    Issue Date: 2012-11-23 17:15:14 (UTC+8)
    Abstract: Human XRCC4 protein is a key component of DNA double-strand break (DSB) repair pathway related to the diseases of stroke and cancer. Cancer cells being treated with the drugs that interfere with DSBs repair mechanism have shown increased radiosensitivity to ionising radiation. Therefore, the development of novel radiosensitiser for radiation therapy becomes important for cancer treatment. We screened from the world's largest traditional Chinese medicine (TCM) database and found potential TCM molecules that can dock at XRCC4 functional site. Among the selected potential TCM compounds, we specifically investigated the top-ranked molecules: glycyrrhizic acid and macedonoside C. The molecular docking and molecular dynamics simulations on these compounds show similar location with high predicted binding affinity. Both compounds form continuous interaction with Lys188 and Arg192 of chain C and Lys187 and Lys190 of chain D. All these protein residues are required to form key hydrophobic interactions with other components participating in DNA repair. We suggested both glycyrrhizic acid and macedonoside C as potential lead compounds for inhibiting XRCC4.
    Relation: MOLECULAR SIMULATION
    Appears in Collections:[生物科技學系] 期刊論文

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