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    Please use this identifier to cite or link to this item: http://asiair.asia.edu.tw/ir/handle/310904400/16634


    Title: Blocking the DNA repair system by traditional Chinese medicine?
    Authors: 蔡輔仁;Tsai, Fuu-Jen;陳語謙;Chen, Calvin Yu-Chian
    Contributors: 生物科技學系
    Keywords: "Ku protein;Radiotherapy;Traditional Chinese Medicine;Docking;Molecular Dynamics."
    Date: 2011-06
    Issue Date: 2012-11-23 17:15:19 (UTC+8)
    Abstract: "Non-homologous end joining (NHEJ) is a major DNA double strand breaks (DSBs) repair
    pathway that maintains genome integrity. However, this pathway may reduce radiotherapy
    efficacy by repairing DSBs on cancer cells. This research reported a computer-aided drug
    design (CADD) method to identify novel inhibitors from traditional Chinese medicine
    (TCM) that disrupt NHEJ. We aim to inhibit Ku86, the initiator of NHEJ. By integrating
    binding energy evaluation and molecular dynamics simulation methods, we reported glycyrrhizic acid, macedonoside C, lithospermic acid, and salvianolic acid B as potential Ku86
    inhibitors. All four TCM compounds show low binding energy and stable binding poses to
    Ku86. The carboxyl groups on a ligand are the major binding region by forming salt bridges
    at Ku86 binding sites. Additional features were defined by a carbonyl group or a dihydroxyphenyl group that form additional hydrogen bond or pi-cation respectively with the ligand
    binding site on Ku86. These features strengthen the binding affinity between Ku86 and the
    potential TCM ligand. We reported all four TCM compounds are potential Ku86 inhibitors
    and may be used to enhance radiotherapy for cancer treatment. "
    Relation: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
    Appears in Collections:[生物科技學系] 期刊論文

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