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    Please use this identifier to cite or link to this item: http://asiair.asia.edu.tw/ir/handle/310904400/81306


    Title: Finding Inhibitors of Mutant Superoxide Dismutase-1 for Amyotrophic Lateral Sclerosis Therapy from Traditional Chinese Medicine
    Authors: Hung-Jin Huang;Tung-Ti Chang;Hsin-Yi Chen;Calvin Yu-Chian Chen
    Contributors: 生物與醫學資訊學系
    Date: 2014-05
    Issue Date: 2014-10-08 14:00:00 (UTC+8)
    Abstract: Superoxide dismutase type 1 (SOD1) mutations cause protein aggregation and decrease protein stability, which are linked to amyotrophic lateral sclerosis (ALS) disease. This research utilizes the world's largest traditional Chinese medicine (TCM) database to search novel inhibitors of mutant SOD1, and molecular dynamics (MD) simulations were used to analyze the stability of protein that interacted with docked ligands. Docking results show that hesperidin and 2,3,5,4'-tetrahydroxystilbene-2-O- β -D-glucoside (THSG) have high affinity to mutant SOD1 and then dopamine. For MD simulation analysis, hesperidin and THSG displayed similar value of RMSD with dopamine, and the migration analysis reveals stable fluctuation at the end of MD simulation time. Interestingly, distance between the protein and ligand has distinct difference, and hesperidin changes the position from initial binding site to the other place. In flexibility of residues analysis, the secondary structure among all complexes does not change, indicating that the structure are not affect ligand binding. The binding poses of hesperidin and THSG are similar to dopamine after molecular simulation. Our result indicated that hesperidin and THSG might be potential lead compound to design inhibitors of mutant SOD1 for ALS therapy.
    Relation: Evidence-based Complementary and Alternative Medicine;2014:156276.
    Appears in Collections:[生物資訊與醫學工程學系 ] 期刊論文

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