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    Please use this identifier to cite or link to this item: http://asiair.asia.edu.tw/ir/handle/310904400/81280

    Title: Possible Inhibitor from Traditional Chinese Medicine for the β Form of Calcium-Dependent Protein Kinase Type II in the Treatment of Major Depressive Disorder
    Authors: Tzu-Chieh Hung;Wen-Yuan Lee;Kuen-Bao Chen;Hung-Jin Huang;Yueh-Chiu Chan;Cheng-Chun Lee;Calvin Yu-Chian Chen
    Contributors: 生物與醫學資訊學系
    Date: 2014-06
    Issue Date: 2014-10-08 13:57:17 (UTC+8)
    Abstract: Recently, an important topic of major depressive disorder (MDD) had been published in 2013. MDD is one of the most prevalent and disabling mental disorders. Consequently, much research is being undertaken into the causes and treatment. It has been found that inhibition of the β form of calcium/calmodulin-dependent protein kinase type II (β-CaMKII) can ameliorate the disorder. Upon screening the traditional Chinese medicine (TCM) database by molecular docking, sengesterone, labiatic acid, and methyl 3-O-feruloylquinate were selected for molecular dynamics. After 20 ns simulation, the RMSD, total energy, and structure variation could define the protein-ligand interaction. Furthermore, sengesterone, the principle candidate compound, has been found to have an effect on the regulation of emotions and memory development. In structure variation, we find the sample functional group of important amino acids make the protein stable and have limited variation. Due to similarity of structure variations, we suggest that these compounds may have an effect on β-CaMKII and that sengesterone may have a similar efficacy as the control. However labiatic acid may be a stronger inhibitor of β-CaMKII based on the larger RMSD and variation.
    Appears in Collections:[生物資訊與醫學工程學系 ] 期刊論文

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