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    Please use this identifier to cite or link to this item: http://asiair.asia.edu.tw/ir/handle/310904400/99882

    Title: In Silico Investigation of Traditional Chinese Medicine for Potential Lead Compounds as SPG7 Inhibitors against Coronary Artery Disease
    Authors: 陳坤堡;Kuen-Bao;Chen;Kuan-Chung Chen;Ya-Lin Chan;Kun-Lung Chang;Pei-Chun Chang;Tung-Ti Chang;*;陳語謙;Yu-Chian Chen*
    Contributors: 生物資訊與醫學工程學系
    Date: 2016-05
    Issue Date: 2016-08-08 11:17:29 (UTC+8)
    Abstract: Coronary artery disease (CAD) is the most common cause of heart attack and the leading cause of mortality in the world. It is associated with mitochondrial dysfunction and increased level of reactive oxygen species production. According to the Ottawa Heart Genomics Study genome-wide association study, a recent research identified that Q688 spastic paraplegia 7 (SPG7) variant is associated with CAD as it bypasses the regulation of tyrosine phosphorylation of AFG3L2 and enhances the processing and maturation of SPG7 protein. This study aims to identify potential compounds isolated from Traditional Chinese Medicines (TCMs) as potential lead compounds for paraplegin (SPG7) inhibitors. For the crystallographic structure of paraplegin, the disordered disposition of key amino acids in the binding site was predicted using the PONDR-Fit protocol before virtual screening. The TCM compounds saussureamine C and 3-(2-carboxyphenyl)-4(3H)-quinazolinone, have potential binding affinities with stable H-bonds and hydrophobic contacts with key residues of paraplegin. A molecular dynamics simulation was performed to validate the stability of the interactions between each candidate and paraplegin under dynamic conditions. Hence, we propose these compounds as potential candidates as lead drug from the compounds isolated from TCM for further study in drug development process with paraplegin protein for coronary artery disease. View Full-Text
    Relation: MOLECULES
    Appears in Collections:[生物資訊與醫學工程學系 ] 期刊論文

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