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    Please use this identifier to cite or link to this item: http://asiair.asia.edu.tw/ir/handle/310904400/79614


    Title: In Silico Design of BACE1 Inhibitor for Alzheimer’s Disease by Traditional Chinese Medicine
    Authors: Hua, Hung-Jin;Huang, Hung-Jin;Hua, Hung-Jin;Huang, Hung-Jin;陳語謙;Chen, Calvin Yu-chian
    Contributors: 生物科技學系
    Date: 2014-05
    Issue Date: 2014-06-04 10:25:50 (UTC+8)
    Abstract: The -site APP cleaving enzyme 1 (BACE1) is an important target for causing Alzheimer’s disease (AD), due to the brain deposition peptide amyloid beta (A) require cleavages of amyloid precursor protein (APP) by BACE1 and -secretase, but treatments of AD still have side effect in recent therapy. This study utilizes the world largest traditional Chinese medicine (TCM) database and database screening to provide potential BACE1 inhibited compound. Molecular dynamics (MD) simulation was carried out to observe the dynamics structure after ligand binding. We found that Triptofordin B1 has less toxicity than pyrimidine analogue, which has more potent binding affinity with BACE1. For trajectory analysis, all conformations are tending to be stable during 5000 ps simulation time. In dynamic protein validation, the residues of binding region are still stable after MD simulation. For snapshot comparison, we found that Triptofordin B1 could reduce the binding cavity; the results reveal that Triptofordin B1 could bind to BACE1 and better than control, which could be used as potential lead drug to design novel BACE1 inhibitor for AD therapy.
    Relation: JOURNAL OF BIOMEDICINE AND BIOTECHNOLOGY
    Appears in Collections:[生物資訊與醫學工程學系 ] 期刊論文

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