Discovery and Biological Evaluation of New Selective Acetylcholinesterase Inhibitors with Anti-Aβ Aggregation Activity through Molecular Docking-Based Virtual Screening

Discovery of novel multifunctional inhibitors targeting acetylcholinesterase (AChE) has becoming a hot spot in anti-Alzheimer’s disease (AD) drug development. In the present study, four potent small molecule inhibitors (A01, A02, A03 and A04) of AChE with new chemical scaffold were identified. Inhib...

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Veröffentlicht in:	Chemical & pharmaceutical bulletin 2020/02/01, Vol.68(2), pp.161-166
Hauptverfasser:	Liu, Guangpu, Jiao, Yang, Lin, Yongqiang, Hao, Haifang, Dou, Yanli, Yang, Juan, Jiang, Cheng-Shi, Chang, Ping
Format:	Artikel
Sprache:	eng
Schlagworte:	Acetylcholinesterase Acetylcholinesterase - metabolism Agglomeration Alzheimer Disease - drug therapy Alzheimer Disease - metabolism Alzheimer's disease amyloid beta aggregation Amyloid beta-Peptides - metabolism Animals Butyrylcholinesterase - metabolism Cholinesterase Inhibitors - chemistry Cholinesterase Inhibitors - pharmacology Drug Design Drug development Drug Discovery Dynamic structural analysis Horses Humans Inhibitors Molecular docking Molecular Docking Simulation Molecular dynamics molecular dynamics simulation Neurodegenerative diseases neuroprotectant Neuroprotection Organic chemistry Protein Aggregates - drug effects Protein Aggregation, Pathological - metabolism Protein Aggregation, Pathological - prevention & control selective acetylcholinesterase inhibitor Selectivity
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