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Discovery and Biological Evaluation of New Selective Acetylcholinesterase Inhibitors with Anti-A beta Aggregation Activity through Molecular Docking-Based Virtual Screening 期刊论文

编号：

FAEF92B497FB668E7FCD115FA4981C4C
作者：

Liu, Guangpu(刘光璞)#^[1]Jiao, Yang^[2];Lin, Yongqiang^[2];Hao, Haifang^[3];Dou, Yanli^[2,4];Yang, Juan^[4];Jiang, ChengShi^[3];Chang, Ping(常萍)*^[1]
语种：

英文
期刊：

CHEMICAL & PHARMACEUTICAL BULLETIN ISSN：0009-2363 2020 年 68 卷 2 期 (161 - 166) ; FEB
收录：
关键词：

selective acetylcholinesterase inhibitor amyloid beta aggregation neuroprotectant molecular docking molecular dynamics simulation
摘要：

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. Inhibitor A03 displayed the most potent inhibition activity on AChE at enzymatic level with IC50 value of 180 nM, and high selectivity towards AChE over butyrylcholinesterase (BChE) by more than 100-fold. The binding modes of compounds A01-A04 were carefully analyzed by molecular docking and molecular dynamics (MD) simulation to provide informative clues for further structure modification. Finally, the anti-amyloid beta (A beta) aggregation and neuroprotective activity were also well investigated. Our findings highlighted the therapeutic promise of AChE inhibitors A01-A04 for AD treatment.
推荐引用方式
GB/T 7714：

Liu Guangpu,Jiao Yang,Lin Yongqiang, et al. Discovery and Biological Evaluation of New Selective Acetylcholinesterase Inhibitors with Anti-A beta Aggregation Activity through Molecular Docking-Based Virtual Screening [J].CHEMICAL & PHARMACEUTICAL BULLETIN,2020,68(2):161-166.
APA：

Liu Guangpu,Jiao Yang,Lin Yongqiang,Hao Haifang,&Chang Ping.(2020).Discovery and Biological Evaluation of New Selective Acetylcholinesterase Inhibitors with Anti-A beta Aggregation Activity through Molecular Docking-Based Virtual Screening .CHEMICAL & PHARMACEUTICAL BULLETIN,68(2):161-166.
MLA：

Liu Guangpu, et al. "Discovery and Biological Evaluation of New Selective Acetylcholinesterase Inhibitors with Anti-A beta Aggregation Activity through Molecular Docking-Based Virtual Screening" .CHEMICAL & PHARMACEUTICAL BULLETIN 68,2(2020):161-166.
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