The discovery of new acetylcholinesterase inhibitors derived from pharmacophore modeling, virtual screening, docking simulation and bioassays
Zhang, Yunqin1,2; Zhang, Shuqun1; Xu, Guowei1,2; Yan, Hui1; Pua, Yinglan1; Zuo, Zhili1,3
2016
发表期刊MOLECULAR BIOSYSTEMS
卷号12期号:12页码:3734-3742
摘要Hyperactivity of acetylcholinesterase (AChE) in the brain is the immediate cause of Alzheimer's disease (AD), which is one of the most prevalent fatal diseases afflicting numerous older people. In this research, an in silico study was carried out to find potential AChE inhibitors from a large chemical library. With clustering and lots of comprehensive analysis, some molecules were screened using in vitro bioassays. The IC50 values against AChE ranged from 33.620 to 101.570 mu M, while the inhibition ratios at 50 mM ranged from 11.37% to 77.35%. The binding mode between the inhibitor and the binding sites of AChE was studied. Four residues (Tyr133, Tyr124, Ser203 and Trp86) were suggested to be crucial because they can form hydrogen bonds with the ligand. Therefore, ZYQ1 and its derivatives might represent a promising starting point for the development of highly potent lead compounds for the treatment of AD.
DOI10.1039/c6mb00661b
收录类别SCI
语种英语
WOS记录号WOS:000388946800022
引用统计
文献类型期刊论文
条目标识符http://ir.kib.ac.cn/handle/151853/33745
专题植物化学与西部植物资源持续利用国家重点实验室
作者单位1.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650201, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Yunnan Key Lab Nat Med Chem, Kunming 650201, Yunnan, Peoples R China
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Zhang, Yunqin,Zhang, Shuqun,Xu, Guowei,et al. The discovery of new acetylcholinesterase inhibitors derived from pharmacophore modeling, virtual screening, docking simulation and bioassays[J]. MOLECULAR BIOSYSTEMS,2016,12(12):3734-3742.
APA Zhang, Yunqin,Zhang, Shuqun,Xu, Guowei,Yan, Hui,Pua, Yinglan,&Zuo, Zhili.(2016).The discovery of new acetylcholinesterase inhibitors derived from pharmacophore modeling, virtual screening, docking simulation and bioassays.MOLECULAR BIOSYSTEMS,12(12),3734-3742.
MLA Zhang, Yunqin,et al."The discovery of new acetylcholinesterase inhibitors derived from pharmacophore modeling, virtual screening, docking simulation and bioassays".MOLECULAR BIOSYSTEMS 12.12(2016):3734-3742.
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