| 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
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| 2016 | |
| 发表期刊 | MOLECULAR BIOSYSTEMS
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| 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. |
| DOI | 10.1039/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 |
| 推荐引用方式 GB/T 7714 | 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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| zhang2016.pdf（1699KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | 浏览 下载 | |
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