Pharmacophore-based drug design for potential AChE inhibitors from Traditional Chinese Medicine Database
Jiang, YY (Jiang, Yingying); Gao, HW (Gao, Hongwei); Gao, HW
2018
发表期刊BIOORGANIC CHEMISTRY
卷号76期号:2页码:400-414
摘要

Alzheimer's disease (AD) is a neurodegenerative disorder. Substrate-specific Acetylcholinesterase (AChE) plays a vital role in the AD treatment. Flavonoids with AChE inhibitory activities and low toxicity are used to developing new anti-AD agents. In this study, the best 3D QSAR pharmacophore model Hypo1 was generated by HypoGen program in Discovery Studio2016 based on the training set of flavonoids. We performed a virtual screening from Traditional Chinese Medicine (TCM), Druglike and MiniMaybridge databases using Hypo1. From docking analyses, we got the top 10 AChE inhibitors which were further evaluated by 8 different scoring functions. De Novo Evolution designed the top 10 derivatives, and three potential AChE inhibitor candidates were obtained eventually.

关键词Ad Ache Flavonoids Tcm Pharmacophore Models Docking
DOI10.1016/j.bioorg.2017.12.015
收录类别SCI
WOS记录号WOS:000425897800043
引用统计
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/5241
专题省部共建新疆特有药用资源利用重点实验室
通讯作者Gao, HW
作者单位1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Plant Resources & Chem Arid Reg, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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GB/T 7714
Jiang, YY ,Gao, HW ,Gao, HW. Pharmacophore-based drug design for potential AChE inhibitors from Traditional Chinese Medicine Database[J]. BIOORGANIC CHEMISTRY,2018,76(2):400-414.
APA Jiang, YY ,Gao, HW ,&Gao, HW.(2018).Pharmacophore-based drug design for potential AChE inhibitors from Traditional Chinese Medicine Database.BIOORGANIC CHEMISTRY,76(2),400-414.
MLA Jiang, YY ,et al."Pharmacophore-based drug design for potential AChE inhibitors from Traditional Chinese Medicine Database".BIOORGANIC CHEMISTRY 76.2(2018):400-414.
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