Pharmacophore-based drug design for potential AChE inhibitors from Traditional Chinese Medicine Database

doi:10.1016/j.bioorg.2017.12.015

CORC > 新疆理化技术研究所 > 中国科学院新疆理化技术研究所 > 省部共建新疆特有药用资源利用重点实验室

	Pharmacophore-based drug design for potential AChE inhibitors from Traditional Chinese Medicine Database
	Jiang, YY (Jiang, Yingying); Gao, HW (Gao, Hongwei); Gao, HW
刊名	BIOORGANIC CHEMISTRY
	2018
卷号	76 期号:2 页码:400-414
关键词	Ad Ache Flavonoids Tcm Pharmacophore Models Docking
ISSN号	0045-2068
DOI	10.1016/j.bioorg.2017.12.015
英文摘要	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.
WOS记录号	WOS:000425897800043
内容类型	期刊论文
源URL	[http://ir.xjipc.cas.cn/handle/365002/5241]
专题	新疆理化技术研究所_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
推荐引用方式 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.