Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy

doi:10.4155/fmc-2018-0596

CORC > 昆明植物研究所 > 中国科学院昆明植物研究所 > 植物化学与西部植物资源持续利用国家重点实验室

	Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy
	Wang, Dong2,3 ; Li, Zhaoyang 2; Liu, Yi 2; Chen, Mo 2; Chen, Nianhang 2; Zuo, Zhili1 ; Kong, De-Xin 2,3
刊名	FUTURE MEDICINAL CHEMISTRY
	2019-04-01
卷号	11 期号:8 页码:801-816
关键词	BRS-3D monoamine oxidase selective inhibitors virtual screening
ISSN号	1756-8919
DOI	10.4155/fmc-2018-0596
通讯作者	Kong, De-Xin(dxkong@mail.hzau.edu.cn)
英文摘要	Aim: Due to the pivotal role in the oxidative deamination of monoamine neurotransmitters, two distinct monoamine oxidase (MAO) subtypes, MAO-A and MAO-B, present a significant pharmacological interest. Here, we reported a hierarchical and time-efficient ligand-based virtual screening strategy to identify potent selective and reversible MAO inhibitors. Result: A total of 130 compounds were assessed in dose-response biochemical assay against MAOs. Among them, 70 compounds were active with inhibition higher than 70%, involving 25 compounds with IC50 values less than 1 mu M. Conclusion: Our research demonstrated the validity of Biologically Relevant Spectrum (BRS-3D) in predicting subtype-selective ligands and afforded a novel highly efficient way to develop selective inhibitors in the early stage of drug discovery.
WOS研究方向	Pharmacology & Pharmacy
语种	英语
WOS记录号	WOS:000476571100003
内容类型	期刊论文
源URL	[http://ir.kib.ac.cn/handle/151853/68211]
专题	昆明植物研究所_植物化学与西部植物资源持续利用国家重点实验室
通讯作者	Kong, De-Xin
作者单位	1.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650201, Yunnan, Peoples R China 2.Huazhong Agr Univ, Coll Informat, Agr Bioinformat Key Lab Hubei Prov, Wuhan 430070, Hubei, Peoples R China 3.Huazhong Agr Univ, State Key Lab Agr Microbiol, Wuhan 430070, Hubei, Peoples R China
推荐引用方式 GB/T 7714	Wang, Dong,Li, Zhaoyang,Liu, Yi,et al. Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy[J]. FUTURE MEDICINAL CHEMISTRY,2019,11(8):801-816.
APA	Wang, Dong.,Li, Zhaoyang.,Liu, Yi.,Chen, Mo.,Chen, Nianhang.,...&Kong, De-Xin.(2019).Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy.FUTURE MEDICINAL CHEMISTRY,11(8),801-816.
MLA	Wang, Dong,et al."Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy".FUTURE MEDICINAL CHEMISTRY 11.8(2019):801-816.