3D-QSAR model of flavonoids binding at benzodiazepine site in GABA(A) receptors

doi:10.1021/jm000557p

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 新药研究国家重点实验室

	3D-QSAR model of flavonoids binding at benzodiazepine site in GABA(A) receptors
	Huang, XQ ; Liu, T ; Gu, JD; Luo, XM; Ji, RY ; Cao, Y ; Xue, H ; Wong, JTF ; Wong, BL ; Pei, G
刊名	JOURNAL OF MEDICINAL CHEMISTRY
	2001-06-07
卷号	44 期号:12 页码:1883-1891
ISSN号	0022-2623
DOI	10.1021/jm000557p
文献子类	Article
英文摘要	With flavone as a structural template, three-dimensional quantitative structure-activity relationship (3D-QSAR) studies and ab initio calculations were performed on a series of flavonoids. A reasonable pharmacophore model was built through CoMFA, CoMSIA, and HQSAR analyses and electrostatic potential calculations. A plausible binding mode for flavonoids with GABAA receptors was rationalized. On the basis of the commonly recognized binding site, the specific S1 and S2 subsites relating to substituent positions were proposed. The different binding affinities could be explained according to the frontier orbitals and electrostatic potential (ESP) maps. The ESP could be used as a novel starting point for designing more selective BZ-binding-site ligands.
WOS关键词	LIGANDS ; AFFINITY ; DERIVATIVES ; COMBINATORIAL ; CHEMISTRY ; LIBRARIES ; SUBTYPES ; RESIDUES ; FRAGMENT ; FAMILY
WOS研究方向	Pharmacology & Pharmacy
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000169047400005
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/274481]
专题	新药研究国家重点实验室中科院受体结构与功能重点实验室
通讯作者	Xue, H
作者单位	1.Hong Kong Univ Sci & Technol, Dept Biochem, Hong Kong, Hong Kong, Peoples R China 2.Naturon Ltd, Wanchai, Hong Kong, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai Inst Biol Sci,Ctr Drug Discovery & Design, State Key Lab Drug Res, Shanghai 200031, Peoples R China 4.Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Biol Chem & Cell Biol, Shanghai 200032, Peoples R China 5.Suzhou Univ, Suzhou 215006, Peoples R China
推荐引用方式 GB/T 7714	Huang, XQ,Liu, T,Gu, JD,et al. 3D-QSAR model of flavonoids binding at benzodiazepine site in GABA(A) receptors[J]. JOURNAL OF MEDICINAL CHEMISTRY,2001,44(12):1883-1891.
APA	Huang, XQ.,Liu, T.,Gu, JD.,Luo, XM.,Ji, RY.,...&Chen, KX.(2001).3D-QSAR model of flavonoids binding at benzodiazepine site in GABA(A) receptors.JOURNAL OF MEDICINAL CHEMISTRY,44(12),1883-1891.
MLA	Huang, XQ,et al."3D-QSAR model of flavonoids binding at benzodiazepine site in GABA(A) receptors".JOURNAL OF MEDICINAL CHEMISTRY 44.12(2001):1883-1891.