Theoretical studies on opioid receptors and ligands. I. Molecular modeling and QSAR studies on the interaction mechanism of fentanyl analogs binding to mu-opioid receptor

doi:10.1002/(SICI)1097-461X(2000)78:4<285::AID-QUA11>3.0.CO;2-I

	Theoretical studies on opioid receptors and ligands. I. Molecular modeling and QSAR studies on the interaction mechanism of fentanyl analogs binding to mu-opioid receptor
	Jiang, HL; Huang, XQ ; Rong, SB ; Luo, XM; Chen, JZ ; Tang, Y ; Chen, KX; Zhu, YC ; Jin, WQ ; Chi, ZQ
刊名	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
	2000-06-15
卷号	78 期号:4 页码:285-293
关键词	fentanyl analogs mu-opioid receptor QSAR interaction mechanism binding energy
ISSN号	0020-7608
DOI	10.1002/(SICI)1097-461X(2000)78:4<285::AID-QUA11>3.0.CO;2-I
文献子类	Article
英文摘要	Based on our previous result of the three-dimensional model of the mu-opioid receptor, binding conformations of 13 fentanyl analogs and three-dimensional structures for the complexs of these analogs with mu-opioid receptor were constructed employing the molecular modeling method and our binding conformation search program for ligands (BCSPL). Energetic calculation and quantitative structure-activity relationship (QSAR) analysis indicated a good correlation between the calculated binding energies of: fentanyl analogs and their binding affinities, pK(i)'s and pK's, and analgesic activities, - log ED50's. Based on the threo-dimensional models, the possible interaction mechanism of fentanyl analogs with mu-opioid receptor can be illustrated and the available structure-activity relationship of these analgesic agents can be explained reasonably. (C) 2000 John Wiley & Sons, Inc.
WOS关键词	THROMBIN INHIBITORS ; OPIATE RECEPTOR ; OHMEFENTANYL ; SITE ; STEREOISOMERS ; PHARMACOLOGY ; SELECTIVITY ; AGONIST
WOS研究方向	Chemistry ; Mathematics ; Physics
语种	英语
出版者	WILEY
WOS记录号	WOS:000086774900011
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/274606]
专题	中国科学院上海药物研究所
通讯作者	Jiang, HL
作者单位	1.Shu Zhou Univ, Dept Chem, Suzhou 215006, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Jiang, HL,Huang, XQ,Rong, SB,et al. Theoretical studies on opioid receptors and ligands. I. Molecular modeling and QSAR studies on the interaction mechanism of fentanyl analogs binding to mu-opioid receptor[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2000,78(4):285-293.
APA	Jiang, HL.,Huang, XQ.,Rong, SB.,Luo, XM.,Chen, JZ.,...&Cao, Y.(2000).Theoretical studies on opioid receptors and ligands. I. Molecular modeling and QSAR studies on the interaction mechanism of fentanyl analogs binding to mu-opioid receptor.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,78(4),285-293.
MLA	Jiang, HL,et al."Theoretical studies on opioid receptors and ligands. I. Molecular modeling and QSAR studies on the interaction mechanism of fentanyl analogs binding to mu-opioid receptor".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 78.4(2000):285-293.