中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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

文献类型:期刊论文

作者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
出版日期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
DOI10.1002/(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
WOS记录号WOS:000086774900011
出版者WILEY
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.

入库方式: OAI收割

来源:上海药物研究所

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