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
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| 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 |
| 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 |
| 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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