Molecular modeling of interaction between delta opioid receptor and 3-methylfentanylisothiocyanate
文献类型：期刊论文
| 作者 | Rong, SB; Jiang, HL ; Chi, ZQ; Chen, KX; Zhu, YC; Ji, RY
|
| 刊名 | ACTA PHARMACOLOGICA SINICA
 |
| 出版日期 | 1997-05 |
| 卷号 | 18期号:3页码:219-224 |
| 关键词 | delta opioid receptors molecular models binding sites ligands fentanyl |
| ISSN号 | 0253-9756 |
| 文献子类 | Article |
| 英文摘要 | AIM: To construct a 3D structural model of delta opioid receptor (delta OR) and study its interaction with 3-methylfentanylisothiocyanate (SuperFIT). METHODS: Using the bacteriorhodopsin as a template, the 3D structure of delta OR was modeled; SuperFIT was docked into its inside. RESULTS: The interaction model between delta OR and (3R, 4S)-SuperFIT was achieved, in which the important binding sites possibly were Asp128, Ser106, Phe104, Tyr308, and Pro315. Asp128 formed the electrostatic and hydrogen-binding interactions with the protonated nitrogen on piperidine of the ligand. Ser106 formed the electrostatic interaction with the N atom of isothiocyano group of the ligand; whereas Phe104, Tyr308, and Pro315 formed the hydrophobic interactions with the S atom of isothiocyano group. In addition, there were some other interactions between delta OR and the ligand. CONCLUSION: The residues Phe104, Tyr308, Pro315, and Ser106 of delta OR are crucial to the delta selectivity of the ligand, which is beneficial for designing novel delta-selective ligand. |
| WOS关键词 | PROTEIN-COUPLED RECEPTORS ; CLONING ; FAMILY ; BRAIN |
| WOS研究方向 | Chemistry ; Pharmacology & Pharmacy |
| 语种 | 英语 |
| CSCD记录号 | CSCD:411907 |
| WOS记录号 | WOS:A1997WX76200008 |
| 出版者 | ACTA PHARMACOLOGICA SINICA |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274912]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Rong, SB |
| 作者单位 | CHINESE ACAD SCI,SHANGHAI INST MAT MED,SHANGHAI 200031,PEOPLES R CHINA. |
| 推荐引用方式 GB/T 7714 | Rong, SB,Jiang, HL,Chi, ZQ,et al. Molecular modeling of interaction between delta opioid receptor and 3-methylfentanylisothiocyanate[J]. ACTA PHARMACOLOGICA SINICA,1997,18(3):219-224. |
| APA | Rong, SB,Jiang, HL,Chi, ZQ,Chen, KX,Zhu, YC,&Ji, RY.(1997).Molecular modeling of interaction between delta opioid receptor and 3-methylfentanylisothiocyanate.ACTA PHARMACOLOGICA SINICA,18(3),219-224. |
| MLA | Rong, SB,et al."Molecular modeling of interaction between delta opioid receptor and 3-methylfentanylisothiocyanate".ACTA PHARMACOLOGICA SINICA 18.3(1997):219-224. |
入库方式： OAI收割
来源：上海药物研究所
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