Molecular modeling of mu opioid receptor and receptor-ligand interaction
文献类型：期刊论文
| 作者 | Rong, SB; Zhu, YC; Jiang, HL ; Zhao, SR; Wang, QM; Chi, ZQ; Chen, KX; Ji, RY
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| 刊名 | ACTA PHARMACOLOGICA SINICA
 |
| 出版日期 | 1997-07 |
| 卷号 | 18期号:4页码:317-322 |
| 关键词 | mu opioid receptors molecular models ligands binding sites fentanyl structure-activity relationship |
| ISSN号 | 0253-9756 |
| 文献子类 | Article |
| 英文摘要 | AIM: To construct the 3D structural model of mu opioid receptor (mu OR) and study the interaction between mu OR and fentanyl derivatives. METHODS: The 3D structure of mu OR was modeled using the bacteriorhodopsin (bRh) as a template, in which the alignments of transmembrane (TM) of bRh and mu OR were achieved by scoring the alignment between the amino acid sequence of mu OR and the structure of bRh. The fentanyl derivatives were docked into the 7 helices of mu OR and the binding energies were calculated. RESULTS: (1) The receptor-ligand interaction models were obtained for fentanyl derivatives. (2) In these models, the fundamental binding sites were possibly Asp147 and His297. The negatively charged oxygen of Asp147 and the positively charged ammonium group of ligand formed the;potent electrostatic and hydrogen-binding interactions. Whereas the interactions;between the positively charged nitrogen of His297 and the carbonyl oxygen of ligand were weak. In addition, there were some R-R interactions between the receptor and the ligand. (3) The binding energies of the receptor-ligand complexes had a good correlation with the analgesic activities (-1g ED50) of the fentanyl derivatives. CONCLUSION: This model is helpful for understanding the receptor-ligand interaction and for designing novel mu OR selective ligands. |
| WOS关键词 | PROTEIN-COUPLED RECEPTORS ; OPIATE-RECEPTOR |
| WOS研究方向 | Chemistry ; Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:A1997XJ69800008 |
| 出版者 | ACTA PHARMACOLOGICA SINICA |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274897]  |
| 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,Zhu, YC,Jiang, HL,et al. Molecular modeling of mu opioid receptor and receptor-ligand interaction[J]. ACTA PHARMACOLOGICA SINICA,1997,18(4):317-322. |
| APA | Rong, SB.,Zhu, YC.,Jiang, HL.,Zhao, SR.,Wang, QM.,...&Ji, RY.(1997).Molecular modeling of mu opioid receptor and receptor-ligand interaction.ACTA PHARMACOLOGICA SINICA,18(4),317-322. |
| MLA | Rong, SB,et al."Molecular modeling of mu opioid receptor and receptor-ligand interaction".ACTA PHARMACOLOGICA SINICA 18.4(1997):317-322. |
入库方式： OAI收割
来源：上海药物研究所
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