Molecular modeling of mu opioid receptor and receptor-ligand interaction

	Molecular modeling of mu opioid receptor and receptor-ligand interaction
	Rong, SB; Zhu, YC; Jiang, HL; Zhao, SR; Wang, QM; Chi, ZQ; Chen, KX; Ji, RY
刊名	ACTA PHARMACOLOGICA SINICA
	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
出版者	ACTA PHARMACOLOGICA SINICA
WOS记录号	WOS:A1997XJ69800008
内容类型	期刊论文
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.