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目的:构建δ阿片受体(δOR)结构模型并研究它与异硫氰基3-甲基芬太尼(SuperFIT)的相互作用.方法:以细菌视紫红质为模板,模拟δOR的结构,并将SuperFIT对接于其内.结果:得到δOR-(3R,4S)-SuperFIT作用模型;其中,重要结合位点可能是Asp128,Ser106,Phe104,Tyr308及Pro315.Asp128与配基哌啶环上质子化氮原子形成强的静电和氢键相互作用;Ser106与配基异硫氰基N原子形成静电作用;Phe104,Tyr308及Pro315与异硫氰基S原子形成疏水作用.结论:Phe104,Tyr308,Pro315及Ser106对配基的δ选择性极重要,这将有利于设计新的δ选择性配基.
OBJECTIVE: To construct the δOR structure model and study its interaction with 3-methyl-fentanyl (SuperFIT) .METHODS: The structure of δOR was simulated by using bacteriorhodopsin as template SuperFIT was docked in it.Results: The model of δOR- (3R, 4S) -SuperFIT was obtained, in which the important binding sites were Asp128, Ser106, Phe104, Tyr308 and Pro315.Asp128 protonated Nitrogen atoms formed strong electrostatic interactions and hydrogen bonding interactions; Ser106 formed an electrostatic interaction with ligand isothiocyanato N atoms; Phe104, Tyr308 and Pro315 formed hydrophobic interactions with isothiocyanato S atoms.Conclusion: Phe104, Tyr308, Pro315 and The δ selectivity of ligands for Ser106 is of great importance, which will facilitate the design of new δ-selective ligands.