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目的：构建μ阿片受体（μＯＲ）的三维结构模型并研究它与芬太尼衍生物的相互作用．方法：以细菌视紫红质为模板，模拟μＯＲ的三维结构；然后，将芬太尼衍生物对接到μＯＲ的七个α螺旋束之内，并计算结合能．结果：（１）得到受体－配基作用模型．（２）模型中，基本结合位点可能是Ａｓｐ１４７和Ｈｉｓ２９７．Ａｓｐ１４７与配基的正电性铵基形成强的静电和氢键相互作用，这种作用在Ｈｉｓ２９７和配基的羰基Ｏ原子之间较弱．受体、配基间还存在某些π－π相互作用．（３）受体配基结合能与芬太尼衍生物的镇痛活性间有良好的相关性．结论：模型有助于理解受体配基的相互作用和设计新的阿片μ选择性配基．
Objective: To construct the three-dimensional structure model of mu opioid receptor (μOR) and study its interaction with fentanyl derivatives. METHODS: Bacteriorhodopsin was used as a template to simulate the three-dimensional structure of μOR. The fentanyl derivative was then docked into the seven α-helix bundles of μOR and the binding energy was calculated. Results: (1) Receptor-ligand interaction model was obtained. (2) In the model, the basic binding sites may be Asp147 and His297. Asp147 forms a strong electrostatic and hydrogen-bonding interaction with the positively charged ammonium group of the ligand, which is weaker between His297 and the carbonyl O atom of the ligand. There are some π-π interactions between receptors and ligands. (3) There is a good correlation between the receptor ligand binding activity and analgesic activity of fentanyl derivatives. CONCLUSIONS: The model helps to understand the receptor-ligand interactions and to design a new opiate μ-selective ligand.