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对芬太尼、３－甲基芬太尼的４个以及羟甲芬太尼的８个立体异构体进行了系统构象搜寻，并用比较分子力场分析（ＣｏＭＦＡ）方法研究其三维定量构效关系（３Ｄ－ＱＳＡＲ），从中得到６组与预测能力极高的ＣｏＭＦＡ模型相对应的可能活性构象．将上述６组可能活性构象分别对接到事先构建的μ阿片受体模型中，得到１组可能性最大的活性构象；且不是最低能量构象．依此研究配基－受体相互作用关系和设计μ阿片受体高选择性配基都很有价值
Four stereoisomers of fentanyl, 4-methyl-fentanyl and 3 mefenpyrine were systematically searched for conformational conformation, and the three-dimensional quantitative structure-activity analysis was performed by comparative molecular force field analysis (CoMFA) Relationship (3D-QSAR), from which 6 possible active conformations corresponding to the CoMFA model with very high predictive power were obtained. The six possible active conformations were respectively docked into the pre-constructed mu opioid receptor model to obtain one group of the most likely active conformations; and not the lowest energy conformation. Based on this study ligand-receptor interactions and the design of mu opioid receptor highly selective ligands are valuable