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目的：建立非肽类κ阿片受体激动剂的药效基团．方法：从ＭＤＬＭＤＤＲ数据库中选出五个高活性非肽类κ阿片受体激动剂，以四氢吡咯环Ｎ原子和乙酰胺基团为叠加点，用分子模构法建立非肽类κ阿片受体激动剂的药效基团．结果：四氢吡咯环、乙酰胺的羰基和与乙酰胺相连的疏水基团为非肽类κ阿片受体激动剂共同结构特征．推测受体Ａｓｐ１３８与四氢吡咯环的Ｎ原子构成氢键，Ｓｅｒ１８７可能与激动剂的乙酰胺羰基以氢键形式相作用．与乙酰胺相连接的疏水性基团可能与受体有疏水作用．结论：建立的药效基团有助于设计新型高效κ阿片受体激动剂
Objective: To establish a pharmacophore of non-peptide κ opioid receptor agonist. METHODS: Five highly active non-peptide κ opioid receptor agonists were selected from the MDLMDDR database. The non-peptide κ opioid receptor was established by molecular modeling using the pyrrolidine ring N atom and the acetamide group as a stacking point A pharmacokinetic pharmacophore. RESULTS: Tetrahydropyrrole ring, the carbonyl group of acetamide, and the hydrophobic group attached to acetamide are common structural features of non-peptide κ opioid receptor agonists. It is speculated that the Asp138 and hydrogen atom of the tetrahydropyrrole ring form a hydrogen bond, Ser187 may interact with the acetamide carbonyl of the agonist in a hydrogen bond form. Hydrophobic groups attached to acetamide may have hydrophobic interactions with the receptor. Conclusion: The established pharmacophores help to design a novel and highly effective κ opioid receptor agonist