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5-HT1A是治疗焦虑症、抑郁症和疼痛等精神类疾病的重要靶点。近年来寻找5-HT1A受体配体以及相关药物的发现,一直是研究的热点。本文首先采用同源模建的方法构建了一个5-HT1A受体模型,并通过与MP349进行分子对接研究,得到了一个可靠的受体-配体结合模式。在此基础上,建立了一个基于受体的药效团模型,该药效团模型包含许多配体和受体相互作用的重要特征并在后续的虚拟筛选实验中验证了这个药效团模型检验真正的5-HT1A受体配体的能力。本研究结果可用于指导今后5-HT1A配体的合成改造以及新的先导化合物的发现。
5-HT1A is an important target for the treatment of psychiatric disorders such as anxiety, depression and pain. In recent years, the search for 5-HT1A receptor ligands and related drugs found, has been a research hot spot. In this paper, a 5-HT1A receptor model was constructed by homology modeling and a reliable receptor-ligand binding mode was obtained by molecular docking with MP349. Based on this, a receptor-based pharmacophore model was established, which contains many important characteristics of ligand-receptor interaction and validates this pharmacophore model test in subsequent virtual screening experiments True 5-HT1A receptor ligand capacity. The results of this study can be used to guide the future synthesis of 5-HT1A ligands and the discovery of new lead compounds.