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以具有5-HT再摄取/5-HT1A双重活性化合物为训练集分子,构建药效团模型,设计合成了8个未见文献报道的芳基哌嗪苯并噁嗪类新化合物,结构经1H NMR及HR-MS分析确证。5-HT再摄取和5-HT1A受体结合实验显示,VI1和VI7为5-HT再摄取/5-HT1A双重活性化合物。VI1和VI7可作为先导结构指导后续活性新化合物的设计和合成研究。
A 5-HT reuptake / 5-HT1A dual-active compound was used as a training set molecule to construct a pharmacophore model. Eight novel aryl piperazine benzoxazin compounds were designed and synthesized. The structures of the compounds were characterized by 1H NMR and HR-MS analysis confirmed. 5-HT reuptake and 5-HT1A receptor binding experiments show that VI1 and VI7 are 5-HT reuptake / 5-HT1A dual-active compounds. VI1 and VI7 serve as lead structures to guide the design and synthesis of new compounds with subsequent activity.