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近年来的研究表明,去甲肾上腺素(NE)能系统和5-羟色胺(5-HT)能系统可能共同参与了抑郁症的发病机制.采用Catalyst软件的Hypogen方法,利用22个不同结构类型的5-HT重摄取抑制剂和19个不同结构类型和活性的NE重摄取抑制剂分别建立了5-HT药效团模型和NE药效团模型,它们的相关系数分别为0.935,0.844,这表明所得到的模型能较好地表征重摄取抑制剂化合物的特征;此外,我们还选择了四种不同活性的预测集分别对所建立的药效团模型进行检验,结果表明所建立的药效团模型具有较好的预测能力.对这两个药效团模型进行了比较分析,其结果可以为设计高活性的双重5-HT和NE重摄取抑制剂提供依据.
In recent years, studies have shown that norepinephrine (NE) energy system and serotonin (5-HT) system may participate in the pathogenesis of depression.Using the Catalyst software Hypogen method, the use of 22 different types of structure The 5-HT reuptake inhibitors and 19 NE reuptake inhibitors of different structure types and activities established the 5-HT pharmacophore model and the NE pharmacophore model, respectively, and their correlation coefficients were 0.935 and 0.844, respectively, indicating that The obtained model can better characterize the reuptake inhibitor compounds. In addition, we also selected four different activity prediction sets to test the established pharmacophore model respectively. The results showed that the established pharmacophore The model has good predictive ability.The comparative analysis of these two pharmacophore models can provide the basis for the design of highly active dual 5-HT and NE reuptake inhibitors.