基于网络药理学和分子对接研究逍遥片治疗抑郁症的作用机制  

The mechanism study of Xiaoyao tablets in the treatment of major depression disorder based on network pharmacology and molecular docking

作　　者：邸敬 程刚[2] DI Jing;CHENG Gang(School of Life Sciences and Biopharmaceuticals,Shenyang Pharmaceutical University,Shenyang 110016,China;School of Pharmacy,Shenyang Pharmaceutical University,Shenyang 110016,China)

机构地区：[1]沈阳药科大学生命科学与生物制药学院,辽宁沈阳110016 [2]沈阳药科大学药学院,辽宁沈阳110016

出　　处：《中国药剂学杂志(网络版)》2025年第1期22-35,共14页Chinese Journal of Pharmaceutics:Online Edition

摘　　要：目的运用网络药理学研究逍遥片完整处方及化裁处方治疗抑郁症的作用机制,结合分子对接进行验证,对比两种处方结果是否存在差异,以期对逍遥片临床应用提供参考。方法通过TCMSP筛选药材的活性成分及活性成分对应靶点;在GeneCards、DrugBank、DisGeNET和OMIM数据库中检索抑郁症的靶点;使用Cytoscape分别构建“药材—成分—靶点”网络;在String数据库分别构建交集靶点PPI网络;运用Metascape数据库分别对交集靶点进行GO和KEGG富集分析;使用iGEMDOCK软件进行分子对接;将两种处方的结果进行对比分析。结果筛选得到逍遥片活性成分162个,成分对应靶点完整处方255个,化裁处方239个;抑郁症疾病靶点734个,疾病靶点与成分靶点的交集靶点,完整处方95个,化裁处方93个;GO分析,完整处方共富集1,704个条目,化裁处方共富集1,660个条目;KEGG分析,完整处方共富集197个条目,化裁处方共富集196个条目。结论逍遥片可能通过槲皮素、山奈酚和β-谷甾醇等成分作用于神经活性配体—受体相互作用、胆碱能突触、逆行内源性大麻素信号、cGMP-PKG信号通路、血清素能突触、色氨酸代谢等通路发挥抗抑郁作用;化裁处方与完整处方网络药理学结果无显著性差异。Objective To study the mechanism of complete formula of Xiaoyao tablets and abbreviated formula in the treatment of major depression disorder by using network pharmacology,combined with molecular docking,and compare whether there are differences in the results of the two formulas,for providing reference for the clinical application of Xiaoyao tablets.Methods The active ingredients of herbal materials and corresponding targets of active ingredients were screened by TCMSP;The targets of depression were searched in GeneCards,DrugBank,DisGeNET and OMIM databases;"Drug-API-target"network were constructed by Cytoscape respectively;The PPI network of intersection target was constructed in the String database;The GO and KEGG enrichment analysis of intersection targets were performed in Metascape database;The molecular docking was carried out using iGEMDOCK software;The results of the two formulas were compared and analyzed.Results 162 active ingredients were finally included,complete formula with 255 targets and abbreviated formula with 239 targets;734 disease targets for depression,95 intersection targets for complete formula and 93 for the abbreviated formula;For GO analysis,a total of 1704 items were enriched for complete formula,and 1660 items were enriched for the abbreviated formula,for KEGG analysis,197 items were enriched for complete formula,and 196 items for the abbreviated formula.Conclusion Xiaoyao tablets may exert antidepressant effects on neuroactive ligand-receptor interaction,cholinergic synapse,retrograde endocannabinoid signaling,cGMP-PKG signaling pathway,serotonergic synapse and tryptophan metabolism through quercetin,kaempferol,β-sitosterol.There was no significant difference in the network pharmacology results between the abbreviated and complete formula.

关 键 词：逍遥片 完整处方 化裁处方 抑郁症 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]