摘要
目的:利用网络药理学和分子对接探讨榅桲子对抗抑郁焦虑的作用机制,为维药榅桲子的开发提供新的思路和方向。方法:通过文献资料搜集榅桲子的化学成分,运用TCMSP数据库以生物利用度(OB)≥30%、类药性(DL)≥0.18为条件筛选出主要的活性成分,利用SwissTarget Prediction对榅桲子主要活性成分的靶点进行预测;在GeneCards和OMIM数据库中检索抑郁焦虑靶点,通过Venny得到成分与疾病的交集靶点,再利用Cytoscape3.10.1软件构建成分-靶点-通路可视化网络图。应用Autodock Vina软件将榅桲子的主要活性成分与抗抑郁焦虑相关靶点进行分子对接。结果:共筛选出3个关键活性成分,分别为槲皮素、山柰酚和齐墩果酸,分析得到的213个作用靶点,将其与抑郁焦虑疾病相关的2209个靶点进行交互,得到交集靶点80个,通过GO富集得到406个生物学功能,KEGG通路分析得到134条富集通路。分子对接结果显示,槲皮素、山柰酚和齐墩果酸与抑郁焦虑有效作用靶点结合力较稳定。结论:榅桲子中的槲皮素、山柰酚和齐墩果酸和通过作用于TNF、IL6、AKT1、ESR1、PTGS2、PPARG、BCL2、EGFR、MAPK3、GSK3B等靶点发挥抗抑郁焦虑作用,通过调控神经活性配体-受体相互作用信号通路、癌症的发病通路、内分泌抵抗通路、雌激素信号通路等发挥抗抑郁焦虑的作用。
Objective To explore the anti-depression and anti-anxiety mechanisms of Cydonia oblonga seeds using network pharmacology and molecular docking,to provide new insights for the development of the herb.Methods The chemical com⁃ponents of C.oblonga seeds were collected from literature,and the main active components were screened by the TCMSP.Targets for these active components were predicted using the SwissTargetPrediction.Depression and anxiety-related targets were retrieved from the GeneCards and OMIM.The overlapping targets between components and diseases were obtained through Venny,and a visual network diagram of components-targets-pathways was constructed using Cytoscape 3.10.1.Molecular docking was performed using AutoDock Vina for the main active components interacting with anti-anxiety and an⁃ti-depression targets.Results A total of 71 compounds were analyzed and identified,including flavonoids,terpenoids,or⁃ganic acids,amino acids,fats,and sugars.Three key active components were selected based on a bioavailability(OB)of≥30%and drug-likeness(DL)of≥0.18:ursolic acid,kaempferol,and quercetin.A total of 213 action targets were ob⁃tained and intersected with 2209 targets related to depression and anxiety,resulting in 80 overlapping targets.GO enrich⁃ment analysis revealed 406 biological functions,while KEGG pathway analysis identified 134 enriched pathways.The molecular docking results indicated strong binding of quercetin,kaempferol,and ursolic acid with effective targets related to depression and anxiety.Conclusion Quercetin,kaempferol,and ursolic acid in C.oblonga seeds exert anti-anxiety and anti-depression effects by acting on targets including TNF,IL6,AKT1,ESR1,PTGS2,PPARG,BCL2,EGFR,MAPK3,and GSK3B,and through regulating neuroactive ligand-receptor interaction,cancer pathogenesis,endocrine resistance,and estrogen signaling pathways.
作者
李珍
艾尼扎提·艾热提
游佩进
陈沫
郝娟
LI Zhen;AINIZHATI·Aireti;YOU Pei-jing;CHEN Mo;HAO Juan(Xinjiang Huachun Biological Pharmaceutical Co.Ltd,Urumqi,Xinjiang 830000,China)
出处
《湖北医药学院学报》
2025年第6期719-724,共6页
Journal of Hubei University of Medicine
关键词
榅桲子
网络药理学
抑郁焦虑
分子对接
Cydonia oblanga seeds
Network pharmacology
Depression and anxiety
Molecular docking
