摘要
目的运用网络药理学和分子对接技术探究养精种玉汤治疗不孕症的潜在作用机制。方法使用TCMSP检索养精种玉汤的有效成分和作用靶点。通过GeneCards、OMIM、PharmGkb、Drugbank、Therapeutic Target Database数据库收集疾病靶点。运用Cytoscape3.9.0软件构建药物-有效成分-疾病-靶点网络和蛋白相互作用网络。利用David v6.8数据库对交集靶点进行GO富集分析和KEGG通路富集分析。随后使用AutoDockvina软件对核心蛋白作用靶点进行分子对接,并用Pymol软件进行结果展示。结果筛除重复后,养精种玉汤中共有31个有效成分,有效成分靶点共有94个,养精种玉汤治疗不孕症的核心蛋白作用靶点共有6个,核心靶点蛋白主要涉及血管收缩的调控、脂多糖反应、一氧化氮生物合成的调控、雌二醇的反应、过氧化氢的反应等生物过程,主要与类固醇、炎症、血管信号通路相关。结论养精种玉汤治疗不孕症的潜在作用机制是由于β-谷甾醇、(+)-儿茶素、豆甾醇、山奈酚、羟基芫花素、2,6,10,14,18-五甲基-2,6,10,14,18-戊烯、四氢鸭脚木碱、扁桃醇、角豆蔻酮等有效成分作用于AKT1、ESR1、JUN、PTGS2、AHR及CASP3等靶点调节多条信号通路而发挥作用,为进一步深入研究其作用机制奠定了基础。
Objective To explore the potential mechanism of Yangjing Zhongyu Decoction in treatment of infertility by using network pharmacology and molecular docking.Methods TCMSP was used to search the effective components and targets of Yangjing Zhongyu Decoction.Disease targets were collected through GeneCards、OMIM、PharmGkb、Drugbank、Therapeutic Target Database databases.Cytoscape 3.9.0 software was used to construct drug-component-disease-target network and protein interaction network.Using David v6.8 database for GO enrichment analysis and KEGG pathway enrichment analysis of intersection targets.AutoDockvina software was used for molecular docking of core protein targets,and Pymol software was used to display the results.Results After screening out the duplicates,Yangjing Zhongyu Decoction has 31 active components,94 active component targets and 6 core protein targets for treatment of infertility,the core target proteins are mainly involved in the regulation of vasoconstriction,lipopolysaccharide reaction,regulation of nitric oxide biosynthesis,estradiol reaction,hydrogen peroxide reaction and other biological processes,it is mainly related to steroid,inflammation and vascular related signaling pathways.Conclusion The study shows that the potential mechanism of Yangjing Zhongyu Decoction in treatment of infertility is due toβ-sitosterol,(+)-catechin,Stigmasterol,Kaempferol,Hydroxygenkwanin,2,6,10,14,18-pentamethylicosa-2,6,10,14,18-pentaene,Tetrahydroalstonine,Mandenol,Cornudentanone and other active components play a role in regulating multiple signal pathways at AKT1,ESR1,JUN,PTGS2,AHR and CASP3,laying a foundation for further study of its mechanism.
作者
王晨
汪娟
李小林
白妍
王芳
WANG Chen;WANG Juan;LI Xiao-lin(College of integrated Chinese and Western medicine,Gansu University of Chinese Medicine,Lanzhou 730000,China)
出处
《中国处方药》
2023年第3期1-7,共7页
Journal of China Prescription Drug
基金
中国反复妊娠丢失临床诊断标准的建立多中心研究项目(071100132)。
关键词
网络药理学
分子对接
养精种玉汤
不孕症
潜在靶点
作用通路
Network pharmacology
Molecular docking
Yangjing Zhongyu Decoction
Infertility
Potential targets
Pathway
