养精种玉汤治疗卵巢储备功能下降的物质鉴定及网络药理研究

Study on the Treatment of Diminished Ovarian Reserve with YangJing ZhongYu Decoction by Combination Identification of Substances with Network Pharmacology

目的 基于液相色谱-质谱联用技术(LC-MS/MS)、网络药理学与动物实验,探讨养精种玉汤治疗卵巢储备功能下降(DOR)的机制。方法 采用LC-MS/MS对化合物进行鉴定,口服生物利用度(OB)筛选。DrugBank、GenCards、OMIM数据库用于收集药物和疾病靶点信息,STRING平台用于获取蛋白相互作用信息,Metascape平台进行基因本体(GO)分析及京都基因与基因组百科全书(KEGG)信号通路富集分析。Cytoscape用于可视化网络,Autodock用于验证分子对接。结果 共鉴定出164个具有良好OB的化合物,预测出239个高度可靠的靶点。药物和疾病共同靶点与IL-8信号通路高度相关。富集分析显示NF-κB、PI3K等途径是潜在的机制,CDK6、GSK3B、INS、PTGS2、RXRA、EGFR、CXCL8、BCL2是潜在靶点基因,芹黄素具有最广泛的靶点信息。分子对接表明预测结果可信度较高(结合能<7.0 KJ·mol-1)。结论 养精种玉汤可通过多靶点、多途径调控IL-8信号通路,芹黄素是具有潜力的药物单体。

OBJECTIVE Based on liquid chromatography-mass spectrometry(LC-MS/MS)and network pharmacology,to explore the mechanism of YangJing ZhongYu Decoction in treating the diminished ovarian reserve(DOR).METHODS The compounds were identified by LC-MS/MS and screened by oral bioavailability(OB).DrugBank,GenCards and OMIM databases are used to collect drug and disease target information.STRING platform was used to obtain information about protein-protein interaction.Metascape platform is used for gene ontology(GO)analysis and Kyoto Encyclopedia of Gene and Genome(KEGG)signal pathway enrichment analysis.Cytoscape is used to visualize the network,and Autodock is used to verify molecular docking.RESULTS 164 compounds with good OB were identified and 239 highly reliable targets were predicted.The common target of drugs and diseases is highly correlated with IL-8 signaling pathway.Enrichment analysis shows PPAR,cAMP,NF-κB,PI3K and other pathways are potential mechanisms,and CDK6,GSK3B,INS,PTGS2,RXRA,EGFR,CXCL8,BCL2 are potential target genes.Apigenin has the most extensive target information.Molecular docking shows that the prediction results are reliable(binding energy<7.0 KJ·mol-1).CONCLUSION YangJing ZhongYu Decoction can regulate IL-8 signal pathway through multiple targets and pathways.Apigenin is a potential drug monomer.