基于网络药理学及分子对接探究茵栀黄颗粒治疗肝纤维化的作用机制

运用网络药理学及分子对接方法，探讨茵栀黄颗粒治疗肝纤维化的作用机制。通过中药系统药理学数据库与分析平台，对茵栀黄颗粒中4味药材进行活性成分筛选，利用SwissTargetPrediction数据库进行靶点预测；在GeneCards数据库中进行检索，获取肝纤维化相关的靶点，构建维恩图；运用DAVID数据库进行GO(gene ontology)功能和KEGG(Kyoto encyclopedia of genes and genomes)通路富集分析，运用Cytoscape3.9.0软件绘制成分-靶点网络图和靶点-通路网络图，通过STRING数据库与Cytoscape软件构建蛋白质-蛋白质相互作用网络图，利用AutoDock Tools对关键活性成分和核心靶点进行分子对接，验证网络药理学分析结果。通过口服生物利用度和类药性参数筛选出茵栀黄颗粒中的43个活性成分，肝纤维化相关靶点111个；GO功能富集分析得到生物过程条目346个，细胞组成条目32个，分子功能条目76个；KEGG通路富集分析筛选得到96条(P<0.05)信号通路，主要涉及PI3K-Akt信号通路、乙型肝炎、丙型肝炎、TN...

Analysis of the mechanism of Yinzhihuang Granules in liver fibrosis treatment based on network pharmacology and molecular docking

This study discussed the mechanism of action of Yinzhihuang Granules in the treatment of liver fibrosis using network pharmacology and molecular docking and aimed to provide further information regarding its basic research and clinical application.The active ingredients of Yinzhihuang Granules were screened using the traditional Chinese medicine systems pharmacology databases and analysis platforms. The targets were predicted using SwissTargetPrediction. By searching through the GeneCards database, liver fibrosis-related targets were screened out. Venn diagrams,Gene Ontology(GO) function, and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment analysis were conducted using DAVID. Ingredient-target and target-pathway networks were mapped using Cytoscape3.9.0. Protein-Protein interaction networks were built with the help of STRING and Cytoscape3.9.0. AutoDock Tools were used to perform molecular docking between the key active ingredients and core targets to verify the results of the network pharmacology analysis.Through oral bioavailability and drug-likeness parameters, 43 active ingredients and 111 liver fibrosis-related targets were screened from Yinzhihuang Granules; 346 biological process, 32 cellular composition, and 76 molecular function entries were filtered out from the GO functional enrichment analysis; 96 (P<0.05) signaling pathways, which mainly involved the PI3K-Akt signaling pathway, hepatitis B, hepatitis C, TNF signaling pathway, etc, were screened form the KEGG pathway enrichment analysis; and molecular docking showed that β-sitosterol, luteolin, and kaempferol present in Yinzhihuang Granules have good affinity with the 6 core target proteins: STAT3, AKT1, IL-6, TNF, EGFR, and SRC.The results revealed that YinzhihuangGranules act on multiple targets, participate in the regulation of multiple pathways, and play a role in the treatment of liver fibrosis via activating anti-inflammatory pathways, inhibiting oxidative stress response, and inhibiting the activation of hepatic stellate cells. This study provides evidence for the further validation of the targets and pathways of Yinzhihuang Granules that are involved in the treatment of liver fibrosis.