基于网络药理学及生物信息学研究“金花清感颗粒”治疗新型冠状病毒肺炎的潜在靶点及机制

Study on Potential Targets and Mechanisms of Jinhua Qinggan Granules(金花清感颗粒)Treating COVID-19 Based on Network Pharmacology and Bioinformatics

目的利用网络药理学及生物信息学预测"金花清感颗粒"治疗新型冠状病毒肺炎的分子作用机理。方法依托中药系统药理学数据库和分析平台(Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,TCMSP)及中药分子机制的生物信息学分析工具(A Bioinformatics Analysis Tool for Molecular Mechanism of Traditional Chinese Medicine,BATMAN-TCM)筛选金花清感颗粒的活性成分及作用靶点;借助GeneCards数据库筛选新型冠状病毒肺炎的疾病靶点,绘制Venn图,构建药物-疾病"活性成分-作用靶点"网络图,绘制蛋白互作网络(PPI),完成GO和KEGG富集分析,进一步用分子对接来验证和筛选靶点。结果研究共筛选得到槲皮素、木犀草素、山柰酚等168个活性成分,分别作用于白细胞介素受体、丝裂原活化蛋白激酶受体等53个相关靶点;GO富集分析显示金花清感颗粒的活性成分主要涉及抗炎、免疫、改善血流动力学、调控细胞凋亡和细胞增殖等生物学过程。KEGG富集通路显示金花清感颗粒作用于COVID-19主要为抗病毒通路等;分子对接进一步验证了金花清感颗粒活性成分与COVID-19核心靶点之间的相关性。结论金花清感颗粒治疗COVID-19主要通过多成分多靶点多通路起作用,可能为后续临床治疗防控COVID-19提供新的思路。

Objective To predict the mechanism of Jinhua Qinggan Granules(金花清感颗粒)treating COVID-19 by network pharmacology and bioinformatics.Methods Relying on the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP)and A Bioinformatics Analysis Tool for Molecular mechanism of Traditional Chinese Medicine(BATMAN-TCM),the active ingredients and targets of Jinhua Qinggan Granules were filtered.The known COVID-19 targets were selected by GeneCards database.Venn diagram was drawn up,and the network map of drug active ingredients target-disease targets was constructed.The-protein interaction network(PPI)was built,and Gene Ontology(GO)function enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were completed.The molecular docking was used to verify and screen targets.Results A total of 168 active ingredients,such as quercetin,luteolin and kaempferol,were screened out and had impact on 53 related targets,such as interleukin receptor and mitogen activated protein kinase receptor,respectively.GO enrichment analysis showed that the active ingredients of Jinhua Qinggan Granules mainly involved in biological processes,such as anti-inflammation,immunity,improvement of hemodynamics,regulation of cell proliferation and apoptosis.KEGG pathway enrichment analysis showed that the main effect on COVID-19 was antiviral pathway,and molecular docking further confirmed the correlation between the active ingredients of Jinhua Qinggan Granules and COVID-19 core target.Conclusion Jinhua Qinggan Granules works mainly through multi-ingredients,multi-target and multi-channel when treating COVID-19,which may provide new ideas for the follow-up clinical treatment of COVID-19.