基于网络药理学和分子对接探究桂枝汤治疗新冠肺炎合并变应性鼻炎的有效成分和分子靶点

目的探究桂枝汤治疗COVID-19合并变应性鼻炎的有效成分和分子靶点。方法从TCMSP、GeneCards数据库中筛选与桂枝汤、变应性鼻炎、COVID-19相关的潜在靶点。通过Draw Venn Diagram网站、String数据库、Cytoscape软件得到药物和疾病的共有靶点,生成PPI网络及“中药-活性成分-靶点”网络,并根据度值筛选核心靶点及关键成分。运用Metascape、KEGG数据库进行GO和KEGG富集分析。利用分子对接证实核心靶点与关键成分之间的亲和力。结果共筛选出127个桂枝汤的有效成分,其中有108个成分可与52个共有靶点结合并发挥治疗作用。共有靶点主要富集在1523个GO条目及145条KEGG通路中。分子对接证实核心靶点能自发地与关键成分结合。结论桂枝汤主要通过黄酮类、植物甾醇类、酚类等活性成分与共有靶点(IL-6、TNF、MAPK3等)的结合,来参与病毒、免疫、炎症相关信号通路和生物细胞过程的调节,最终达到治疗COVID-19与变应性鼻炎的目的。

Exploring effective components and molecular targets of Guizhi decoction for treatment of COVID-19 combined with allergic rhinitis based on network pharmacology and molecular docking

Aim To explore the effective components and molecular targets of Guizhi decoction in treating COVID-19 combined with allergic rhinitis.Methods The potential targets associated with Guizhi decoction,allergic rhinitis and COVID-19 were screened from TCMSP and GeneCards databases.Draw Venn Diagram website,String database,and Cytoscape software were used to obtain the common targets of drugs and diseases,followed by generation of PPI network and“herbal-active component-target”network as well as screening of core targets and key components based on the degree value.Metascape and KEGG databases were used for GO and KEGG enrichment analysis.Molecular docking was utilized to validate the affinity between the core targets and the key components.Results A total of 127 effective components of Guizhi decoction were screened,of which 108 components could combine with 52 common targets to exert the therapeutic effects.Common targets were mainly enriched in 1523 GO terms and 145 KEGG signaling pathways.Molecular docking confirmed that the core targets could spontaneously combine with key components.Conclusions Guizhi decoction is mainly involved in the regulation of viral,immune and inflammation-related signaling pathways and biological cellular processes through the binding of active components such as flavonoids,phytosterols and phenols to common targets(IL-6,TNF,MAPK3,etc.),ultimately achieving the goal of treating COVID-19 and allergic rhinitis.