基于网络药理学探寻银芩口服液治疗新型冠状病毒肺炎抑制机制的研究

Mechanism of Yin-Qin oral liquid for treatment of COVID-19 based on network pharmacology

目的探寻银芩口服液治疗儿童新型冠状病毒肺炎(Corona virus disease 2019,COVID-19)的潜在成分及作用机制。方法借助TCMSP和BATMAN-TCM数据库获取金银花、黄芩、柴胡、蝉蜕四味中药的活性成分和作用靶点。利用蛋白质数据库UniProt和人类基因数据库GeneCards进行靶点与基因的转换,借助Cytoscape3.7.2构建“活性成分-靶点”网络并进行拓扑分析,利用R软件进行GO和KEGG功能富集分析。结果银芩口服液共筛选出56个化合物和相应靶点266个,关键靶点涉及PTGS1、GSK3β、NCOA2、ESR2、ESR1等。GO富集共涉及237个生物过程、65种分子功能、54种细胞组成。KEGG通路66个条目,涉及网络神经信号传递通路、肿瘤相关通路、cAMP信号通路等。分子对接结果发现柴胡、黄芩、金银花中含有较多潜在抗COVID-19活性成分,其中以柴胡皂苷(A、D)、黄芩素、异黄蝶呤亲和力最强。结论银芩口服液中的有效成分可能通过抗病毒、抑制炎症因子、调节免疫等途径调控多条通路,为进一步阐明银芩口服液治疗新型冠状病毒肺炎的作用机制提供了研究方向。

Objective To explore the potential active components and molecular mechanism of Yin-Qin oral liquid(YQOL)for treatment of pediatric coronavirus pneumonia(COVID-19).Methods With the help of TCMSP and BATMAN-TCM platform obtaining honeysuckle,scutellaria baicalensis,bupleurum,cicada slough active chemical constituents and action targets.Through UniProt,GeneCards database convert Target and gene,and then Cytoscape3.7.2 was used to construct the“activetarget”networks and perform topological analysis,The core targets were analyzed by GO and KEGG functional enrichment analysis by R software.Results The network analysis indicated that 56 active ingredients affected 266 key target proteins,and the key targets involve PTGS1,GSK3β,NCOA2,ESR1,ESR2,etc.The function enrichment analysis of GO was involved in 237 biological processes(BP),54 cell components(CC),and 65 molecular function(MF).There are 66 items enriched in KEGG pathway,involving Neuroactive ligand-receptor interaction,cancer and cAMP signaling pathway,etc.Molecular docking revealed that bupleurum,scutellaria baicalensis and honeysuckle contained more potential anti-covid-19 active ingredients,and Bupleurum saponins(A,D),baicalin and isopterin have the strongest affinity.Conclusion The active compounds in YQOL may interfere multiple pathways through antivirus,inhibition of inflammatory factors and regulation of immunity and provide a research direction for elucidation of the anti-COVID-19 pharmacological mechanism of YQOL.