基于网络药理学、分子对接探究蒿芩清胆汤治疗新型冠状病毒的作用机制研究

Network Pharmacology and Molecular Docking to Explore the Mechanism of Haoqin Qingdan Decoction in the Treatment of COVID-19

目的:运用网络药理学、分子对接探究蒿芩清胆汤治疗新型冠状病毒的作用机制,为临床运用蒿芩清胆汤治疗新冠肺炎提供理论依据。方法:通过TCMSP、PDB等数据库筛选蒿芩清胆汤中的中药有效成分及其作用靶点;通过Genecards、OMIMS数据库筛选出新型冠状病毒的疾病靶点;使用String数据库、Cytoscape3.7.2软件构建“药物-靶点-疾病”网络和核心靶点相互作用关系;通过R语言对潜在靶标进行KEGG富集和GO富集;通过Autodock vina等进行分子对接。结果:经筛选、去重挖掘出蒿芩清胆汤中化合物176个,344个药物靶点,COVID-19相关靶点259个,二者交集靶点54个,关键化合物涉及槲皮素、山奈酚、木犀草素、汉黄芩素和刺芒柄花素,关键靶点涉及IL6、TNF、MAPK1、STAT1、TP53、STAT3、MAPK14、AKT1等;GO富集分析共得到628个条目,KEGG通路富集共筛选出137条信号通路;分子对接结果显示,蒿芩清胆汤核心化合物与SARS-CoV-23CL水解酶和血管紧张素转化酶II都≤-5 KJ/mol。结论:蒿芩清胆汤能通过多成分、多靶点、多通路作用于新型冠状病毒。

Objective:to explore the mechanism of Haoqin Qingdan decoction in the treatment of novel coronavirus by means of network pharmacology and molecular docking,so as to provide theoretical basis for clinical application of Haoqin Qingdan decoction in treating COVID-19.Methods:the effective components and action targets of traditional Chinese medicine in Haoqin Qingdan decoction were screened by TCMSP and PDB databases;novel coronavirus's disease targets were screened by Genecards and OMIMS databases;the interaction relationship between drug-target-disease network and core targets was constructed by String database and Cytoscape3.7.2 software;KEGG enrichment and GO enrichment of potential targets were carried out by R language;molecular docking was carried out by Autodockvina.Results:176,344 drug targets,259 COVID-19 related targets and 54 overlapping targets were found in Haoqin Qingdan decoction.The key compounds were quercetin,kaempferol,luteolin,wogonin and formononetin.The key targets were IL6,TNF,MAPK1,STAT1,TP53,STAT3,MAPK14,AKT1 and so on.A total of 628 items were obtained by GO enrichment analysis,and 137 signal pathways were screened by KEGG pathway enrichment.The results of molecular docking showed that the core compound of Haoqin Qingdan decoction was less than-5 KJ/mol with SARS-CoV-23CL hydrolase and angiotensin converting enzyme II.Conclusion:Haoqin Qingdan decoction can act on novel coronavirus through multi-components,multi-targets and multi-pathways.