基于UHPLC-Q-TOF/MS与网络药理学探讨抗奥合剂1号方防治COVID-19的作用机制

Study on the Mechanism of Kang’ao No.1 Mixture in Prevention and Treatment of COVID-19 Based on UHPLC-Q-TOF/MS and Network Pharmacology

目的:基于超高效液相色谱串联四极杆飞行时间质谱(UHPLC-Q-TOF/MS)、网络药理学及分子对接技术,探讨抗奥合剂1号方防治新型冠状病毒感染(COVID-19)的作用机制。方法:采用UHPLC-Q-TOF/MS对抗奥合剂1号方入血成分进行定性分析;采用网络药理学方法筛选抗奥合剂1号方活性成分、关键靶点并探讨作用机制。采用AutoDock软件对关键靶点及活性成分进行分子对接验证。结果:共鉴定抗奥合剂1号方入血成分31个,靶蛋白相互作用(PPI)分析筛选关键靶点105个,KEGG富集分析发现抗奥合剂1号方可能通过TNF、IL-17、PI3K-Akt等信号通路发挥抗COVID-19的作用。分子对接结果显示,关键靶点ALB、TNF、IL-6与抗奥合剂1号方中活性成分甘草酸、人参皂苷Rb1、阿魏酸结合良好。结论:抗奥合剂1号方可通过多成分、多靶点、多通路协同发挥防治COVID-19的作用。

Objective:To explore the mechanism of Kang’ao No.1 Mixture in prevention and treatment of COVID-19 based on UHPLC-Q-TOF/MS,network pharmacology and molecular docking technologies.Methods:Ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry(UHPLC-Q-TOF/MS)was used to qualitatively identify the constituents of Kang’ao No.1 Mixture migrated into blood.Network pharmacological methods were used to screen the active ingredients and key targets of Kang’ao No.1 Mixture and to explore their action mechanism.The AutoDock software was used for molecular docking analysis of key targets and active ingredients.Results:A total of 31 constituents of Kang’ao No.1 Mixture migrated into blood were identified,and 105 key targets were screened out by protein-protein interaction(PPI).KEGG enrichment showed that Kang’ao No.1 Mixture mtght play an anti-COVID-19 role through TNF,IL-17,PI3K-Akt and other pathways.Molecular docking results showed that key targets ALB,TNF and IL-6 could be well combined by core active constituents glycyrrhizic acid,ginsenoside Rb1 and ferulic acid,respectively.Conclusion:Kang’ao No.1 Mixture can play a role in the prevention and treatment of COVID-19 through multiple components,targets and pathways.