Traditional Chinese medicine (TCM) had demonstrated effectiveness in the prevention and control of COVID-19. Statistics showed that Ephedra and Glycyrrhiza were frequently used in the treatment of COVID-19. We hypothesized that the Ephedra-Glycyrrhiza drug pair is a potential choice for the treatment of COVID-19. Here, 112 active compounds were identified from Ephedra-Glycyrrhiza via network pharmacology approach. Ephedra-Glycyrrhiza pair enrichment analysis demonstrated that these compounds might participate in the cAMP, PI3K-Akt, JAK-STAT and chemokine signaling pathways, which had a high correlation with respiratory, nervous, blood circulation and digestive system-related diseases. Pathway analysis between Ephedra-Glycyrrhiza and COVID-19 showed that the key targets were TNF-α, IL2, FOS, ALB, and PTGS2. They might control PI3K-Akt signaling pathway to exert immune regulation, organ protection and antiviral effects. Molecular docking results showed that the active compounds from the Ephedra-Glycyrrhiza pair bound well to COVID-19 related targets, including the main protease (Mpro, also called 3CLpro), the spike protein (S protein), and the angiotensin-converting enzyme 2 (ACE2). The Molecular dynamics simulation was analyzed for the stability and flexibility of the complex. In conclusion, our study elucidated the potential pharmacological mechanism of Ephedra-Glycyrrhiza in the treatment of COVID-19 through multiple targets and pathways.
【저자키워드】 COVID-19, molecular docking, network pharmacology, ephedra, glycyrrhiza, 【초록키워드】 Treatment, ACE2, Diseases, S protein, immune regulation, Traditional Chinese medicine, ephedra, glycyrrhiza, antiviral effects, 3CLpro, molecular dynamics, protease, angiotensin-converting enzyme 2, chemokine, Pathway analysis, Spike protein, Molecular dynamics simulation, MPro, stability, Statistics, Effectiveness, pathway, target, targets, respiratory, enrichment analysis, TNF-α, flexibility, Prevention and control, Angiotensin-converting enzyme, pharmacological mechanism, TCM, Analysis, angiotensin, Jak-STAT, Pathways, FOS, digestive system, treatment of COVID-19, complex, Compound, high correlation, CAMP, these compounds, chemokine signaling pathways, PI3K, PTGS2, organ, blood circulation, approach, analyzed, the spike protein, demonstrated, these compound, digestive, IL2, ALB, docking result, PI3K-Akt signaling, 【제목키워드】 coronavirus disease, pharmacological mechanism, Chemical,