Molecular Targets and Mechanisms of Dayuan Decoction in the Treatment of Coronavirus Disease (COVID-19) based on Network Pharmacology and Molecular Docking
(2.Guangdong Provincial Hospital of Traditional Chinese Medicine, Guangzhou, Guangdong Province, China 510405)
【Abstract】 ObjectiveTo explore the molecular targets and mechanisms of Dayuan Decoction in the treatment of coronavirus disease (COVID-19) based on network pharmacology and molecular docking, so as to provide the reference for the treatment of COVID-19 with traditional Chinese medicine. Methods The TCMSP and Drugbank databases were used to retrieve the effective components and targets of Dayuan Decoction. The targets of COVID-19 were obtained by Gennecards and OMIM databases with “novel coronavirus pneumonia” as the keyword. Common targets for both were obtained through bioinformatics and evolutionary genomics systems. The target map of Dayuan Decoction in the treatment of COVID-19 was constructed based on Cytoscape3.7.2. The protein-protein interaction (PPI) network combined with the cytoHubb plug-in of Cytoscaape3.7.2 was used to explore the target correlations and figure out the most enriched targets. The GO and KEGG enrichment analysis of the targets for Dayuan Decoction in the treatment of COVID-19 was performed using R language. AutoDock 4.2 and PyMol were used for the docking of core components to targets and visualization. Results A total of 166 active components of Dayuan Decoction were obtained. There were 83 main components of Dayuan Decoction responsible for the treatment of COVID-19, mainly including quercetin from Fructus Tsaoko and Radix Glycyrrhizae and kaempferol from Anemarrhenae Rhizoma and Paeoniae Radix Alba. There were 203 targets for Dayuan Decoction, 253 targets for COVID-19, and 45 targets for COVID-19 treated by Dayuan Decoction. The main core targets were IL6, MAPK8, CASP3, IL10, and IL1 B. The treatment of COVID-19 by Dayuan Decoction involved 75 GO terms, mainly the cytokine receptor binding, and 148 KEGG pathways, mainly the AGE-RAGE signaling pathway in diabetic complications. The molecular docking results showed that quercetin, an important compound of Dayuan Decoction for the treatment of COVID-19, had good affinities with the core targets IL6, MAPK8, CASP3, IL10, and IL1 B. Conclusion Through network pharmacology and molecular docking analysis, the molecular targets and mechanism of Dayuan Decoction in the treatment of COVID-19 were revealed, which has provided the clinical and basic references for the treatment of COVID-19 with traditional Chinese medicine.
【Keywords】 Network pharmacology; Molecular docking; Dayuan Decoction; Coronavirus disease (COVID-19); Molecular target; Mechanism;
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