Investigating the Potential Bioactive Components of Qing-Fei-Pai-Du Decoction Against COVID-19 in Diabetes/Diabetic Patients Based on Network Pharmacology and Molecular Docking

ABSTRACT

The network pharmacological regulation mechanism has been studied in which Qing-Fei-Pai-Du Decoction (QFPDD) can be used for treating diabetic patients suffering from coronavirus disease 2019 (COVID-19). In this study, we retrieved the target genes of QFPDD along with its effective components from the Traditional Chinese medicine systems pharmacology database. The target genes of diabetes and COVID-19-associated diseases were searched based on the GeneCards database, and the co-target genes of QFPDD were obtained. The target genes were analyzed using the Gene Ontology and the Kyoto Encyclopedia of Genes and Genomes. Cytoscape software was used for constructing the "herb-ingredient-target" network. Then, the co-target genes were imported into the Metascape database to analyze protein-protein interaction. Based on the results of the analysis of the hub genes from each database, the key target genes and the active components of QFPDD effective for treating diabetic COVID-19 patients were obtained. The crystal structures of the key target genes were retrieved from the protein data bank database, and molecular docking (MD) was performed using the AutoDock Tool, PyMoL, Chen3D, and other software. In total, 305 active ingredients and 274 target genes were identified among 19 traditional Chinese medicines present in QFPDD. We found 4585 COVID-19 target genes, 16 660 diabetes target genes, and 60 drug-disease target genes. The results of the Gene ontology and Kyoto Encyclopedia of Genes and Genomes analyses showed that the main function of these co-target genes was immune regulation. Additionally, protein interaction analysis and cluster analysis were performed to obtain a protein interaction network, and 3 core proteins and 4 core active components were found. According to the results of MD, the main effective components (quercetin, kaempferol, and wogonin) present in QFPDD were found to bind strongly to the receptor. The main active components of QFPDD were effective in treating diabetes complicated with COVID-19 through their actions on multiple biological pathways.