Bioinformatics and Network Pharmacology and Molecular Docking-Based Exploration of the Key Targets and Potential Mechanisms of Action of Leucaena Leucocephala-Kawabata for the Treatment of Neocoronaryngitis Elegans

OBJECTIVE: To explore the key targets and potential mechanisms of action of C. alba and C. glabra in the treatment of C. neoformans through bioinformatics, network pharmacology and molecular docking, and to elucidate the main targets and signaling pathways that produce therapeutic effects. METHODS: The dataset GSE164805 was obtained from the Gene Expression Omnibus (GEO) database, and the limma R package was used to search for differentially expressed genes (DEGs) between normal patient samples and COVID-19 patient samples, and the DEGs were subjected to gene ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) signaling pathway enrichment. The DEGs were analyzed, and the DEGs were combined with drug targets and imported into the Gene/Protein Interaction Search Tool String database to form a protein-protein interaction (PPI) network. The PPI network was screened for functional modules using Cytoscope software, and the genes with the top 5 Degree values were defined as core genes. Subsequently, immune cell infiltration analysis was performed on the disease dataset to explore immune cell infiltration in COVID-19 patients. Finally, MOE software was applied to complete molecular docking. RESULTS: Based on the dataset GSE164805, 4651 differentially expressed genes were obtained from the screening, and Luteinum vulgare contained 20 active components and 13 active components of Chuanbeimu, which corresponded to 652 targets, and 103 potential targets of action. protein interaction network analysis showed that SRC, PTGS2, NFKBIA, CDC42, and IGF1R were the core targets, and drug-target-constituent-disease network analysis showed Luteanin, Berberine, (S)-Canadine as core compounds. Immune cell infiltration results showed that Plasma cells, T cells and other immune cells were highly expressed in COVID-19 patient samples, and T cells CD8 and other places. The molecular docking results showed that the core protein showed good binding ability (binding energy <-5.5 kcal-mol-1) with the core compounds. CONCLUSION: The active ingredient targets and pathways of action in C. alba and C. kawakawa showed significant enrichment in counteracting inflammatory responses and reversing airway remodeling, which is consistent with the mechanism of action for the treatment of neocoronary pneumonia, and has a promising prospect for development in the prevention and treatment of neocoronary pneumonia.