Medication Rules and Mechanism of Action for the Treatment of Lung Abscess of Ancient Prescription Based on Data Mining and Network Pharmacology

Abstract

Background: Lung abscess is a purulent infection of the lung tissue that is caused by one or more pathogens. Traditional Chinese medicine (TCM) can effectively treat lung abscess and has certain advantages compared to antibiotics. Methods: The prescriptions for lung carbuncle in Zhong Hua Yi Fang were organized using Excel 2016, and the core drugs were identified on the basis of ancient and modern medical records. The effective compounds and targets of the core drug pairs were retrieved from TCMSP database, and the disease targets of lung abscess were retrieved from the Genecard, PharmGkb, OMIM and DrugBank databases. The drug-compound-target network was constructed using Cytoscape, and the intersecting targets of drugs and diseases were obtained using R. The protein-protein interaction (PPI) network was constructed using the STRING database and Cytoscape, and the core targets were obtained. The latter were functionally annotated by GO enrichment analysis and KEGG pathway analysis. AutoDockTools was used for molecular docking simulation. The results were visualized by Pymol software and TBtools software. Results: A total of 182 prescriptions for the treatment of lung abscess were identified, including 240 TCM formulations. The top 10 most frequently used drugs were licorice, Platycodon grandiflorum, Fritillaria, Panax ginseng, Semen Armeniacae Amarum, Mori Cortex, Coix seed, Poria cocos, Aster tataricus and Ophiopogon japonicus. The core drugs were licorice and P. grandiflorum. In addition, 99 active compounds of the core drug pair were screened, corresponding to 124 targets of lung abscess, and 23 core targets were identified, including MMP9, CASP3, PPARG and MYC among others. The core targets were enriched in 2150 biological processes, 52 cell components and 164 molecular functions in the GO analysis. Furthermore, KEGG enrichment analysis revealed that the core targets were associated with 174 pathways. Molecular docking of quercetin, luteolin and kaempferol with the core targets showed good binding activity. Conclusions: Licorice and P. grandiflorum inhibit inflammation, promote cell growth and regulate apoptosis in lung abscess by targeting the PI3K-Akt and AGE – RAGE signaling pathways, specifically CASP3, VEGFA, JUN, TP53, AKTI, etc. Our study provides theoretical reference for subsequent studies on the therapeutic effects of TCM on lung abscess.