Study on the molecular mechanism of aster tataricus L. f. in the treatment of radiation pneumonitis based on Systems Pharmacology

Abstract Background: The occurrence of radiation pneumonia not only affects the efficacy of radiotherapy, but also seriously threatens the health of patients undergoing radiotherapy for lung cancer. Studies have suggested that feining granule is a potentially effective drug for the treatment of radiation pneumonitis, but its mechanism and the main components of its effect are still unclear. Our study used bioinformatics methods to analyze the main the main drug- aster tataricus L. f. in Feining granules, and study its main targets and pathways in the treatment of radiation pneumonia. Methods: Analyzed the effective drug components and targets of aster through the Traditional Chinese Medicine Systems Pharmacology (TCMSP) website. And obtained gene targets related to radiation pneumonia through the website of Online Mendelian Inheritance in Man (OMIM, https://www.omim.org/), Genecard (https://www.genecards.org/) and Disgenet (https://www.disgenet.org/home/). Protein–protein interaction (PPI), Go and Kegg analysis of the obtained drugs and gene-related targets were conducted. Verify the effects of small molecule drugs on corresponding targets by conducting molecular docking experiments Results: A total of 193 targets were identified for 13 molecules of aster tataricus L. f., and 897 genes were identified to be related to radiation pneumonia. Finally, we obtained 111 genes by crossing drug and disease related target genes. After PPI, Go and Kegg analysis, we found TP53, HSP90AA1, RELA, JUN, AKT1, MAPK1, TNF and IL-6 are the most critical genes, and these key genes were most focused on the gene ontologies of DNA-binding transcription factor, RNA polymerase II-specific DNA-binding transcription factor and protein serine/threonine kinase activity, and the pathways of lipids and atherosclerosis, advanced glycation end products and their receptors, and interleukin 17. Through molecular docking experiments, it was found that the small molecules of quercetin and luteolin bind tightly to Rela and jun proteins. Conclusion: Through this study, we reveal the mechanism of action of aster in the treatment of radiation pneumonia, and provides a basis for the research on the treatment of radiation pneumonia and the development of new pharmaceutical ingredients in aster tataricus L. f. Quercetin and luteolin may be effective small molecules for radiation pneumonitis