The Molecular Targets and Mechanisms of Mume Fructus in the Treatment of Radiation Induced Oral Mucositis Based on Network Pharmacology and Molecular Docking

Purpose The network pharmacology analysis and molecular docking were performed to explore the molecular targets and the pharmacological mechanisms of Mume Fructus (MF) in the treatment of radiation induced oral mucositis (RIOM). Methods Active ingredients in MF and their potential targets, as well as RIOM-associated targets were screened from public databases. The core targets and signaling pathways of MF against RIOM were determined by protein–protein interaction (PPI) network, Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis. The drug-ingredient-target network and target-pathway network were constructed. Subsequently, molecular docking was carried out to predict the binding activity between key active ingredients and core targets. Results A total of 8 active ingredients were screened from the corresponding databases. 112 potential targets were retrieved and bioinformatics analysis was performed to reveal the top 4 potential candidate agents and the top 10 core targets. GO and KEGG enrichment analysis showed that MF exerted excellent therapeutic effects on RIOM through several pathways, such as PI3K-Akt signaling pathway, Chemical carcinogenesis - reactive oxygen species, HIF-1 signaling pathway and NF-kappa B signaling pathway. Subsequently, molecular docking indicated that the main active ingredients in MF had optimal binding activities to the core protein targets. Conclusion This study preliminarily uncovered the multiple compounds and multiple targets of MF against RIOM using network pharmacology and molecular docking, which provided a new insight of the pharmacological mechanisms of MF in treatment of RIOM.