Multi-targeted mechanisms of Danzhen oil against radiation esophagitis based on network pharmacology and molecular docking

WANG Kai; ZHENG Jin; ZHOU Xingyu; ZHANG Jin

doi:10.13276/j.issn.2097-1656.2026.07.012

Abstract：Objective To systematically investigate the multi-targeted mechanisms of Danzhen oil in treating radiation esophagitis based on network pharmacology and molecular docking.Methods Active components of Danzhen oil were retrieved from the China National Knowledge Infrastructure.Component screening was performed based on the criteria of OB ≥30％and DL≥0.01,and a"drug-component-target-disease"interaction network was constructed.The STRING database was used to build a protein-protein interaction(PPI)network,from which core targets were screened,followed by GO functional annotation and KEGG pathway enrichment analysis.Molecular docking was further performed to validate the binding affinity between core components and key targets.Results A total of 7 key active components,including dibutyl phthalate(Degree=52),were identified.PPI network analysis yielded 109 nodes,and 12 core targets including GSK3B,EGFR,and PTGS2 were determined through two rounds of screening.GO/KEGG enrichment analysis showed that these targets were significantly enriched in 23 biological processes,including the IL-17 signaling pathway,TNF signaling pathway(P＜0.01),and regulation of apoptosis.Molecular docking verification indicated that the binding energies between core components and targets ranged from-30.1 to-20.1 kJ/mol,with Proline exhibiting the lowest binding energy with ACE(-30.1 kJ/mol)and dibutyl phthalate binding to PTGS2 with a binding energy of-26.8 kJ/mol.Conclusion This study reveals for the first time the molecular mechanism by which Danzhen oil regulates inflammatory responses through synergistic"multi-component,multi-target,multi-pathway"actions,providing a theoretical basis for its clinical application.Further in vitro and in vivo experiments are required to validate its pharmacological effects.