An exploratory study on the molecular targets and interaction mechanisms of citri reticulatae pericarpium (CRP) in the treatment of chronic obstructive pulmonary disease (COPD) based on GEO combined with bioinformatics

• CRP's 10 bioactive compounds identified via UPLC-Q-TOF-MS. • Core targets (AKT1, TNF, EGFR) linked to HIF-1/NF-κB pathways. • GEO-validated targets showed high COPD diagnostic value (AUC>0.8). • Molecular docking revealed strong binding (–10.1 kcal/mol). • CRP compounds mimic positive drugs in binding COPD targets. Chronic obstructive pulmonary disease (COPD) is one of the diseases with the highest morbidity and mortality rates in the world, and has received great attention from the global healthcare system. Citri reticulatae pericarpium (CRP) has the effect of relieving cough and reducing phlegm, and has significant therapeutic effects in the treatment of COPD, but its mechanism of action is still unclear. In this paper, the chemical composition of CRP was identified by ultra-high performance liquid chromatography with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) and the mechanism of action of CRP in the treatment of COPD was elucidated by data mining combined with bioinformatics. Studies have shown that CRP mainly regulates signaling pathways such as hypoxia-inducible factor 1 (HIF-1), nuclear factor- κ B (NF- κ B), and vascular endothelial growth factor (VEGF), and treats COPD through anti-inflammation and regulating oxygen homeostasis in the body. Its main targets include ESR1, CCNB1, ABCB1, etc. These targets have the potential to diagnose COPD (AUC > 0.8). Molecular docking showed that the components of CRP bind tightly to the target (binding energy < –6.7 kcal/mol). This study systematically reveals the molecular mechanism of CRP in treating COPD through the synergistic action of "multi-component-multi-target-multi-pathway", providing a theoretical basis for the modernization of traditional Chinese medicine and laying a scientific foundation for the clinical treatment of COPD and the development of new drugs.