Analyzing mechanisms of Qing Fei Bao Yuan Decoction granules in treating COPD based on LC-MS, network pharmacology and in vivo methods

Abstract

Background and aimThe current therapeutic interventions of chronic obstructive pulmonary disease offer only partial alleviation of symptoms, leaving the majority of patients with persistent and significant clinical manifestations. This investigation seeks to elucidate the underlying pharmacological mechanisms of Qing Fei Bao Yuan Decoction (QFBYD) employing a multidisciplinary approach that includes network pharmacology and molecular docking techniques. Experimental procedureThe QFBYD formulation were subjected to mass spectrometry analysis, while critical compounds and biological targets were subsequently identified through the TCMSP database. Disease- and drug-specific targets were collated from a plethora of databases, including Batman-TCM, Stitch, Swiss Target Prediction and GeneCards. GO and KEGG pathways were analyzed for the collected targets. A PPI network was constructed using STRING database to isolate core targets. Molecular docking was executed using Auto Dock Tools and PyMOL software, and an animal model of COPD was developed for experimental validation. Results and conclusionsSeven salient compounds and five core biological targets were ascertained through our analysis. Additionally, four compounds demonstrated high-affinity binding to the identified targets. Pathways involving bacterial endotoxin response, oxidative stress regulation, and endothelial cell migration were significantly enriched according to the KEGG database. Animal models substantiated that QFBYD ameliorated pathological hallmarks, enhanced respiratory functionality, mitigated overexpression of pro-inflammatory cytokines, augmented the antioxidant defense mechanism, and suppressed the hyperactivity of the five core targets. The efficacy of QFBYD in COPD treatment may be primarily attributed to its role in moderating inflammatory responses and rectifying oxidative imbalances.