Comprehensive Analysis of the Active Components and Mechanisms of Panax notoginseng in Steroid-associated Necrosis of Femoral Head Using UHPLC-QE-MS, Network Pharmacology, and Molecular Dynamics Simulations

Objective This study applied ultra-high performance liquid chromatography-Q Exactive-mass spectrometry (UHPLC-QE-MS) to identify the primary components of Panax notoginseng and, in combination with network pharmacology, molecular docking, and molecular dynamics (MD) simulations, explored its mechanisms in treating steroid-associated necrosis of femoral head (SANFH). Methods After identifying Panax notoginseng components using UHPLC-QE-MS, effective components were selected through the TCMSP database. Corresponding targets were obtained from TCMSP and Uniprot, while SANFH-related targets were retrieved from disease databases. Intersection targets between drug and disease targets were identified, and a protein-protein interaction (PPI) network was constructed using STRING and Cytoscape. An “active components-targets” network was built, and data for key active components were compared with PubChem reference standards. The “effective component-target” network was created for key components, followed by enrichment analysis. Molecular docking was used to explore interactions between key components and targets, and MD simulations were conducted on the top candidates with the lowest binding energy. Results Fifty-seven effective components of Panax notoginseng were identified, with 50 intersecting targets between disease and component targets. Four key effective components and four key targets were identified. Comparison with PubChem LC-MS data confirmed similar retention times for key components. Gene Ontology (GO) annotation yielded 683 entries, while KEGG enrichment identified 39 pathways. Molecular docking revealed strong binding of key components to targets, and MD simulations demonstrated that quercetin interacted stably with PTGS2. Conclusion This comprehensive study on Panax notoginseng components suggests it may exert anti-inflammatory, cartilage-protective, and anti-osteoporotic effects in treating SANFH through multiple components, targets, and pathways.