Comprehensive Analysis of Chemical and Bioavailable Components of Compound Shougong Powder Using UHPLC-HRMS

Compound Shougong Powder (CSP) is composed of six Chinese herbal medicines and exerts effects in reducing swelling and relieving pain. It is mainly applied in clinical practice as an adjuvant therapy for various malignant tumors; however, its chemical constituents and the material basis of its efficacy have not been fully clarified. This study aimed to clarify the chemical constituents, their migration and distribution in vivo, and the pharmacodynamic material basis and anti-tumor mechanism of CSP. Ultrahigh-performance liquid chromatography (UHPLC) combined with high-resolution mass spectrometry (HRMS) was employed to identify the chemical constituents of CSP and their migration and distribution in mouse serum and tissues; network pharmacology was integrated to explore the potential anti-tumor mechanism of the stably distributed constituents. A total of 3645 chemical constituents were identified under both positive- and negative-ion modes. Following oral administration, 611 constituents derived from the formulation were detected in mouse serum. In tissues, 1187, 1020, 618, and 401 prototype constituents were identified in the stomach, esophagus, liver, and lungs, respectively. Systematic analysis of all identified constituents revealed 95 that were stably distributed across the original formulation, serum, and the liver, lung, esophagus, and stomach. These 95 constituents stably present in the formula, serum, and target tissues may act synergistically to contribute to the antitumor and analgesic efficacy of CSP. Furthermore, network pharmacology was integrated to explore the potential mechanism of these constituents. A total of 152 overlapping targets between CSP and cancer were identified by Venn diagram analysis. Protein-protein interaction (PPI) network analysis revealed hub genes such as ALB, PTGS2, EGFR, CXCL8, and GSK3B. Gene Ontology (GO) enrichment showed involvement in apoptotic regulation, cell proliferation, and kinase activity, while Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis highlighted key pathways including cancer, PI3K-Akt, TNF, and MAPK signaling pathways. These findings clarify the chemical constituents and in vivo distribution of CSP, confirm that the 95 stably distributed constituents are the potential pharmacodynamic material basis, and suggest that CSP exerts anti-tumor effects through a multicomponent, multi-target, and multi-pathway regulatory network, providing a basis for further investigation into the pharmacodynamic material foundation of CSP in the treatment of malignant tumors.