关键词: 半枝莲; 液相色谱-质谱联用; 网络药理学; 抗肿瘤

Abstract:

Objective This experiment combined liquid chromatography-mass spectrometry （LC-MS） technology with network pharmacology methods to explore the key active components， potential target sites and regulatory mechanisms of the anti-tumor effects of Scutellariae barbatae D.Don， providing theoretical support for clarifying the pharmacological basis of its efficacy. Method LC-MS technique was employed to conduct mass spectrometric analysis of the extract of Scutellariae barbatae D.Don in both positive and negative ion modes， thereby identifying its main chemical components. Based on the network pharmacology approach， a comprehensive exploration was conducted using multiple databases and bioinformatics tools to identify the key active components of Scutellariae barbatae D.Don in anti-tumor effects and the underlying mechanisms of action. Through the TCMSP platform， candidate compounds that meet the criteria of oral bioavailability （OB） ≥30% and drug-likeness （DL）≥0.18 were selected， and the potential targets were predicted using SwissTargetPrediction.Tumor-related genes were retrieved from GeneCards and OMIM databases， and intersection analysis was conducted to identify key therapeutic targets. Further， the protein-protein interaction network （PPI） was constructed using the STRING software and topological analysis was conducted to screen core targets. GO functional annotation and KEGG pathway enrichment analysis was performed using Metascape to elucidate the biological functions and signaling pathways involved. The “component-target-disease” and “target-pathway” network diagrams were constructed using Cytoscape software to visually present the potential molecular mechanisms of the anticancer effect of Scutellariae barbatae D.Don. Molecular docking was employed to validate the binding affinity between core active components and key targets. Result LC-MS analysis identified 14 major components in Scutellariae barbatae D.Don under negative ion mode， primarily flavonoids including luteolin， baicalein， and wogonin. Among these， compounds such as moslosooflavone， baicalein， and wogonin were associated with a higher number of targets. A total of 29 potential active ingredients and 330 action targets were identified. The intersection with tumor targets resulted in 95 key targets （such as AKT1， VEGFA， EGFR， and ESR1）. PPI network indicated that AKT1， VEGFA， and EGFR were the key targets. GO functional enrichment analysis revealed that the core targets mainly involved cell proliferation， apoptosis， angiogenesis， etc. KEGG pathways were significantly enriched in tumor-related signaling pathways such as PI3K-Akt， FoxO， and p53. Molecular docking results indicated that the core active components baicalein and hankwintin had good binding activities with the key targets AKT1， EGFR， VEGFA， and ESR1， further verifying the reliability of the network pharmacology predictions. Conclusion Scutellariae barbatae D.Don mainly exerted its effects through flavonoid active components such as baicalin and wogonin， which act in synergy on key targets such as AKT1， VEGFA， and EGFR，which significantly regulated signaling pathways such as PI3K-Akt， p53， and FoxO， thereby inhibiting tumor cell proliferation， inducing cell apoptosis， and blocking angiogenesis. The results of this experiment comprehensively elucidated the multi-pathway and multi-component collaborative anti-tumor molecular mechanism of Scutellariae barbatae D.Don， providing an important theoretical basis for its clinical application and new drug development.

Key words: Scutellariae barbatae D.Don; LC-MS; network pharmacology; anti-tumor