UPLC-Q-Exactive-MS Combined with Network Pharmacology to Explore the Antitumor Effect of Polygonatum sibiricum Leaf Tea

Abstract

Background. Currently, the substance basis and function of Polygonatum sibiricum leaf remain unknown. Objective. This study aims to investigate the antitumor mechanism of P. sibiricum leaf tea through network pharmacology. Methods. Ultraperformance liquid chromatography quadrupole exactive mass spectrometry (UPLC-Q-Exactive-MS) was employed to analyze the chemical components in the extract of P. sibiricum leaf tea. Compounds were screened using the PubChem database and SwissADME platform. The compound targets were identified using the Swiss Target Prediction database, while the disease targets were obtained from the GeneCards database. Subsequently, a compound-protein interaction network was constructed, and KEGG pathway enrichment analysis was performed to elucidate the antitumor activity pathway of P. sibiricum leaf tea. Molecular docking verification was carried out as well. Results. From the extract of P. sibiricum leaf tea, a total of fifty-six components were screened, including 27 active components. Seventy-two corresponding targets closely associated with the antitumor activity of P. sibiricum leaf tea were identified. By constructing a compound-target-pathway network diagram, three key compounds (pubescenol, avenanthramide E, and 13-cis-acitretin) and eleven key targets (AKT1, EGFR, CASP3, CCND1, MTOR, MMP9, ERBB2, BCL2L1, MAPK1, PPARG, and PIK3CA) were determined. Additionally, KEGG pathway analysis identified 30 antitumor related pathways. The results of molecular docking between the three key compounds and the top three targets (AKT1, EGFR, and CASP3) were consistent with the findings of network pharmacology. Conclusion. This study highlights the distinctive features of P. sibiricum leaf tea extract, which possesses multiple components, targets, and pathways. It successfully identifies the active components of P. sibiricum leaf tea that exhibit antitumor properties, along with their potential mechanisms of action. These findings offer valuable insights and inspiration for further research on novel mechanisms of action.