We aimed to investigate the material basis and mechanisms underlying the antitumor activity of Polygonatum sibiricum flower by ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS^E). A compound-protein interaction network for cancer was constructed to identify potential drug targets, and then the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis was conducted to elucidate the pathways involved in the antitumor activity of P. sibiricum flower. Subsequently, molecular docking was performed to determine whether the identified proteins are a target of the compounds of P. sibiricum flower. Sixty-four compounds were identified in P. sibiricum flower. Among these, 35 active constituents and 72 corresponding targets were found to be closely associated with the antitumor activity of P. sibiricum flower. By constructing and analyzing the compound-target-pathway network, five key compounds and 10 key targets were obtained. The five key compounds were wogonin, rhamnetin, dauriporphine, chrysosplenetin B, and 5-hydroxyl-7,8-panicolin. The 10 key targets were PIK3CG, AKT1, PTGS1, PTGS2, MAPK14, CCND1, TP53, GSK3B, NOS2, and SCN5A. In addition, 34 antitumor-related pathways were identified using the KEGG pathway analysis. To further verify the results of network pharmacology screening, molecular docking was performed with the five key compounds and the top three targets based on degree ranking, namely, PIK3CG, AKT1, and PTGS2; the results of molecular docking were consistent with those of network pharmacology. P. sibiricum flower can exert its antitumor activity via multicomponent, multitarget, and multichannel mechanisms of action. In this study, we identified the antitumor active constituents of P. sibiricum flower and their potential mechanisms of action.

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