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-MSE). 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.