Abstract
Cirsium japonicum var. maackii (Maxim.) Matsum. or Korean thistle flower is a herbal plant used to treat tumors in Korean folk remedies, but its essential bioactives and pharmacological mechanisms against cancer have remained unexplored. This study identified the main compounds(s) and mechanism(s) of the C. maackii flower against cancer via network pharmacology. The bioactives from the C. maackii flower were revealed by gas chromatography-mass spectrum (GC-MS), and SwissADME evaluated their physicochemical properties. Next, target(s) associated with the obtained bioactives or cancer-related targets were retrieved by public databases, and the Venn diagram selected the overlapping targets. The networks between overlapping targets and bioactives were visualized, constructed, and analyzed by RPackage. Finally, we implemented a molecular docking test (MDT) to explore key target(s) and compound(s) on AutoDockVina and LigPlot+. GC-MS detected a total of 34 bioactives and all were accepted by Lipinski’s rules and therefore classified as drug-like compounds (DLCs). A total of 597 bioactive-related targets and 4245 cancer-related targets were identified from public databases. The final 51 overlapping targets were selected between the bioactive targets network and cancer-related targets. With Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment, a total of 20 signaling pathways were manifested, and a hub signaling pathway (PI3K-Akt signaling pathway), a key target (Akt1), and a key compound (Urs-12-en-24-oic acid, 3-oxo, methyl ester) were selected among the 20 signaling pathways via MDT. Overall, Urs-12-en-24-oic acid, 3-oxo, methyl ester from the C. maackii flower has potent anti-cancer efficacy by inactivating Akt1 on the PI3K-Akt signaling pathway.
Highlights
The definition of cancer is that normal cells are damaged via an aberrant endogenous process such as an abnormality during DNA replication or instability of the DNA sequence, which transforms into malignancy [1]
The signaling pathway–target protein–bioactive (S–T–B) network suggested that the therapeutic efficacy of the C. maackii flower against cancer was directly associated with 20 signaling pathways, 24 targets, and 19 bioactives
The bioactives and mechanisms of C. maackii flowers against cancer were firstly uncovered through network pharmacology
Summary
The definition of cancer is that normal cells are damaged via an aberrant endogenous process such as an abnormality during DNA replication or instability of the DNA sequence, which transforms into malignancy [1]. The damaged normal cells undergo cellular senescence, triggering secretion in the inflammatory cytokines leading to cellular mechanical disruption [3,4]. Current anti-inflammatory agents for cancer treatment NSAIDs, including Cox-2, due to fewer adverse effects and a lower mortality rate [7]. Anti-cancer agents aim to inhibit DNA replication and induce cancer cell death; cancer chemotherapeutics attack healthy cells resulting in serious side effects such as nausea, vomiting, hair loss, and fatigue [8,9,10]. Traditional herbal plants with innovative bioactives and secondary metabolites play an essential role as effective anti-inflammatory, anti-oxidant, or anti-cancer agents [11]. Epipodophyllotoxin from Podophyllum peltatum L. [12,13]
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