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Objective. Scutellaria barbata (S. barbata) is a Chinese traditional medicinal crop with anti-inflammatory as well as anticancer properties. To explore the anticancer mechanisms of functional monomers of S. barbata against lung squamous cell carcinoma (LUSC), a network pharmacology approach and molecular docking were utilized. Methods. The expression profile of genes encoding functional monomer components in S. barbata was obtained from the Traditional Chinese Medicine Systems Pharmacology platform (TCMSP) database. Expression data of LUSC-related genes were acquired from DisGeNET, GeneCards, OMIM, DrugBank, and TTD databases. The target genes of S. barbata that confer anticancer effects against LUSC were obtained by considering the intersecting genes between S. barbata target genes and LUSC-related genes. The potential regulatory pathways enriched in these intersected genes were identified using the KOBAS database, and Gene Ontology (GO) function enrichment analysis was performed using the online tool DAVID. The relationship network of S. barbata functional monomer components-action targets-disease-pathways was established using Cytoscape 3.8.2, and the protein-protein interaction network of those intersected genes was established using the STRING database. Finally, the hub genes were screened by using CytoNCA, a plug-in of Cytoscape, and hub gene expressions in LUSC were evaluated via the Gene Expression Profiling Interactive Analysis (GEPIA) database. AutoDockTools and PyMOL software were employed to verify the molecular docking on disease target proteins and drug functional molecules. Results. In S. barbata, 104 target genes and 20 hub genes encoding functional components against LUSC were screened out, six of which were significantly differentially expressed between LUSC samples and normal tissue samples in the GEPIA database. Here, GO analysis illustrated the involvement of these genes in the signal transduction and positive regulation of transcription from RNA polymerase II promoter and negative regulation of apoptosis, while KEGG pathway enrichment analysis demonstrated that these genes were mainly involved in several pathways, for instance, AGE-RAGE, PI3K-Akt, p53, and MAPK signaling pathway. There are four main functional components docking with six key target proteins, all of which have strong binding activity. Conclusions. We predicted the molecular mechanisms and signaling pathways of genes encoding functional components in S. barbata against LUSC. These discoveries offer novel understanding for further study, laying a scientific foundation for the production of synthetic monomer components of S. barbata.

The Anticancer Mechanisms of Scutellaria barbata against Lung Squamous Cell Carcinoma