Abstract
Objective: To explore the molecular mechanism of Scutellaria baicalensis Georgi in treating gastric cancer by network pharmacological analysis and molecular docking.Methods: Taking Scutellaria baicalensis Georgi as the object, the active components and corresponding potential drug targets in Scutellaria baicalensis Georgi were obtained from the database of TCM Pharmacological System Analysis Platform (TCMSP). GeneCards/OMIM/DrugBank and other databases were used to collect gastric cancer-related genes, and the obtained genes were intersected with drug targets to obtain the target genes of Scutellaria baicalensis Georgi on gastric cancer. Furthermore, the interaction network of Scutellaria baicalensis Georgi-active ingredients-target-gastric cancer-related genes was constructed. Protein–protein interaction analysis and gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis were performed on target genes. The PubChem website was used to screen the compounds corresponding to the target genes, and the target protein and 3D structure pdb format files were obtained from the PDB database. Finally, the molecular docking calculation was performed by the AutoDock Vina program. The in vivo cell experiments on the effect of Scutellaria baicalensis on proliferation and migration of gastric cancer cells were used to determine the therapeutic effect of Scutellaria baicalensis on gastric cancer, and the two genes ESR1 and FOS are the key targets of Scutellaria baicalensis on gastric cancer.Results: A total of 10 gastric cancer-related target genes were screened out, and Scutellaria baicalensis Georgi contained 10 active compounds targeting 10 gene sites. There are 30 effective compounds in Scutellaria baicalensis Georgi targeted to treat gastric cancer, and there are 91 corresponding targeting gene sites, involving a total of 10 pathways. The results of molecular docking show that ESR1, FOS, and Scutellaria baicalensis Georgi have good binding free energy and docking fraction. The docking fraction of FOS is −4.200 and the binding free energy is −27.893 kcal/mol. The docking fraction of ESR1 is −5.833 and the binding free energy is −30.001 kcal/mol. The effect of Scutellaria baicalensis Georgi on gastric cancer was verified by in vitro cell experiments and Western blotting.Conclusion:Scutellaria baicalensis Georgi can target and regulate multiple signal pathways by acting on ESR1 and FOS gene loci, thus having a potential therapeutic effect on gastric cancer.
Highlights
In recent years, due to changes in diet and living habits, the incidence of gastric cancer has been maintained at a high level and has gradually become a cancer type that seriously threatens human health and life
The TCMSP was used to screen the recommended active ingredients of TCM compounds, with oral bioavailability (OB) ≥ 30% and DLOB≥0.18 as the screening conditions. 30 active drugs and 107 corresponding action targets were annotated by the DrugBank database. 8,953 genes associated with gastric cancer were screened from five databases
91 drug targets of Scutellaria baicalensis were obtained by intersecting with gastric cancer target genes (Figure 1B)
Summary
Due to changes in diet and living habits, the incidence of gastric cancer has been maintained at a high level and has gradually become a cancer type that seriously threatens human health and life. Gastric cancer is a malignant tumor of the digestive tract with high morbidity and mortality. According to the recently released cancer research report, it is estimated that there will be nearly 680,000 new cases of gastric cancers and nearly 500,000 deaths in China, ranking second in both morbidity and mortality (Tan and Li, 2020). Surgical resection is still the most effective way to treat patients with early gastric cancer. The 5-year survival rate of patients with advanced gastric cancer is only 30.4% (Wang et al, 2020). It is important to clarify the root causes of gastric cancer and find innovative treatment strategies for the treatment of gastric cancer
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