Material basis and mechanism of Huangqin Tea in prevention of colorectal cancer based on network pharmacology and molecular docking

Abstract

Colorectal cancer is a malignancy with high mortality. Huangqin Tea(HQT) can exert potential preventive and therapeutic effects on colorectal cancer. Flavonoids are the main compounds in HQT, but the pharmacodynamic material basis and mechanism are unclear. Network pharmacology and molecular docking were used to predict and analyze the targets and signaling pathways of HQT in the prevention and treatment of colorectal cancer. The active components of flavonoids in HQT were searched and screened out by literature review and FAFDrugs4. The related targets of active components were predicted by SwissTargetPrediction, STITCH, and TCMSP. Colorectal cancer-related genes were collected from OMIM, TTD, and GeneCards. The common targets were obtained as the potential targets of HQT in the prevention and treatment of colorectal cancer. Metascape was used for GO function enrichment and KEGG pathway enrichment analyses. Cytoscape was used to construct the protein-protein interaction(PPI) network and "component-target-disease-pathway" network to obtained and analyze core targets and key components. AutoDock Vina was used for molecular docking verification of key components and core targets. The results showed that apigenin, luteolin, wogonin, and baicalein were presumedly the key active components in the prevention and treatment of colorectal cancer, and core targets included TP53, AKT1, VEGFA, PIK3 CA, and SRC. The key KEGG signaling pathways mainly involved PI3 K-AKT, AGE-RAGE, p53, NF-κB, Wnt, Hippo, and calcium signaling pathways. Further molecular docking results showed that four key components showed strong hydrogen bonding ability with the five core targets. This study preliminarily reveals the pharmacodynamic material basis and potential mechanism of HQT in the prevention and treatment of colorectal cancer and provides a theoretical and scientific basis for the application of HQT.