Material basis and mechanism of Huangqin Tea in prevention of colorectal cancer based on network pharmacology and molecular docking / 中国中药杂志

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.

Simultaneous determination of 15 flavonoids from different parts of Scutellaria baicalensis and its chemometrics analysis / 中草药·英文版

Objective: The aerial parts of Scutellaria baicalensis were used as Huangqin Tea for thousands of years and mainly contain flavonoids which contribute to its bioactivities. However, there is no appropriate quality evaluation method of Huangqin Tea, and three flavanones of isocarthamidin-7-O-β-D-glucuronide, carthamidin-7-O-β-D-glucuronide, and isoscutellarein-8-O-β-D-glucuronide with high contents in the aerial parts have never been defined quantitatively. Here, an HPLC-DAD method for simultaneous determination of 15 flavonoids and systematically compared their contents and distribution in the roots, stems, leaves, and flowers of S. baicalensis was established. Methods: Under the HPLC-DAD chromatographic conditions, 77 batches of samples of S. baicalensis were analyzed. Meanwhile, the chromatographic fingerprint of different parts of S. baicalensis was established. Subsequently, principal component analysis (PCA), orthogonal projections to latent structures discriminant analysis (OPLS-DA), and clustering heat map were performed based on the contents of 15 flavonoids in different parts of S. baicalensis. Results: The results showed significant differences in the contents and distributions of 15 flavonoids among the different parts of S. baicalensis. The chemical composition of stems showed some similarities to leaves, and their contents were all lower than leaves. The contents of isocarthamidin-7-O-β–glucuronide [(106.66 66 ± 22.68) mg/g], carthamidin-7-O-β-D-glucuronide [(19.82 ± 11.17) mg/g], and isoscutellarein-8-O-β-D-glucuronide [(3.10 ± 1.73) mg/g] were the highest in leaves. The content of apigenin-7-O-β-D-glucopyranoside and chrysin-7-O-β-D-glucuronide were the highest in flowers. The contents of baicalin, baicalein, wogonoside, wogonin, alpinetin, and oroxylin A were higher in roots than in other parts. Conclusion: The method was fully validated and could be effectively used to characterize the contents and distributions of main flavonoids in the different parts of S. baicalensis. It may lay a foundation to establish the quality evaluation system for Huangqin Tea.