School of Traditional Chinese Medicine, Beijing University of Chinese Medicine, Beijing, China (mainland).
Med Sci Monit. 2020 Jul 1;26:e923199. doi: 10.12659/MSM.923199.
BACKGROUND The aim of this study was to identify the bioactive ingredients of Huangqin-Baishao herb pair and to reveal its anti-cancer mechanisms through a pharmacology approach. MATERIAL AND METHODS Detailed information on compounds in the HQ-BS herb pair was obtained from the Traditional Chinese medicine systems pharmacology (TCMSP) and screened by the criteria of OB ≥30% and DL ≥0.18. A systematic drug targeting model (SysDT) was used for compound targets prediction, and then the targets were analyzed for Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment. The protein-protein interaction (PPI) network of HQ-BS targets was constructed, after identifying core networks through Cytoscape plugins. RESULTS We found 47 bioactive compounds of HQ-BS and 107 human-derived targets. A compound target network and a target signal pathway network were constructed and used for topological analysis. Kaempferol, beta-sitosterol, stigmasterol, wogonin, and oroxylin-a were identified as core compounds and pathways in cancer. The calcium signaling pathway, PI3K-Akt signaling pathway, TNF signaling pathway, chemical carcinogenesis, estrogen signaling pathway, proteoglycans in cancer, HIF-1 signaling pathway, thyroid hormone signaling pathway, VEGF signaling pathway, small cell lung cancer, prostate cancer, colorectal cancer, NOD-like receptor signaling pathway, and T cell receptor signaling pathway were found to be potential signals of HQ-BS in treating cancer. Through PPI network analysis, TNF signaling pathway, tryptophan metabolism, proteoglycans in cancer, cell cycle, and chemical carcinogenesis sub-networks were obtained. CONCLUSIONS HQ-BS contains various bioactive compounds, including flavonoids, phytosterols, and other compounds, and these compounds can inhibit or activate multiple targets and pathways against cancer.
本研究旨在通过药理学方法鉴定黄芩-白芍药对的生物活性成分，并揭示其抗癌机制。
从中药系统药理学（TCMSP）中获取 HQ-BS 药对中化合物的详细信息，并通过 OB≥30%和 DL≥0.18 的标准进行筛选。使用系统药物靶向模型（SysDT）进行化合物靶标预测，然后对靶标进行京都基因与基因组百科全书（KEGG）通路富集分析。构建 HQ-BS 靶标蛋白质-蛋白质相互作用（PPI）网络，然后通过 Cytoscape 插件识别核心网络。
发现 HQ-BS 有 47 种生物活性化合物和 107 个人源靶标。构建了一个化合物靶标网络和一个靶标信号通路网络，并进行了拓扑分析。山奈酚、β-谷甾醇、豆甾醇、汉黄芩素和氧化槐定碱被确定为癌症中的核心化合物和途径。钙信号通路、PI3K-Akt 信号通路、TNF 信号通路、化学致癌作用、雌激素信号通路、癌症中的蛋白聚糖、HIF-1 信号通路、甲状腺激素信号通路、VEGF 信号通路、小细胞肺癌、前列腺癌、结直肠癌、NOD 样受体信号通路和 T 细胞受体信号通路被认为是 HQ-BS 治疗癌症的潜在信号。通过 PPI 网络分析，得到 TNF 信号通路、色氨酸代谢、癌症中的蛋白聚糖、细胞周期和化学致癌作用子网络。
HQ-BS 含有多种生物活性化合物，包括黄酮类、植物甾醇等化合物，这些化合物可以抑制或激活多种针对癌症的靶标和通路。
