First Teaching Hospital of Tianjin University of Traditional Chinese Medicine, Tianjin, 300000, China.
National Clinical Research Center for Chinese Medicine Acupuncture and Moxibustion, Tianjin, 300000, China.
Sci Rep. 2022 Jan 7;12(1):159. doi: 10.1038/s41598-021-03980-8.
Huangqin decoction (HQD) is a Traditional Chinese Medicine formula for ulcerative colitis. However, the pharmacology and molecular mechanism of HQD on ulcerative colitis is still unclear. Combined microarray analysis, network pharmacology, and molecular docking for revealing the therapeutic targets and molecular mechanism of HQD against ulcerative colitis. TCMSP, DrugBank, Swiss Target Prediction were utilized to search the active components and effective targets of HQD. Ulcerative colitis effective targets were obtained by microarray data from the GEO database (GSE107499). Co-targets between HQD and ulcerative colitis are obtained by Draw Venn Diagram. PPI (Protein-protein interaction) network was constructed by the STRING database. To obtain the core target, topological analysis is exploited by Cytoscape 3.7.2. GO and KEGG enrichment pathway analysis was performed to Metascape platform, and molecular docking through Autodock Vina 1.1.2 finished. 161 active components with 486 effective targets of HQD were screened. 1542 ulcerative colitis effective targets were obtained with |LogFC|> 1 and adjusted P-value < 0.05. The Venn analysis was contained 79 co-targets. Enrichment analysis showed that HQD played a role in TNF signaling pathway, IL-17 signaling pathway, Th17 cell differentiation, etc. IL6, TNF, IL1B, PTGS2, ESR1, and PPARG with the highest degree from PPI network were successfully docked with 19 core components of HQD, respectively. According to ZINC15 database, quercetin (ZINC4175638), baicalein (ZINC3871633), and wogonin (ZINC899093) recognized as key compounds of HQD on ulcerative colitis. PTGS2, ESR1, and PPARG are potential therapeutic targets of HQD. HQD can act on multiple targets through multi-pathway, to carry out its therapeutic role in ulcerative colitis.
黄芩汤（HQD）是一种治疗溃疡性结肠炎的中药方剂。然而，HQD 治疗溃疡性结肠炎的药理学和分子机制尚不清楚。本研究采用基因芯片分析、网络药理学和分子对接相结合的方法，揭示 HQD 治疗溃疡性结肠炎的作用靶点和分子机制。通过 TCMSP、DrugBank 和 Swiss Target Prediction 数据库筛选 HQD 的活性成分和作用靶点。从 GEO 数据库（GSE107499）的微阵列数据中获得溃疡性结肠炎的有效靶点。通过绘制 Venn 图获得 HQD 与溃疡性结肠炎的共同靶点。通过 STRING 数据库构建蛋白质-蛋白质相互作用（PPI）网络。使用 Cytoscape 3.7.2 进行拓扑分析，获得核心靶点。使用 Metascape 平台进行 GO 和 KEGG 富集通路分析，通过 Autodock Vina 1.1.2 进行分子对接。筛选出 HQD 的 161 个活性成分和 486 个有效靶点，|LogFC|>1 且调整后的 P 值<0.05。Venn 分析包含 79 个共同靶点。富集分析表明，HQD 参与了 TNF 信号通路、IL-17 信号通路、Th17 细胞分化等信号通路。从 PPI 网络中，IL6、TNF、IL1B、PTGS2、ESR1 和 PPARG 与节点的度值最高，分别与 HQD 的 19 个核心成分成功对接。根据 ZINC15 数据库，槲皮素（ZINC4175638）、黄芩素（ZINC3871633）和汉黄芩素（ZINC899093）被认为是 HQD 治疗溃疡性结肠炎的关键化合物。PTGS2、ESR1 和 PPARG 可能是 HQD 的潜在治疗靶点。HQD 可以通过多途径作用于多个靶点，发挥其在溃疡性结肠炎中的治疗作用。
