Guizhou University of Traditional Chinese Medicine, Guiyang, Guizhou, China.
Sichuan College of Traditional Chinese Medicine, Mianyang, Sichuan, China.
Medicine (Baltimore). 2024 May 10;103(19):e38113. doi: 10.1097/MD.0000000000038113.
To explore the potential mechanism in Cuscuta sinensis on diarrhea-type irritable bowel syndrome using network pharmacology and molecular docking techniques. First, the active components and related targets of Cuscuta were found setting oral utilization >30% and drug-like properties greater than or equal to 0.18 as filter information from TCMSP database. The targets of diarrheal irritable bowel syndrome were compiled by searching DrugBank, GeneCards, OMIM, PharmGkb, and TTD databases. The intersections of drugs and targets related to the disease were taken for gene ontology enrichment and Kyoto encyclopedia of genes and genomes enrichment analyses, to elucidate the potential molecular mechanisms and pathway information of Cuscuta sinensis for the treatment of diarrheal irritable bowel syndrome. The protein-protein interaction network was constructed by using the STRING database and visualized with Cytoscape_v3.10.0 software to find the protein-protein interaction network core At last, molecular docking was performed to validate the combination of active compounds with the core target. The target information of Cuscuta and diarrhea-type irritable bowel syndrome was compiled, which can be resulted in 11 active compounds such as quercetin, kaempferol, isorhamnetin, β-sitosterol, and another 17 core targets such as TP53, IL6, AKT1, IL1B, TNF, EGFR, etc, whose Kyoto encyclopedia of genes and genomes was enriched in the pathways of lipids and atherosclerosis, chemical carcinogenesis-receptor activation, PI3K-Akt signaling pathway, and fluid shear stress and atherosclerosis, etc. Docking demonstrated that the core targets and the active compounds were able to be better combined. Cuscuta chinensis may exert preventive effects on diarrhea-type irritable bowel syndrome by reducing intestinal inflammation, protecting intestinal mucosa, and playing an important role in antioxidant response through multi-targets and multi-pathways.
采用网络药理学和分子对接技术探讨菟丝子治疗腹泻型肠易激综合征的作用机制。首先，从 TCMSP 数据库中设置口服利用率＞30%和类药性大于或等于 0.18 作为筛选信息，寻找菟丝子的活性成分及相关靶点。通过检索 DrugBank、GeneCards、OMIM、PharmGkb 和 TTD 数据库，编制腹泻型肠易激综合征的靶点。将药物与疾病相关靶点的交集进行基因本体论富集和京都基因与基因组百科全书富集分析，阐明菟丝子治疗腹泻型肠易激综合征的潜在分子机制和通路信息。利用 STRING 数据库构建蛋白质-蛋白质相互作用网络，并使用 Cytoscape_v3.10.0 软件可视化，寻找蛋白-蛋白相互作用网络核心。最后，进行分子对接验证活性化合物与核心靶点的结合。编译菟丝子和腹泻型肠易激综合征的靶点信息，得到槲皮素、山奈酚、异鼠李素、β-谷甾醇等 11 个活性化合物，以及 TP53、IL6、AKT1、IL1B、TNF、EGFR 等 17 个核心靶点，京都基因与基因组富集分析显示，这些靶点主要参与了脂质和动脉粥样硬化、化学致癌作用-受体激活、PI3K-Akt 信号通路、流体剪切应激和动脉粥样硬化等通路。对接结果表明，核心靶点与活性化合物能够更好地结合。菟丝子可能通过减少肠道炎症、保护肠道黏膜以及在抗氧化反应中发挥重要作用，多靶点、多通路发挥预防腹泻型肠易激综合征的作用。
