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基于网络药理学和分子对接技术的理中汤治疗腹泻型肠易激综合征的作用机制
Research on How Lizhong Decoction Treats Irritable Bowel Syndrome by Studying Its Mechanism through Network Pharmacology and Macromolecular Docking
【摘要】 目的 通过网络药理学和分子对接技术探讨理中汤治疗腹泻型肠易激综合征(IBS-D)的潜在分子机制。方法 通过TCMSP数据库获取理中汤主要化学成分及其作用靶标,从GeneCards数据库获取IBS-D疾病靶标,采用R软件处理疾病症与理中汤有效成分靶标,绘制韦恩图。通过Cytoscape 3.7.1软件联合STRING数据库构建蛋白互作(PPI)网络,对交集靶标进行GO和KEGG富集分析,使用Vina软件对核心靶标及有效成分进用分子对接验证。结果 筛选得出药物疾病共同靶点155个,通过PPI网络的拓扑分析出度值前五的靶蛋白c-Jun氨基末端激酶(JUN)、信号传导及转录激活蛋白3(STAT3)、雌激素受体1(ESR1)、蛋白激酶1(AKT1)和白细胞介素(IL)-1β;GO和KEGG通路富集分析表明,理中汤可能作用于IL-17、癌症相关、糖尿病并发症中AGE-RAGE、动脉粥样硬化、TNF等相关信号通路,可通过减少病理损伤、炎症和氧化应激反应,从而减轻IBS-D。分子对接显示,活性化合物与筛选出的靶标之间具有良好的结合能力。结论 理中汤通过多成分、多靶点、多途径的相互作用,以及调节炎症反应、氧化应激等主要病理环节治疗IBS-D。
【Abstract】 Objective To explore the potential molecular mechanisms of Lizhong decoction in the treatment of diarrhea type irritable bowel syndrome(IBS-D)through network pharmacology and molecular docking technology.Methods The main chemical components and target of action of Lizhong decoction were obtained from the TCMSP database,IBS-D disease targets were obtained from the GeneCards database,R software was used to process disease symptoms and effective ingredient targets of Lizhong decoction,and a Venn diagram was drawn.A protein-protein interaction(PPI) network was constructed using Cytoscape 3.7.1 software combined with STRING database,GO and KEGG enrichment analysis was performed on intersecting targets,and Vina software was used for molecular docking validation of core targets and active ingredients. Results 155 common targets for drug diseases were identified through screening,and the top five target proteins in terms of degree were identified through topology analysis of the PPI network,including c-Jun N-terminal kinase(JUN),signal transduction and transcriptional activation protein 3(STAT3),estrogen receptor 1(ESR1),protein kinase 1(AKT1),and interleukin-1β(IL-1β);Enrichment analysis of GO and KEGG pathways showed that Lizhong Decoction may act on AGE-RAGE,atherosclerosis,TNF and other related signaling pathways in IL-17,cancer related,and diabetes complications,which can reduce IBS-D by reducing pathological damage,inflammation,and oxidative stress. Molecular docking showed that the active compound had good binding ability with the screened target. Conclusion Lizhong decoction treats IBS-D through the interaction of multiple components,targets,and pathways,as well as regulating major pathological processes such as inflammatory response and oxidative stress.
【Key words】 network pharmacology; molecular docking; diarrheal irritable bowel syndrome; Lizhong decoction;
- 【文献出处】 宁夏医科大学学报 ,Journal of Ningxia Medical University , 编辑部邮箱 ,2024年02期
- 【分类号】R285
- 【下载频次】89