摘要
目的 通过网络药理学和分子对接探讨痛泻要方对溃疡性结肠炎和抑郁症“异病同治”的作用机制。方法 通过中药系统药理学分析平台(TCMSP)数据库获取痛泻要方中4味中药相关的活性化合物,创建中药-靶点网络图;通过GeneCards、DrugBank数据库,分别获取溃疡性结肠炎和抑郁症相关靶点,与药物作用靶点取交集,基于String数据库进行共有靶点的PPI网络构建和筛选。利用Cytoscape软件构建痛泻要方与两个疾病的靶点关联网络确定潜在核心靶点。对潜在核心靶点进行GO功能富集和KEGG通路分析。最后采用AutoDock Tools软件进行分子对接。结果 统计结果显示痛泻要方“异病同治”靶点疾病94个。GO功能富集分析得到条目715个,KEGG通路165条。分子对接验证显示主要活性成分与靶点蛋白均具有较好的结合活性。结论 痛泻要方“异病同治”溃疡性结肠炎和抑郁症的主要核心成分β-谷甾醇、山奈酚、汉黄芩素、柚皮素、诺比利丁等,主要核心靶点为AKT1、IL6、TP53、TNF、PTGS2等,主要涉及脂质与动脉粥样硬化、糖尿病并发症中的AGE-RAGE信号途径、癌症、乙型肝炎、卡波西肉瘤相关疱疹病毒感染的途径等相关信号通路,为进一步实验验证和临床应用提供了理论依据。
Objective To investigate the mechanism of action of Tongxie Yaofang on ulcerative colitis and depression through network pharmacology and molecular docking.Methods The active compounds of the four Chinese herbal medicines in the formula were obtained from the TCMSP database,and a network map of Chinese herbal medicines-targets was created.The PPI network was constructed and screened based on the String database.The potential core targets were identified by using Cytoscape software to construct the target association networks between the painful diarrhea formula and the two diseases.GO functional enrichment and KEGG pathway analysis were performed on the potential core targets.Finally,molecular docking was performed using AutoDock Tools 1.5.7 software.Results The statistical results showed that there were 94target diseases of the "allopathic" formula for painful diarrhea.715 entries and 165 KEGG pathways were obtained from GO functional enrichment analysis.The molecular docking validation showed that the main active ingredients had good binding activity to the target proteins.Conclusion The main core components of "Painful Diarrhea Formula" for ulcerative colitis and depression are β-sitosterol,kaempferol,baicalin,naringin and nopalitin,etc.The main core targets are AKT1,IL6,TP53,TNF,PTGS2,etc.,which are mainly involved in lipids and atherosclerosis,diabetes mellitus AGE-RAGE signaling pathway in complications,cancer,hepatitis B,Kaposi's sarcoma-associated herpesvirus infection and other related signaling pathways,providing a theoretical basis for further experimental validation and clinical application.
作者
王颖
王梦琪
许晨
王香凝
李晨
WANG Ying;WANG Meng-qi;XU Chen(Nanjing University of Traditional Chinese Medicine,Nanjing 210033,China;不详)
出处
《中国处方药》
2023年第8期7-12,共6页
Journal of China Prescription Drug
关键词
痛泻要方
溃疡性结肠炎
抑郁症
网络药理学
分子对接
Tongxie Yaofang
Ulcerative colitis
Depression
Network pharmacology
Molecular docking
