基于网络药理学与分子对接探讨傣医经方“雅解沙把(百解胶囊)”治疗湿疹作用机制  

Exploring the Mechanism of Dai Medical Classic Formula“Yajie Shaba(Baijie Capsule)”in Treating Eczema Based on Network Pharmacology and Molecular Docking

作　　者：熊竞争 张天武 陈清华 廖承成[3] 郭文龙 李海林 陈蓉 Xiong Jingzheng;Zhang Tianwu;Chen Qinghua;Liao Chengcheng;Guo Wenlong;Li Hailin;Chen Rong(Yunnan Key Laboratory of Dai and Yi Medicines,Yunnan University of Chinese Medicine,Kunming 650500,China;Department of Proctology,Pu'er Hospital of Traditional Chinese Medicine,Simao 665000,China;Department of Dermatology,Yunnan Provincial Hospital of Traditional Chinese Medicine,Kunming 650500,China)

机构地区：[1]云南中医药大学,云南省傣医药与彝医药重点实验室,云南昆明650500 [2]普洱市中医医院肛肠科,云南思茅665000 [3]云南省中医医院皮肤科,云南昆明650500

出　　处：《亚太传统医药》2024年第12期132-141,共10页Asia-Pacific Traditional Medicine

基　　金：国家中医药管理局高水平中医药重点学科建设项目(30971101100);云南中医药大学教育科学研究课题(YB240326);云南省教育厅科学研究基金项目(2024Y400);云南省科技厅生物医学重大专项资助(202302AA310006);云南省科技厅重点研发计划社会发展专项计划(202403AC100017);云南省一流学科省级重点支持建设学科-中医学(10171100600BK);云南省傣医药与彝医药重点实验室开放课题(2024JS2409)。

摘　　要：目的:通过网络药理学与分子对接探讨傣医经方“雅解沙把(百解胶囊)”治疗湿疹的作用机制。方法:参考文献结合TCMSP、PubChem、SwissADME及SwissTargetPrediction数据库筛选雅解沙把防治湿疹的活性成分及相关靶点。对多个疾病数据库检索获取湿疹相关靶点。将疾病交集靶点导入Metascape数据库进行基因注释及富集分析,结合KEGG富集结果,利用STRING数据库及Cytosacpe 3.9.1构建相关网络图及PPI互作网络。最后通过AutoDock与PyMOL软件对活性成分与PPI核心靶点进行分子对接并可视化。结果:雅解沙把活性成分巴马汀、小檗碱可能以STAT3、MMP9、MTOR、ICAM1等34个核心靶点,通过调控PI3K/Akt、脂质与动脉粥样硬化、趋化因子以及JAK/STAT、钙离子、TRP通道的炎症介质调节等信号通路干预湿疹。分子对接表明活性成分与核心靶蛋白结合活性均佳。结论:雅解沙把可通过多靶点、多通路协同作用,调节免疫、抗炎、抗过敏、调节肠道菌群、抗氧化以及调节糖、脂代谢等途径解除热毒、食物毒治疗湿疹。Objective:Using network pharmacology and molecular docking to predict the mechanism of action of the Dai medical classic formula“Yajie Shaba(Baijie Capsule)”in treating eczema.Methods:Reference materials were combined with TCMSP,PubChem,SwissADME,and SwissTargetPrediction databases to screen the active ingredients and related targets of Yajie Sabah in the prevention and treatment of eczema.Retrieve eczema target databases from multiple disease databases.Import disease component intersection targets into the Metascape database for gene annotation and enrichment analysis.Combined with KEGG enrichment results,construct relevant network diagrams and PPI interaction networks using the STRING database and Cytoscape 3.9.1.Finally,molecular docking and visualization of the active ingredients and PPI core targets were performed using AutoDock and PyMOL software.Results:The active ingredients of Yajie Shaba,palmatine and berberine,may interfere with eczema by regulating PI3K/Akt,lipid and atherosclerosis,chemokines,inflammatory mediators of JAK/STAT,calcium ion,TRP channels and other signaling pathways with 34 core targets,such as STAT3,MMP9,MTOR,ICAM1.Molecular docking indicates that the active ingredient has good binding activity with the core target protein.Conclusion:Yajie Shaba can relieve heat toxicity and food toxicity in treating eczema through multi-target and multi pathway synergistic effects,regulating immunity,anti-inflammatory,anti allergic,regulating gut microbiota,antioxidant,and regulating sugar and lipid metabolism.

关 键 词：傣医 雅解沙把 湿疹 网络药理学 分子对接 作用机制 

分 类 号：R29[医药卫生—民族医学] R275[医药卫生—中医学]