基于网络药理学和分子对接的百蕊颗粒治疗呼吸系统疾病的作用机制研究  

Mechanism of Bairui Granules in the Treatment of Respiratory Diseases Based on Network Pharmacology and Molecular Docking

作　　者：乔川琪 王郝嘉 周纪颖 杨思昀 李嘉琪 柴克燕 刘書麒 赵彤[1] 吴嘉瑞[1] QIAO Chuanqi;WANG Haojia;ZHOU Jiying;YANG Siyun;LI Jiaqi;CHAI Keyan;LIU Shuqi;ZHAO Tong;WU Jiarui(School of Chinese Materia Medica,Beijing University of Chinese Medicine,Beijing 100029,China)

机构地区：[1]北京中医药大学中药学院,北京100029

出　　处：《中国医院用药评价与分析》2025年第3期261-265,273,共6页Evaluation and Analysis of Drug-use in Hospitals of China

基　　金：国家自然科学基金资助项目(No.82074284);国家中医药传承创新团队子项目(No.ZYYCXTD-C-202005-10);北京中医药大学与企业联合项目(No.BUCM-2023-JS-FW-067)。

摘　　要：目的:运用网络药理学和分子对接技术,探讨百蕊颗粒治疗呼吸系统疾病(上呼吸道感染、支气管炎、肺炎)的作用机制。方法:通过本草组鉴、BATMAN-TCM和化学专业数据库,同时对维普数据库、中国知网等数据库进行检索,以筛选化合物成分,并利用Swiss Target Prediction对化合物靶点进行预测,采用GeneCards、DisGeNET、OMIM等数据库筛选上呼吸道感染、支气管炎和肺炎的相关靶点。将药物与疾病的交集靶点导入STRING数据库进行分析,利用Cytoscape软件绘制蛋白质-蛋白质相互作用网络图、药物成分靶点网络图及药物-成分-靶点-通路网络图等,通过R软件对关键靶点进行基因本体功能富集分析和京都基因与基因组百科全书通路富集分析,最后采用Autodock进行分子对接。结果:筛选共得到百蕊颗粒的16个化合物,274个化合物相关靶点,核心靶点涉及表皮生长因子受体、半胱天冬酶3、肿瘤坏死因子、基质金属蛋白酶9、蛋白激酶B1、前列腺素内过氧化物合酶2、原癌基因酪氨酸蛋白激酶。分子对接结果表明,核心靶点与关键化合物分子之间亲和力较好。结论:本研究结果验证和预测了百蕊颗粒治疗上呼吸道感染、支气管炎和肺炎的作用机制,为进一步深入揭示其作用机制奠定了良好基础。OBJECTIVE:To probe into the mechanism of action of Bairui granules in the treatment of respiratory diseases(upper respiratory tract infection,bronchitis,and pneumonia)based on network pharmacology and molecular docking technology.METHODS:HERB,BATMAN-TCM and chemistry professional database,VIP,CNKI and other databases were used to screen the compound components,and the compound targets were predicted by Swiss Target Prediction.The disease-related targets of upper respiratory tract infection,bronchitis and pneumonia were screened by GeneCards,DisGeNET,OMIM and other databases.The intersection targets of drugs and t diseases were imported into the STRING database,and then the protein-protein interaction network diagram,drug component target network diagram and drug-component-target-pathway network diagram were drawn by Cytoscape software.The functional enrichment analysis of gene ontology and the enrichment analysis of Kyoto gene and genome encyclopedia pathway were carried out by R software.AutoDock software was used to verify the molecular docking.RESULTS:A total of 16 compounds,274 compound-related targets were included,and the core targets involved epidermal growth factor receptor,casPASE 3,tumor necrosis factor,matrix metalloproteinase 9,protein kinase B1,PTGS2,and SRC.The molecular docking results showed that the core target had low binding energy and good affinity with key compound molecules.CONCLUSIONS:The results of the study verify and predict the mechanism of action of Bairui granules in the treatment of upper respiratory tract infection,bronchitis and pneumonia,and lay a good foundation for further revealing its mechanism of action.

关 键 词：百蕊颗粒 上呼吸道感染 支气管炎 肺炎 网络药理学 分子对接 

分 类 号：R932[医药卫生—生药学] R96[医药卫生—药学] R974