摘要
目的回顾性研究三仁合剂治疗湿热型感冒的潜在物质基础和作用机制。方法利用中药系统药理学分析平台(TCMSP)获得三仁合剂中苦杏仁、豆蔻、薏苡仁、滑石、淡竹叶、姜半夏、通草、厚朴的活性成分和作用靶点,在UniProt数据库中检索靶点对应的基因,在GeneCards数据库获取感冒相关靶基因;采用String平台构建靶点蛋白互作(PPI)网络;通过DAVID数据库进行GO功能富集分析及KEGG通路富集分析,运用Cytoscape 3.7.0构建成分-靶点网络,并进行网络拓扑参数分析,预测其作用机制;通过Prism软件和Omicshare数据库制作分析柱状图及高级气泡图。结果三仁合剂中共得到52个活性成分,成分-靶点网络中得到38个节点、171条边,其中核心化合物包括槲皮素、木犀草素、黄芩素,关键靶点包括肿瘤坏死因子-α(TNF-α)、白细胞介素6(IL-6)、血管内皮生长因子A(VEGF-A)。GO功能富集分析得到GO条目1 555个,其中生物过程条目1 347个,细胞组成条目73个,分子功能条目135个;KEGG通路富集分析结果中,前20个信号通路主要有糖尿病并发症中的AGE-RAGE信号通路、流体剪切应力与动脉粥样硬化通路、致癌通路、疟疾等;分子对接结果显示,黄芩素与VEGF-A受体,(Flu A) M2,(Flu A) HA的结合能最低,分别为-26.36,-36.40,-38.91 kJ/mol;木犀草素与TNF-α的结合能最低,为-37.24 kJ/mol;槲皮素与IL-6的结合能最低,为-28.03 kJ/mol。结论三仁合剂中活性化合物有槲皮素、木犀草素、黄芩素等,可能通过作用于TNF-α,IL-6,VEGF-A,(Flu A) M2,(Flu A) HA等靶点调节多条信号通路,达到干预感冒的作用。
Objective To retrospectively study the potential material basis and mechanism of Sanren Mixture in the treatment of cold with damp-heat syndrome.Methods The active components and targets of Armeniacae Semen Amarum,Amomi Fructus Rotundus,Coicis Semem,Talcum,Lophatheri Herba,Pinelliae Rhizoma Praeparatum cum Zingibere et Alumine,Tetrapanacis Medulla and Magnoliae Officinalis were obtained through the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),then the genes corresponding to the targets in the UniProt database were searched and the cold-related target genes in the GeneCards database were obtained.The target protein-protein interaction(PPI)network was established through the String database.Gene ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed through the DAVID database.Components-targets network was established by the Cytoscape3.7.0,and network topology parameters were analyzed to predict its mechanism.Analytical histogram and advanced bubble chart were made by the Prism software and Omicshare database.Results A total of 52 active components were obtained from Sanren Mixture.A total of 38 nodes and 171 sides were obtained from components-targets network,of which the core chemical compounds included quercetin,luteolin,baicalein and key targets included tumor necrosis factor-α(TNF-α),interleukin-6(IL-6)and vascular endothelial growth factor-A(VEGF-A).A total of 1555 GO entries were obtained by GO functional enrichment analysis,of which 1347 entries of biological process,73 entries of cellular composition and 135 entries of molecular function.Top 20 signaling pathways in the KEGG enrichment analysis mainly included AGERAGE pathway of diabetic complications,fluid shear stress and atherosclerosis pathway,carcinogenic pathway,malaria and so on.Molecular docking results showed that the binding energy between baicalein and the VEGF-A receptor,(Flu A)M2,(Flu A)HA were the lowest,which were-26.36 kJ/mol,-36.40 kJ/mol and-38.91 kJ/mol,respectively,the binding energy between luteolin and TNF-αwas the lowest,which was-37.24 kJ/mol,and the binding energy between quercetin and IL-6 was the lowest,which was-28.03 kJ/mol.Conclusion Sanren Mixture has many active compounds such as quercetin,luteolin and baicalein,which may act on TNF-α,IL-6,VEGFA,(Flu A)M2,(Flu A)HA and other targets to regulate multiple signal pathways,so as to achieve the function of intervening cold.
作者
曾奇璐
苏泰安
贺桢翔
赵灵丽
郑荣蕾
刘涛
ZENG Qilu;SU Tai’an;HE Zhenxiang;ZHAO Lingli;ZHENG Ronglei;LIU Tao(Department of Life Science and Engineering,Southwest Jiaotong University,Chengdu,Sichuan,China 611756;Chongqing Taiji Group Tongjunge Pharmaceutical Ca,Ltd.,Chongqing,China 401336;Department of Pharmacy and Bioengineering,Chengdu University,Chengdu,Sichuan,China 610106)
出处
《中国药业》
CAS
2021年第21期29-34,共6页
China Pharmaceuticals
基金
四川省科技计划项目[20YYJC0203]
四川省成都市龙泉驿区科技项目[LQXKJ-ZX-2020-05]
成都大学CC国家众创空间2020年度创新创业教育专项课题[ccyg202001003]。
关键词
三仁合剂
网络药理学
分子对接
湿热型感冒
物质基础
作用靶点
Sanren Mixture
network pharmacology
molecular docking
cold with damp-heat syndrome
material basis
action targets
