基于网络药理学和分子对接技术的万应胶囊治疗急性上呼吸道感染伴发热作用机制研究  

Study on mechanisms of wanying capsule in the treatment of acute upper respiratory infection with fever based on network pharmacology and molecular docking

作　　者：李佳怡 周晓春 郭媛媛 顾媛媛[3] 何婷[3] 李慧[2] 薛春苗[1] 曹俊岭[4] LI Jia-yi;ZHOU Xiao-chun;GUO Yuan-yuan;GU Yuan-yuan;HE Ting;LI Hui;XUE Chun-miao;CAO Jun-ling(Department of Pharmacy,Dongzhimen Hospital,Beijing University of Chinese Medicine,Beijing 100700,China;School of Chinese Materia Medica,Beijing University of Chinese Medicine,Beijing 102488,China;Department of Pharmacy,Dongfang Hospital,Beijing University of Chinese Medicine,Beijing 100078,China;Dongzhimen Hospital,Beijing University of Chinese Medicine,Beijing 100700,China)

机构地区：[1]北京中医药大学东直门医院药学部,北京100700 [2]北京中医药大学中药学院,北京102488 [3]北京中医药大学东方医院药学部,北京100078 [4]北京中医药大学东直门医院,北京100700

出　　处：《临床药物治疗杂志》2023年第5期63-69,共7页Clinical Medication Journal

摘　　要：目的基于网络药理学和分子对接技术探讨万应胶囊治疗急性上呼吸道感染伴发热的作用靶点与分子机制。方法从中药系统药理学数据库与分析平台(TCMSP)、草药成分和靶标数据库(HIT)、本草组鉴数据库(HERB)检索万应胶囊的活性成分,通过SwissTargetPrediction平台预测潜在的作用靶点。在GeneCards、OMIM、DisGeNET数据库中筛选急性上呼吸道感染伴发热的潜在作用靶点。采用STING平台构建PPI网络,通过Cytoscape软件进行网络拓扑计算并筛选潜在关键靶点,通过R软件进行GO功能及KEGG通路富集分析,构建“中药-活性成分-靶点-信号通路-疾病”网络。采用分子对接技术预测潜在活性成分和靶点结合性能。结果共筛选万应胶囊有效活性成分51种,相应基因靶点707个,疾病的相关靶点754个。万应胶囊治疗急性上呼吸道感染伴发热的潜在靶点123个,其中关键靶点为STAT3、HRAS、SRC、PIK3R1、PTPN11。KEGG富集分析显示,关键信号通路包括HIF-1、AGE-RAGE、PI3K-Akt等。分子对接结果显示,arveninⅠ和6-阿魏酰梓醇可能是核心活性化合物。结论万应胶囊通过多组分、多靶点及多通路协同机制干预急性上呼吸道感染伴发热,其与细胞增殖和代谢、磷酸化调节、免疫系统、激酶活性及信号受体结合等机制密切相关。Objective To explore the therapeutic target and molecular mechanism of wanying capsule in the treatment of acute upper respiratory infection with fever based on network pharmacology and molecular docking.Methods We retrieved the active ingredients of wanying capsule using Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),Herbal Ingredients'Targets Platform(HIT)and HERB databases.Potential targets were predicted using the SwissTargetPrediction platform.Acute upper respiratory infection with fever targets were screened by GeneCards,OMIM and DisGeNET databases.STRING platform was use to construct protein protein interaction(PPI)network,and the potential key targets were screened through network topology calculation using Cytoscape software,and performed GO function and KEGG pathway enrichment analyses were preformed using R software.Following that,the"herbs-active ingredients-targets-signaling pathways-diseases"network was created.Finally,the binding properties of potential active ingredients and targets were predicted by molecular docking.Results A total of 51 active ingredients of wanying capsule and 707 corresponding gene targets were screened.Meanwhile,754 differential targets in acute upper respiratory infection accompanied with fever were screened.There were 123 potential targets for wanying capsule in the treatment of acute upper respiratory infection accompanied with fever,among which the key targets were STAT3,HRAS,SRC,PIK3R1,and PTPN11.The KEGG pathway enrichment analysis showed that key signal pathways included HIF-1,AGE-RAGE,and PI3K-Akt.Molecular docking results showed that arveninⅠand 6-ferulylazinol might be the crucial active ingredients.Conclusion This study reveals that wanying capsule may act on acute upper respiratory infection with fever through multi-component,multi-target and multipathway synergistic mechanisms.This may be closely related to cell proliferation and metabolism,phosphorylation regulation,immune system,kinase activity,signal receptor binding

关 键 词：万应胶囊 急性上呼吸道感染 发热 网络药理学 分子对接 

分 类 号：R974[医药卫生—药品] R286[医药卫生—药学]