基于网络药理学和分子对接探讨小儿退热口服液治疗感冒的作用机制  

Mechanism of action of Xiaoer Tuire oral liquid in treatment of cold:A study based on network pharmacology and molecular docking

作　　者：张翠英 姜艳艳[2,3] 陈玉平 ZHANG Cuiying;JIANG Yanyan;CHEN Yuping(Shouer Pharmaceutical(Beijing)Co.,Ltd.,Beijing 101304,China;School of Chinese Materia Medica,Beijing University of Chinese Medicine,Beijing 102488,China;Key Research Office of Identification of Effective Substances in Classic Traditional Chinese Medicine Prescriptions,State Administration of Traditional Chinese Medicine,Beijing 102488,China;Inner Mongolia Evergrand Pharmaceutical Co.,Ltd.,Chifeng 025250,Inner Mongolia,China)

机构地区：[1]首儿药业(北京)有限公司,北京101304 [2]北京中医药大学中药学院,北京102488 [3]国家中医药管理局“中药经典名方有效物质发现”重点研究室,北京102488 [4]内蒙古恒光大药业股份有限公司,内蒙古赤峰025250

出　　处：《湖南中医杂志》2024年第10期160-167,共8页Hunan Journal of Traditional Chinese Medicine

摘　　要：目的:基于网络药理学和分子对接探讨小儿退热口服液治疗感冒的作用机制。方法:通过HIT数据库筛选小儿退热口服液的成分和靶点,GeneCards数据库筛选感冒作用靶点,STRING数据库构建小儿退热口服液与感冒的蛋白质-蛋白质相互作用(PPI)网络,利用DAVID数据库进行基因本体(GO)功能和京都基因与基因组百科全书(KEGG)通路富集分析,采用分子对接技术对主要活性成分与核心靶点进行分子对接。结果:小儿退热口服液中有253种成分,247个靶点作用于感冒,包括肿瘤蛋白P53(TP53)、蛋白激酶B抗体(AKT1)、白细胞介素6(IL-6)、肿瘤坏死因子(TNF)、白细胞介素-1β(IL-1β)等,涉及磷脂酰肌醇3激酶-蛋白激酶B(PI3K-Akt)信号通路、TNF信号通路、白细胞介素信号通路。信号转导和转录激活因子3(STAT3)与孕酮、TP53与熊果酸、IL-6与熊果酸对接的结合能绝对值较大。结论:小儿退热口服液治疗感冒涉及多成分、多靶点、多通路,可能与抗炎的作用机制有关,该结论可为后续研究提供参考。Objective:To investigate the mechanism of action of Xiaoer Tuire oral liquid in the treatment of cold based on network pharmacology and molecular docking.Methods:HIT database was used to obtain the components and targets of Xiaoer Tuire oral liquid,and GeneCards database was used to obtain the action targets of cold.STRING database was used to establish a protein-protein interaction network for Xiaoer Tuire oral liquid and cold,and DAVID database was used to perform gene ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis.Molecular docking techniques were used to perform molecular doc-king between the main active components and the core targets.Results:A total of 253 components were obtained for Xiaoer Tuire oral liquid,and there were 247 targets acting on cold,including TP53,AKT1,IL-6,TNF,and IL-1β.The pathways involved included the PI3K-Akt signaling pathway,the TNF signaling pathway,and the interleukin signaling pathway.A relatively large absolute value was obtained for the binding energy between STAT3 and progesterone,between TP53 and ursolic acid,and between IL-6 and ursolic acid.Conclusion:Xiaoer Tuire oral liquid involves multiple components,targets,and pathways in the treatment of cold,which might be associated with the mechanism of action of anti-inflammation.These results provide a reference for subsequent studies.

关 键 词：感冒 小儿退热口服液 网络药理学 分子对接 

分 类 号：R259.116[医药卫生—中西医结合]