摘要
目的基于网络药理学和分子对接技术,探讨苏苏小儿止咳颗粒(SSXCG)治疗小儿咳嗽、咳痰、支气管炎疾病的作用机制和关键靶点。方法利用中药系统药理学数据库与分析平台(TCMSP)、中医药综合数据库(TCMID)等对SSXCG中的化橘红、紫苏叶、桔梗和甘草的靶点进行收集,通过查阅文献及靶点预测收集鞘蕊苏的作用靶点;通过GeneGards(https://www.genecards.org/)和在线人类孟德尔遗传数据库(OMIM)收集咳嗽、咳痰、支气管炎疾病的靶点。使用Metascape软件对收集靶点进行韦恩(venn)交集及富集分析。利用蛋白质相互作用网络数据库(STRING)平台和Cytoscape软件构建蛋白互作(PPI)网络。通过PyMOL和Autodock进行分子对接验证SSXCG活性成分与关键靶点之间的相互作用。结果通过网络药理学分析得到疾病和药物的共同潜在靶点558个,PPI分析得到核心靶点47个,京都基因与基因组百科全书(KEGG)富集到184条信号通路,将前20条进行可视化。豆甾醇、Forskoditerpene F、香蜂草苷、紫苏醛、柚皮苷可能是苏苏小儿止咳颗粒止咳、抗炎、治疗支气管炎的关键成分;基因本体(GO)与KEGG富集分析提示生物学主要过程集中于调节炎症反应,调节氧化应激、蛋白酪氨酸激酶活性等;作用通路可能是磷脂酰肌醇3-激酶/Akt通路、丝裂原活化蛋白激酶、人巨细胞病毒感染等信号通路;分子对接结果显示AKT1、STAT3等靶点可能是关键靶点。结论苏苏小儿止咳颗粒在对小儿咳嗽、咳痰、支气管炎疾病的治疗上具有多靶点、多通路、多系统的特征,为后续临床研究提供了新思路。
Objective To explore the mechanism and key targets of Susu Xiaoer cough granules(SSXCG)based on network pharmacology and molecular docking technology.Methods Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),Traditional Chinese Medicine Integrated Database(TCMID)and other databases were used to collect the targets of Citri Grandis Exocarpium,Perillae Folium,Platycodon grandiflorum and Glycyrrhizae Radix et Rhizoma in SSXCG,and the targets of Coleus forskohlii were collected by consulting the literature.The targets of cough disease were collected by GeneGards(https://www.genecards.org/)and Online Mendelian Inheritance in Man(OMIM).Metascape software was used to perform Venn and enrichment analysis on the collected targets.The protein-protein interaction(PPI)network was constructed using STRING platform and Cytoscape software.Molecular docking was performed by PyMOL and Autodock to verify the interaction between SSXCG active ingredients and key targets.Results Through network pharmacological analysis,a total of 558 common potential targets of diseases and drugs were obtained,and 47 core targets were obtained by PPI analysis.Kyoto Encyclopedia of Genes and Genomes(KEGG)was enriched to 184 signaling pathways,and the first 20 were visualized.Stigmasterol,Forskoditerpene F,vanillin,perillaldehyde and naringin may be the key components of Susu Xiaoer cough granules in relieving cough,anti-inflammation and treating bronchitis.Gene Ontology(GO)and KEGG enrichment analysis suggested that the main biological processes were focused on regulating inflammatory response,oxidative stress,protein tyrosine kinase activity,etc.The pathway may be Phosphatidylinositol 3-Kinase/Akt Pathway,Mitogen-Activated Protein Kinase,Human cytomegalovirus infection and other signal pathways.Molecular docking results showed that AKT1,STAT3 and other targets may be key targets.Conclusion SSXCG has the characteristics of multi-target,multi-channel and multi-system in the treatment of cough,expectoration and bronchitis in children,which provides a new idea for the follow-up clinical research.
作者
高玥皓
蔡楠
张文楠
宋兆辉
何毅
张依倩
GAO Yuehao;CAI Nan;ZHANG Wennan;SONG Zhaohui;HE Yi;ZHANG Yiqian(Tianjin University of Traditional Chinese Medicine,Tianjin 301617,China;State Key Laboratory of Chinese Medicine Modernization,Tianjin Key Laboratory of Component-Based Chinese Medicine,Tasly Pharmaceutical Group Co.Ltd.,Tianjin 300410,China)
出处
《天津药学》
2025年第3期350-357,共8页
Tianjin Pharmacy
关键词
苏苏小儿止咳颗粒
止咳
祛痰
支气管炎
网络药理学
分子对接技术
Susu Xiaoer cough granules
Cough
Expectorant
Bronchitis
Network pharmacology
Molecular docking methods
