ISSN 1674-3865  CN 21-1569/R
主管：国家卫生健康委员会
主办：中国医师协会
　　　辽宁省基础医学研究所
　　　辽宁中医药大学附属医院
中国中西医结合儿科学

中国中西医结合儿科学 ›› 2025, Vol. 17 ›› Issue (2): 109-115.doi: 10.20274/j.cnki.issn.1674-3865.2025.02.003

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基于网络药理学和分子对接技术探讨小儿咳嗽糖浆治疗感染后咳嗽的作用机制

周振华, 吴振起, 顾邺心, 李骄昌, 李美琪, 张希宁, 武美彤, 齐兆东, 林一辰   

  1. 110847 沈阳，辽宁中医药大学中医儿科学专业研究生（周振华，顾邺心，李骄昌，李美琪，张希宁，武美彤，林一辰）；110034 沈阳，辽宁中医药大学附属第二医院儿科（吴振起，齐兆东）；110031 沈阳，沈阳市中医外感病重点实验室（吴振起）
  • 收稿日期:2025-03-07 出版日期:2025-04-25 上线日期:2025-04-25
  • 通讯作者: 吴振起，E-mail:zhenqiwu@163.com
  • 基金资助:
    辽宁省自然科学基金应用基础研究计划项目（2022JH2/101300088）

Exploring the therapeutic mechanism of Xiaoer Kesou syrup for post infectious cough based on network pharmacology and molecular docking technology

ZHOU Zhenhua1,WU Zhenqi2,3,GU Yexin1,LI Jiaochang1,LI Meiqi1,ZHANG Xining1,WU Meitong1,QI Zhaodong2,LIN Yichen1   

  1. 1Liaoning University of Traditional Chinese Medicine,Shenyang 110847,China;2The Second Affiliated Hospital of Liaoning University of Traditional Chinese Medicine,Shenyang 110034,China;3Shenyang Key Laboratory of Traditional Chinese Medicine Exogenous Diseases,Shenyang 110031,China

  • Received:2025-03-07 Published:2025-04-25 Online:2025-04-25
  • Contact: WU Zhenqi，E-mail:zhenqiwu@163.com

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摘要： 目的:基于网络药理学和分子对接方法探讨小儿咳嗽糖浆治疗感染后咳嗽的作用机制。方法:利用多源数据库进行系统性分析与预测。通过TCMSP数据库筛选药物活性成分，结合PubChem数据库进行结构验证，并运用Swiss Target Prediction平台预测潜在作用靶点；同时借助OMIM、PharmGKB及GeneCards数据库获取感染后咳嗽相关疾病靶点，通过Venn分析建立药物疾病共有靶点集；采用Cytoscape 3-8-2构建多维度相互作用网络模型，包括“药物成分靶标疾病”网络及STRING数据库衍生的蛋白质相互作用网络（PPI），从中筛选核心生物活性物质及关键靶蛋白。运用Metascape平台实现GO功能分析及KEGG通路富集分析，并可视化通路靶点网络。最后采用AutoDock Vina进行分子对接验证，评估配体受体结合稳定性。结果:确定了小儿咳嗽糖浆的18种活性成分，并识别出273个药物疾病共同作用靶标。关键靶点主要涉及肿瘤蛋白p53（TP53）、蛋白激酶Bα（AKT1）、表皮生长因子受体（EGFR）、白细胞介素6（IL6）及原癌基因酪氨酸蛋白激酶（SRC）等核心调控节点。富集分析揭示其作用通路主要涉及恶性肿瘤相关信号转导（hsa05200）、磷脂酰肌醇3激酶（PI3K）和蛋白激酶B（AKT）信号级联反应（hsa04151）以及动脉粥样硬化形成机制（hsa05417）等生物过程。分子对接实验显示，关键药效成分与核心靶标间表现出良好的结合稳定性，其中海葱次苷A、刺芒柄花素与核心靶点AKT1、SRC的对接亲合度较高，显示出显著结合优势。结论:小儿咳嗽糖浆通过多成分调控多靶点、多通路发挥对感染后咳嗽的治疗作用，其作用机制可能涉及“抗炎抗病毒免疫调节”等多方面，本研究初步验证了该药物治疗感染后咳嗽的药理学作用机制，为临床治疗感染后咳嗽提供了新的治疗思路。

关键词: 感染后咳嗽, 小儿咳嗽糖浆, 网络药理学, 分子对接技术, 作用机制

Abstract: Objective:To investigate the therapeutic mechanism of Xiaoer Kesou syrup for post infectious cough(PIC) based on network pharmacology and molecular docking approaches.Methods:Multiple databases were used for systemic analysis and prediction.Active components of Xiaoer Kesou syrup were identified via the TCMSP,structural validation was made based on PubChem database,and the potential targets of action were predicted through Swiss Target Prediction platform.PIC related targets were retrieved from OMIM,PharmGKB,and GeneCards databases.Venn analysis was used to establish shared target sets between drug and disease.Cytoscape 3-8-2 was adopted to construct multi dimensional interaction network model,including "drugm component target disease" network and protein protein interaction(PPI) network derived from STRING databases,to identify core bioactive substances and core target proteins.Gene ontology(GO) functional analysis and Kyoto encyclopedia of genes and genomes(KEGG) pathways enrichment analysis were achieved by Metascape platform,and pathway target networks were visualized.Molecular docking validation was conducted using AutoDock Vina to evaluate the ligand receptor binding affinity.Results:Totally 18 active components in the Xiaoer Kesou syrup and 273 drug disease shared targets were identified.Core targets mainly involved TP53,AKT1,EGFR,IL6,and SRC.Enrichment analysis showed that the pathways of action mainly involved cancer related signaling transduction (hsa05200),PI3K/AKT signaling cascade (hsa04151),and development mechanism of atherosclerosis(hsa05417).Molecular docking confirmed stable binding affinities between key components and core targets(AKT1,SRC),in which the docking affinity was relatively high between proscillaridin A,formononetin and AKT1,SRC,showing significant binding advantages.Conclusion:Xiaoer Kesou syrup exerts therapeutic effects on post infectious cough through multi component regulation of multiple targets and pathways,and its mechanism of action may involve anti inflam mation,antivirus,immunomodulation and other aspects.This study preliminarily validates its pharmacological mechanisms in the treatment of post infectious cough,providing novel insights for clinical PIC treatment. 

Key words: Post infectious cough, Xiaoer Kesou syrup, Network pharmacology, Molecular docking technology, Mechanism of action