基于网络药理学和分子对接技术探讨补中益气汤治疗小儿过敏性鼻炎-哮喘综合征的作用机制

doi:10.20274/j.cnki.issn.1674-3865.2026.02.002

中国中西医结合儿科学 ›› 2026, Vol. 18 ›› Issue (2): 98-103.doi: 10.20274/j.cnki.issn.1674-3865.2026.02.002

基于网络药理学和分子对接技术探讨补中益气汤治疗小儿过敏性鼻炎-哮喘综合征的作用机制

文炅楠¹, 王媛莎¹, 徐孟怡¹, 吕艺¹, 李海霞²()

410007 长沙，湖南中医药大学第一附属医院儿科（文炅楠，王媛莎，徐孟怡，吕艺）
410007 长沙，湖南省儿童医院儿科（李海霞）

收稿日期:2025-10-13 修回日期:2025-12-18 出版日期:2026-04-25 上线日期:2026-04-25
通讯作者: 李海霞 E-mail:459881218@qq.com
作者简介:文炅楠（2000-），女，湖南中医药大学2024级硕士研究生在读。研究方向：中医药诊治小儿肺系疾病的研究
基金资助:
湖南省卫生健康委科研计划项目(20255835);湖南省自然科学基金-医卫行业联合基金项目(2025JJ80627);国家中西医协同“旗舰”科室建设项目(国中医药综结合函〔2024〕221号);国家妇幼中医药特色建设单位(国卫妇幼卫便函〔2024〕35号)

Exploring the mechanism of action of Buzhong Yiqi decoction in the treatment of pediatric combined allergic rhinitis and asthma syndrome based on network pharmacology and molecular docking technology

Jiongnan WEN¹, Yuansha WANG¹, Mengyi XU¹, Yi LÜ¹, Haixia LI²()

^1.The First Hospital of Hunan University of Chinese Medicine, Changsha 410007, China
^2.Hunan Children's Hospital, Changsha 410007, China

Received:2025-10-13 Revised:2025-12-18 Published:2026-04-25 Online:2026-04-25
Contact: Haixia LI E-mail:459881218@qq.com
Supported by:
Scientific Research Project of Hunan Provincial Health Commission(20255835)

摘要/Abstract

摘要：

目的基于网络药理学和分子对接技术，探讨补中益气汤治疗小儿过敏性鼻炎-哮喘综合征（CARAS）的潜在作用机制。方法通过中药系统药理学数据库与分析平台筛选补中益气汤的活性成分及其靶点；从GeneCards与OMIM数据库获取鼻炎与哮喘的疾病靶点；取药物与疾病靶点交集，构建“药物-活性成分-疾病-靶点”网络及蛋白互作（PPI）网络；对交集靶点进行基因本体论（GO）功能与京都基因与基因组百科全书（KEGG）通路富集分析；最后应用分子对接模拟技术，对主要活性组分与核心靶蛋白之间的相互作用进行系统评估，以验证其特异性结合能力与潜在作用机制。结果共筛选出补中益气汤活性成分165个，对应靶点965个；与CARAS交集靶点185个。网络分析确定马尔肯久纳醇苯酯、花生四烯酸等为核心活性成分，肿瘤坏死因子（TNF）、白细胞介素-6（IL-6）、信号转导与转录激活因子3（STAT3）等为核心靶点。富集分析表明这些靶点显著富集于炎症反应、PI3K-Akt信号通路等过程。分子对接所得的结合自由能数据（均<-5 kcal/mol）表明主要活性化合物与核心靶蛋白间可实现稳定且有效的结合。结论补中益气汤可能通过马尔肯久纳醇苯酯等多种活性成分，作用于TNF、IL-6、STAT3等关键靶点，调控磷脂酰肌醇3-激酶/蛋白激酶B（PI3K-Akt）信号通路、Th17细胞分化等过程，从而抑制炎症反应，调节免疫平衡，发挥治疗CARAS的多靶点、多通路的协同作用。

关键词: 过敏性鼻炎-哮喘综合征, 补中益气汤, 网络药理学, 分子对接技术, 作用机制, 儿童

Abstract:

Objective To investigate the potential mechanism of Buzhong Yiqi decoction in the treatment of pediatric combined allergic rhinitis and asthma syndrome(CARAS) based on network pharmacology and molecular docking technology. Methods Active ingredients of Buzhong Yiqi decoction and their corresponding targets were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform. Disease targets related to rhinitis and asthma were collected from the GeneCards and OMIM databases. Common targets shared between the drug and diseases were identified, and a "drug-active ingredient-disease-target" network and a protein-protein interaction(PPI) network were constructed. Enrichment analysis of Gene Ontology(GO) functions and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathways was performed on the intersection targets. Finally, molecular docking simulations were applied to systematically evaluate the interactions between the main active components and core target proteins, thereby validating their specific binding capacity and potential mechanisms of action. Results A total of 165 active ingredients and 965 corresponding targets of Buzhong Yiqi decoction were screened out, among which 185 targets overlapped with CARAS-related targets. Network analysis identified malkangunin benzoate, arachidonic acid, and some others as core active components, while TNF, IL-6, STAT3 and some others were determined as core targets. Enrichment analysis revealed that these targets were significantly involved in biological processes such as inflammatory response and signaling pathways including PI3K-Akt. The binding free energies (all lower than -5 kcal/mol) resulting from molecular docking indicated that stable and effective binding could be achieved between the primary active compounds and core target proteins. Conclusion Buzhong Yiqi decoction may exert multi-target and multi-pathway synergistic effects in the treatment of CARAS by utilizing various active components such as malkangunin benzoate to act on key targets including TNF, IL-6, and STAT3. This regulates processes like the PI3K-Akt signaling pathway and Th17 cell differentiation, thereby inhibiting inflammatory responses and modulating immune balance.

Key words: Allergic rhinitis asthma syndrome, Buzhong Yiqi decoction, Network pharmacology, Molecular docking technology, Mechanism of action, Child

中图分类号:

R725.6

文炅楠, 王媛莎, 徐孟怡, 吕艺, 李海霞. 基于网络药理学和分子对接技术探讨补中益气汤治疗小儿过敏性鼻炎-哮喘综合征的作用机制[J]. 中国中西医结合儿科学, 2026, 18(2): 98-103.

Jiongnan WEN, Yuansha WANG, Mengyi XU, Yi LÜ, Haixia LI. Exploring the mechanism of action of Buzhong Yiqi decoction in the treatment of pediatric combined allergic rhinitis and asthma syndrome based on network pharmacology and molecular docking technology[J]. Chinese Pediatrics of Integrated Traditional and Western Medicine, 2026, 18(2): 98-103.

图/表 5

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靶点蛋白	malkangunin	arachidonate	Gomisin B
TNF	-7.6	-5.8	-6.5
IL-6	-8.3	-5.5	-6.8
STAT3	-7.1	-5.3	-6.8

基于网络药理学和分子对接技术探讨补中益气汤治疗小儿过敏性鼻炎-哮喘综合征的作用机制

Exploring the mechanism of action of Buzhong Yiqi decoction in the treatment of pediatric combined allergic rhinitis and asthma syndrome based on network pharmacology and molecular docking technology

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