基于网络药理学与分子对接技术探讨蒙药五味沙棘散治疗慢性阻塞性肺疾病作用机制  

Exploration on Action Mechanism of Mongolian Medicine Wuwei Shaji Powder in Treating Chronic Obstructive Pulmonary Disease Based on Network Pharmacology and Molecular Docking Techniques

作　　者：于媛 郑双成 白雪[1] 刘颖 卞明[1] 黄天鹏 YU Yuan;ZHENG Shuangcheng;BAI Xue;LIU Ying;BIAN Ming;HUANG Tianpeng(Inner Mongolia Minzu University,Tongliao Inner Mongolia 028000,China)

机构地区：[1]内蒙古民族大学,内蒙古通辽028000

出　　处：《新中医》2025年第6期162-169,共8页New Chinese Medicine

基　　金：内蒙古自然科学博士基金项目(2024BSZ020,2024BSZ028);内蒙古自治区直属高校基础科研业务费项目(GXKY22161)。

摘　　要：目的:运用网络药理学与分子对接技术探讨蒙药五味沙棘散(WWSJP)治疗慢性阻塞性肺疾病(COPD)的潜在作用机制。方法:通过TCMSP、SwissTargetPrediction数据库筛选WWSJP潜在活性成分及其靶点,应用GeneCards、OMIM、DisGeNet等疾病数据库检索COPD相关靶点。通过绘制韦恩图得到药物-疾病共有靶点,并利用String平台和Cytoscape 3.9.0软件获得共有靶点蛋白互作网络(PPI)和中药-成分-靶点网络;利用DAVID数据库对交集靶点进行GO富集分析和KEGG通路富集分析寻找WWSJP治疗COPD的重要信号通路;经PDB数据库查找核心靶点蛋白结构,使用分子对接技术预测主要活性成分与核心靶点蛋白匹配程度。结果:通过筛选获得WWSJP有效活性成分124个,潜在靶点936个,COPD相关疾病靶点816个。筛选出药物-疾病交集靶点103个,主要涉及PI3K-AKT、AGE-RAGE、JAK-STAT、MAPK等信号通路。分子对接结果显示WWSJP主要活性成分与VEGFA、IL-6、EGFR、PIK3CA、JAK2均有较强的结合能力,其中槲皮素与EGFR结合能力最强。结论:本研究发现蒙药WWSJP可能通过槲皮素、山柰酚、豆甾醇、异鼠李素、7-乙酰氧基-2-甲基异黄酮等多种活性成分作用于VEGFA、IL-6、EGFR、PIK3CA、JAK2等多个靶点,通过调控PI3K-Akt、AGE-RAGE、JAK-STAT、MAPK等多个信号通路,抑制COPD的炎症反应、氧化应激和细胞凋亡过程,从而发挥治疗COPD的作用。Objective:To explore the potential action mechanism of Mongolian medicine Wuwei Shaji Powder(WWSJP)in treating chronic obstructive pulmonary disease(COPD)by using network pharmacology and molecular docking techniques.Methods:Potential active components and their targets of WWSJP were screened through TCMSP and SwissTargetPrediction databases.COPD-related targets were retrieved from GeneCards,OMIM,and DisGeNet databases.A Venn diagram was used to identify common targets between the medicine and the disease,and the STRING platform and Cytoscape 3.9.0 software were utilized to construct a protein-protein interaction(PPI)network and a Chinese medicine-component-target network;GO enrichment analysis and KEGG pathway enrichment analysis of the intersecting targets were performed using the DAVID database to identify key signaling pathways involved in WWSJP's treatment of COPD;core target protein structures were obtained from the PDB database,and molecular docking techniques were used to predict the binding affinity between major active components and core target proteins.Results:A total of 124 active components and 936 potential targets of WWSJP were identified,along with 816 COPD-related targets.A total of 103 intersecting targets between the medicine and the disease were identified,mainly involving PI3K-AKT,AGE-RAGE,JAK-STAT,and MAPK signaling pathways.Molecular docking results showed that the main active components of WWSJP had strong binding abilities with VEGFA,IL-6,EGFR,PIK3CA,and JAK2,with quercetin showing the strongest binding affinity with EGFR.Conclusion:This study suggests that WWSJP can exert its therapeutic effects on COPD through multiple active components such as quercetin,kaempferol,stigmasterol,isorhamnetin,and 7-acetoxy-2-methylisoflavone.These components target VEGFA,IL-6,EGFR,PIK3CA,and JAK2,and regulate multiple signaling pathways including PI3K-AKT,AGE-RAGE,JAK-STAT,and MAPK,thereby inhibiting inflammatory reactions,oxidative stress,and apoptosis processes associated with COPD.

关 键 词：五味沙棘散 慢性阻塞性肺疾病 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]