基于网络药理学方法和分子对接技术探讨瓜蒌-薤白药对治疗胸闷变异性哮喘的作用机制  

Mechanism of action of couplet medicines of Gualou-Xiebai in the treatment of chest tightness variant asthma based on network pharmacology and molecular docking technique

作　　者：郭森 朱慧志[2] Guo Sen;Zhu Huizhi(First School of Clinical Medicine of Anhui University of Chinese Medicine,Hefei Anhui 230038;Respiratory Medicine Department of the First Affiliated Hospital of Anhui University of Chinese Medicine,Hefei Anhui 230031)

机构地区：[1]安徽中医药大学第一临床医学院,安徽合肥230038 [2]安徽中医药大学第一附属医院呼吸内科,安徽合肥230031

出　　处：《山西中医药大学学报》2025年第1期75-84,91,共11页Journal of Shanxi University of Chinese Medicine

基　　金：胡国俊全国名中医传承工作室建设项目[2022nqgmzyccgzs(zycz)20220083];新安绩溪胡氏内科流派工作室建设项目(皖中医药发展秘[2021]30号);安徽省第6批创新领军人才特支计划(T000614)。

摘　　要：目的:运用网络药理学方法和分子对接技术探讨“瓜蒌-薤白”药对治疗胸闷变异性哮喘(CTVA)的作用机制。方法:从TCMSP数据库中获取“瓜蒌-薤白”药对的有效成分并筛选相关的蛋白靶点,利用Gene Cards、OMIM数据库获取CTVA的疾病靶点,并构建“中药-成分-靶点”网络,进行网络拓扑学分析。通过蛋白互作网络(PPI)进行预测,筛选出关键靶点,进行GO功能分析和KEGG通路富集分析。构建“药物-成分-靶点-通路-疾病”网络图,使用AutoDockTools 1.5.6软件将筛选出的核心靶点和活性成分进行分子对接。结果:通过筛选后获得“瓜蒌-薤白”药对12种有效活性成分和394个作用靶点,CTVA疾病靶点2505个。“瓜蒌-薤白”药对与CTVA的交集靶点211个,其中包括Akt1、IL6、TNF、SRC、EGFR、ESR1等核心靶点。GO功能富集分析包括2465个功能模块,KEGG通路富集分析获得204条信号通路。分子对接结果显示,各个成分与靶点对接结果良好。结论“:瓜蒌-薤白”药对可通过多成分、多靶点和多通路发挥其对CTVA的治疗作用,初步预测了“瓜蒌-薤白”药对治疗CTVA的潜在作用机制,为探索治疗CTVA的潜在药物提供新思路。Objective:To explore the mechanism of action of couplet medicines of Gualou-Xiebai in the treatment of chest tightness variant asthma(CTVA)by using network pharmacology and molecular docking technology.Methods:The active ingredients of couplet medicines of Gualou-Xiebai were obtained from the TCMSP database,and the related protein targets were screened.Gene Cards and OMIM databases were used to obtain the disease targets of CTVA.The“Chinese herbs-ingredient-target”network was constructed,and the network topology was analyzed.Predictions were made by protein-protein interaction(PPI)and key targets were screened for GO function analysis and KEGG pathway enrichment analysis.The“drug-ingredient-target-pathway-disease”network was constructed.The core targets and active ingredients were molecularly docked by using AutoDockTools 1.5.6 software.Results:After screening,12 active ingredients and 394 targets of couplet medicines of Gualou-Xiebai were obtained,and 2505 disease targets of CTVA were identified.A total of 211 intersection targets were identified between the couplet medicines of Gualou-Xiebai and CTVA,including the core targets of Akt1,IL6,TNF,SRC,EGFR,and ESR1.GO functional enrichment analysis included 2465 functional modules.KEGG pathway enrichment analysis identified 204 signaling pathways.The molecular docking results showed that each component docked well with the target.Conclusion:The couplet medicines of Gualou-Xiebai can exert its therapeutic effects on CTVA through multi-components,multi-targets and multi-pathways,and the potential mechanism of action of couplet medicines of Gualou-Xiebai in the treatment of CTVA has been predicted preliminarily,which can provide a new way of thinking for exploring the potential medicines for the treatment of CTVA.

关 键 词：胸闷变异性哮喘 瓜蒌 薤白 网络药理学 分子对接 

分 类 号：R256.12[医药卫生—中医内科学] R562.2[医药卫生—中医学]