基于网络药理学和分子对接技术探究三拗鱼龙合剂治疗新型冠状病毒感染后咳嗽作用机制  

Exploration of Mechanism of San'ao Yulong Mixture in Treating Cough After COVID-19 Infection Based on Network Pharmacology and Molecular Docking Technology

作　　者：韩双 李桂萍 张晓莉 班文明 彭灿 HAN Shuang;LI Guiping;ZHANG Xiaoli;BAN Wenming;PENG Can(Taihe Hospital of Traditional Chinese Medicine Affiliated to Anhui University of Chinese Medicine,Taihe Anhui 236600,China;School of Pharmacy,Anhui University of Chinese Medicine,Hefei Anhui 230012,China)

机构地区：[1]安徽中医药大学附属太和中医院,安徽太和236600 [2]安徽中医药大学药学院,安徽合肥230012

出　　处：《新中医》2025年第5期195-201,共7页New Chinese Medicine

基　　金：安徽省临床医学研究转化专项(202304295107020116);安徽中医药大学科研基金项目(2023LCTH06);安徽省高等学校科学研究项目(2024AH050945);阜阳市卫生健康科研项目(FY2023-082)。

摘　　要：目的:通过网络药理学和分子对接技术探究三拗鱼龙合剂治疗新型冠状病毒性肺炎(COVID-19)患者咳嗽作用机制。方法:基于TCMSP数据库检索三拗鱼龙合剂潜在活性成分及其作用靶点,并与GeneCards、OMIM、PharmGkb、TTD和DrugBank数据库中COVID-19相关咳嗽疾病靶点取交集,获得三拗鱼龙合剂治疗COVID-19相关咳嗽的关键靶点,并对关键靶点进行生物富集分析。通过STRING平台和R软件,对关键靶点进行蛋白互作网络(PPI)和拓扑分析,获得治疗核心靶点。通过分子对接技术对核心靶点相应的化合物进行验证。结果:共获得三拗鱼龙合剂治疗COVID-19相关咳嗽的关键靶点146个,构建PPI网络经拓扑分析后,最终获得核心靶点15个。生物学富集分析提示,关键靶点主要富集于脂质与动脉粥样硬化和高级糖基化终末产物-受体信号通路。分子对接结果表明,核心靶点中,STAT3、TP53、EGFR和IL6与对应的化合物licochalcone a、quercetin、quercetin和luteolin可形成稳定构象。结论:三拗鱼龙合剂中主要活性成分槲皮素、木犀草素和山奈酚等可通过脂质代谢相关信号通路发挥抗病毒作用,并改善COVID-19患者咳嗽等呼吸道症状。Objective:To explore the mechanism of San'ao Yulong Mixture in treating cough in patients with Coronavirus Disease 2019(COVID-19)through network pharmacology and molecular docking technology.Methods:Potential active components and their targets of San'ao Yulong Mixture were searched based on the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP).The intersection of these targets with COVID-19-related cough disease targets from GeneCards,Online Mendelian Inheritance in Man(OMIM),PharmGkb,Therapeutic Target Database(TTD),and DrugBank databases was obtained to identify key targets of San'ao Yulong Mixture for treating COVID-19-related cough.Biological enrichment analysis was performed on these key targets.The protein-protein interaction(PPI)network and topological analysis of the key targets were conducted via the STRING platform and R software to obtain therapeutic core targets.The corresponding compounds of the core targets were validated through molecular docking technology.Results:A total of 146 key targets of San'ao Yulong Mixture for treating COVID-19-related cough were obtained.After constructing the PPI network and performing topological analysis,15 core targets were ultimately identified.Biological enrichment analysis suggested that the key targets were mainly enriched in lipid and atherosclerosis and advanced glycosylation end product-receptor signaling pathways.Molecular docking results indicated that among the core targets,STAT3,TP53,EGFR,and IL6 could form stable conformations with the corresponding compounds licochalcone a,quercetin,quercetin,and luteolin,respectively.Conclusion:The main active components of San'ao Yulong Mixture,such as quercetin,luteolin,and kaempferol,can exert antiviral effects through lipid metabolism-related signaling pathways and improve respiratory symptoms such as cough in COVID-19 patients.

关 键 词：网络药理学 分子对接 三拗鱼龙合剂 咳嗽 新型冠状病毒性肺炎 

分 类 号：R285[医药卫生—中药学]