基于网络药理学和分子对接技术探讨参芪扶正注射液治疗慢性阻塞性肺疾病的潜在药理学机制  

Unraveling the pharmacological mechanisms of Shenqi Fuzheng injection in chronic obstructive pulmonary disease:a network pharmacology and molecular docking approach

作　　者：刘芳琳 张春娟 沈秋跃 周昔程 赵越 富冯峰 刘芳 Fanglin Liu;Chunjuan Zhang;Qiuyue Shen#;Xicheng Zhou;Yue Zhao;Fengfeng Fu;Fang Liu(Department of Pharmacy,Haiyan People’s Hospital,Haiyan 314300,Zhejiang,China;Department of Respiratory and Critical Care,Haiyan People’s Hospital,Haiyan 314300,Zhejiang,China;Department of Pharmacy,the Southwest Hospital of Army Medical University,Chongqing 400038,China)

机构地区：[1]海盐县人民医院药剂科,浙江海盐314300 [2]海盐县人民医院呼吸与危重症医学科,浙江海盐314300 [3]陆军军医大学西南医院药学部,重庆400038

出　　处：《Journal of Chinese Pharmaceutical Sciences》2024年第4期339-351,共13页中国药学（英文版）

基　　金：Haiyan County Science and Technology Program(Grant No.2020SY10)。

摘　　要：参芪扶正注射液(SFI)是一种由黄芪(黄芪,HQ)和党参(党参,DS)组成的传统中药注射液,我们通过网络药理学和分子对接分析研究了SFI治疗慢性阻塞性肺病(COPD)的潜在机制和分子靶点。首先,我们在多个数据库中检索和筛选了SFI的潜在生物活性化合物和相应的COPD相关靶基因。随后,使用Cytoscape 3.9.1和STRING分析并构建了蛋白质-蛋白质相互作用(PPI)网络,以获得关键靶基因。随后,为了确定与SFI相关的潜在信号通路,研究人员进行了GO和KEGG富集研究,并进行了分子对接分析以验证结果。通过网络药理学分析,共获得65种活性成分(DS35种,HQ 30种)和233个关键靶点。其中,前五大生物活性成分(槲皮素、芹菜素、大豆异黄酮、山柰酚和木犀草素)和前五大靶点(TP53、AKT1、EP300、MAPK1和JUN)在分子对接分析中表现出良好的亲和力和稳定的结合力,结合能≤–5.0kcal/mol。这些研究结果表明,SFI可通过多种化合物和多种途径对慢性阻塞性肺病发挥治疗作用。此外,本研究还为SFI作为慢性阻塞性肺疾病的辅助治疗药物进一步应用于临床提供了药理学依据和参考。The Shenqi Fuzheng injection(SFI)represents a traditional Chinese medicine(TCM)formulation integrating Astragalus membranaceus(Huangqi,HQ)and Codonopsis pilosula(Danshen,DS).This investigation delved into elucidating the potential mechanisms and molecular targets of SFI in the context of chronic obstructive pulmonary disease(COPD)through comprehensive network pharmacology and molecular docking analyses.Initially,we probed the databases for potential bioactive compounds of SFI and identified relevant COPD-related target genes.Subsequent analyses,conducted using Cytoscape 3.9.1 and STRING,facilitated the construction of a protein-protein interaction(PPI)network to discern key target genes.Following this,Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses were employed to delineate putative SFI-related signaling pathways,and the results were validated through molecular docking analyses.The network pharmacology analyses revealed a total of 65 active components(35 associated with DS and 30 with HQ)and 233 key targets.Notably,the top five bioactive components(quercetin,apigenin,daidzein,kaempferol,and luteolin)and the top five targets(TP53,AKT1,EP300,MAPK1,and JUN)exhibited substantial affinity and stable binding,with a binding energy≤–5.0 kcal/mol in molecular docking analyses.These findings suggested that SFI potentially exerted therapeutic effects on COPD through the concerted action of multiple compounds and pathways.Additionally,the outcomes of this study laid a solid foundation for understanding the pharmacological aspects of SFI,offering valuable insights for its prospective clinical application as an adjuvant therapeutic agent for COPD.

关 键 词：参芪扶正注射液 COPD 网络药理学 分子对接 

分 类 号：R961.1[医药卫生—药理学]