基于网络药理学及分子对接技术探究麻黄细辛附子汤治疗病态窦房结综合征的作用机制  

Investigating the mechanism of action of Mahuang Xixing Fuzi Decoction in the treatment of morbid sinus node syndrome based on network pharmacology and molecular docking technology

作　　者：明玥 李文杰[2] MING Yue;LI Wen-jie(Liaoning University of Traditional Chinese Medicine,Shenyang 110000,China;不详)

机构地区：[1]辽宁中医药大学,沈阳110000 [2]辽宁中医药大学附属医院心内一科,沈阳110000

出　　处：《中国处方药》2024年第3期21-26,共6页Journal of China Prescription Drug

摘　　要：目的利用网络药理学和分子对接技术研究麻黄附子细辛汤治疗病态窦房结综合征(Sick sinus syndrome,SSS)的活性成分及其潜在作用机制。方法采用GeneCards、OMIM、Disgent等数据库内容,结合TCMSP数据库,获得麻黄附子细辛汤药效物质基础及相应的靶点。利用Uniprot数据库,对靶点展开基因注释,利用Cytoscape3.9.0软件,构建出一个网络图。再基于STRING数据库构建蛋白网络互作(PPI)图,根据“介数中心”、“紧密密度”、“结点链接”为筛选条件,筛选后获得麻黄附子细辛汤治疗SSS的核心靶点,结合DAVID数据库,采用GO、KEGG等技术,使用AutoDock软件对疾病核心靶基因与潜在活性成分进行分子对接,以Pymol软件为平台,实现“关键靶点”的可视化。结果获得麻黄附子细辛汤75种有效成分和646个作用靶点,SSS疾病靶点1287个,其中麻黄附子细辛汤与SSS的交集靶点108个,包括NR3C1、AKT1、ESR1、TNF、CASP3、EGFR 6个核心靶点。筛选结果显示,GO项有697个,KEGG信号通路有137个。通过分子对接,发现其与靶标蛋白的相互作用能力良好。结论本研究提出了“多组分-多靶点-多途径”的药效物质基础,为临床应用提供了依据。Objective To study the active ingredients and their potential mechanism of action of Mahuang Xixing Fuzi Decoction in the treatment of sick sinus syndrome(SSS)by using network pharmacology and molecular docking technology.Methods On this basis,the contents of GeneCards,OMIM and Disgent databases,combined with TCMSP database,were used to obtain the pharmacological substance basis of ephedra and epimedium fine-octopus soup and the corresponding targets.Using the Uniprot database,gene annotation of the targets was carried out,and a network diagram was constructed using Cytoscape 3.9.0 software.A protein network interactions(PPI)diagram was constructed based on the STRING database,and filtered according to the conditions of"median center","compact density"and"node linkage".The core targets of Ephedra and Herba Epimedium Heterophyllum were obtained for the treatment of SSS.Combined with the DAVID database,the core target genes of the disease were molecularly docked with the potential active ingredients using the AutoDock software with GO and KEGG technologies,and the key targets were visualized using the Pymol software as a platform.Results The results showed that 75 active ingredients and 646 active targets were obtained,and 1287 SSS disease targets were identified,of which 108 intersected with SSS,including NR3C1,AKT1,ESR1,TNF,CASP3,EGFR,and 6 core targets.The screening results showed that there were 697 GO terms and 137 KEGG signaling pathways.By molecular docking,it was found that the interaction ability with target proteins was good.Conclusion This study proposed a"multi-component-multi-target-multi-pathway"pharmacodynamic material basis,which provides a basis for clinical application.

关 键 词：麻黄细辛附子汤 病态窦房结综合征 网络药理学 分子对接 作用机制 

分 类 号：R285[医药卫生—中药学]