摘要
目的:采用网络药理学和分子对接探讨“知母-牡丹皮”治疗系统性红斑狼疮(SLE)的关键靶点及分子机制。方法:利用TCMSP数据库查找知母-牡丹皮中药物所含有的化学成分,通过GeneCards、OMIM、TTD、DrugBank和DisGeNET数据库检索SLE疾病的相应靶点,将药物与疾病的基因映射得到知母-牡丹皮治疗SLE的目标靶点;采用Cytoscape软件筛选核心靶点,构建知母-牡丹皮“中药—有效成分—靶点”网络。将交集靶点导入Metascape数据库进行GO、KEGG富集分析,利用Auto Dock Tools软件进行分子对接。结果:共得到出知母-牡丹皮16个活性成分,预测193个对应靶点,与SLE的3224个疾病靶点共有的靶点为127个,主要有效化合物为槲皮素、山柰酚、淫羊藿苷元、豆甾醇和薯蓣皂苷元等;目标靶点为AKT1、TNF、IL-6、VEGFA、TP53。KEGG共获得194条富集结果,GO共获得1877条。分子对接结果表明主要有效成分可以和目标靶点结合,结合构象稳定。结论:通过网络药理学验证了知母-牡丹皮多成分、多靶点、综合作用的特点,推测了知母-牡丹皮在SLE治疗中的可能作用机制,为其进一步研究提供理论依据。
Objective:To explore the key targets and molecular mechanism of“Anemarrhena-Moutan Cortex”in the treatment of systemic lupus erythematosus(SLE)by using network pharmacology and molecular docking.Methods:The TCMSP database was used to find the chemical components contained in the medicines in Zhimu-Moutan Cortex,and the corresponding targets of SLE diseases were searched through the GeneCards,OMIM,TTD,DrugBank and DisGeNET databases,and the genes of the drugs and diseases were mapped to obtain the Anemarrhena-Moutan Cortex Cortex Moutan is the target target for SLE treatment;the core target is screened by Cytoscape software,and the“Chinese medicine-active ingredient-target”network of Anemarrhena-Moutan Cortex is constructed.The intersection targets were imported into the Metascape database for GO and KEGG enrichment analysis,and the Auto Dock Tools software was used for molecular docking.Results:A total of 16 active components of Anemarrhena-Moutan Cortex were obtained,and 193 corresponding targets were predicted.127 targets were shared with 3224 disease targets of SLE.The main effective compounds were quercetin,kaempferol,Icarigenin,stigmasterol and diosgenin,etc.;the targets are AKT1,TNF,IL-6,VEGFA,TP53.A total of 194 enrichment results were obtained by KEGG and 1877 by GO.Molecular docking results show that the main active ingredient can bind to the target,and the binding conformation is stable.Conclusion:Through network pharmacology,the characteristics of multi-component,multi-target and comprehensive effects of Zhimu-Moutan Cortex were verified,and the possible mechanism of Zhimu-Moutan Cortex in the treatment of SLE was speculated to provide a theoretical basis for further research.
作者
胡赛赛
万磊
刘健
黄传兵
李方泽
陈莹莹
程静
HU Saisai;WAN Lei;LIU Jian;HUANG Chuanbing;LI Fangze;CHEN Yingying;CHENG Jing(Anhui University of Chinese Medicine,Anhui Hefei 230031,China;The First Affiliated Hospital of Anhui University of Chinese Medicine,Anhui Hefei 23003,China)
出处
《中医药临床杂志》
2023年第7期1339-1346,共8页
Clinical Journal of Traditional Chinese Medicine
基金
国家自然基金面上项目(81973655)
国家自然基金面上项目(82274501)
国家中医药管理局第七批全国老中医药专家学术经验继承项目(国中医药人教函[2022]76号)
安徽省高校优秀青年人才支持计划项目(皖教秘人[2022]11号)
新安医学教育部重点实验室(2020xayx04)
安徽省高等学校质量工程项目省级教育教学改革研究项目(2022jyxm883)
安徽省高校科学研究项目(研究生课题)(YJS20210484)。
关键词
知母-牡丹皮
系统性红斑狼疮
网络药理学
分子对接
Anemarrhena-Moutan Cortex
Systemic lupus erythematosus
Network pharmacology
Molecular docking
作者简介
通讯作者:万磊(1982-),男,医学博士,硕士研究生导师。研究方向:中医药防治风湿病。E-mail:yxwanlei@163.com;胡赛赛(1998-),女,硕士研究生。研究方向:中医药防治风湿免疫病。E-mail:2429829002@qq.com。
