摘要
目的 运用网络药理学和分子对接方法,探究血瘀核心方治疗系统性红斑狼疮(systemic lupus erythematosus,SLE)的作用机制.方法 通过TCMSP平台获取血瘀核心方组成药物的有效成分和作用靶点,通过GeneCards、OMIM、TTD和DrugBank数据库获取SLE的疾病靶点,取交集得到重合靶点.运用Metascape平台进行GO和KEGG富集分析;同时构建PPI网络图和中药-有效成分-靶点网络图,选择核心靶点及主要有效成分,运用AutoDock软件进行分子对接验证.结果 血瘀核心方中的7味中药共包含206种有效成分,经匹配后获得重合靶点77个,其中核心靶点40个.KEGG富集分析得出糖尿病并发症的AGE-RAGE信号通路、脂质和动脉粥样硬化、前列腺癌等18条重要通路;GO分析主要得出13个细胞组分,20个分子功能和20个生物过程.分子对接证明PTGS2、IL6等核心靶点与主要有效成分之间存在较高的结合活性.结论 血瘀核心方对SLE的治疗效果可能与JAK-STAT、趋化因子、NF-κB信号通路以及PTGS2、AKT1、CASP3等靶点相关.
Abstract
Objective To explore the mechanism of Xueyuhexin Decoction(XYHXD)in treating systemic lupus erythematosus(SLE)using network pharmacology and molecular docking.Methods The active components of the herbs from XYHXD and their targets were selected from TCMSP.Disease targets for SLE were retrieved from databases such as GeneCards,OMIM,TTD(Therapeutic Target Database),and DrugBank.Overlapping targets were obtained by intersection.GO(Gene Ontology)and KEGG(Kyoto Encyclopedia of Genes and Genomes)enrichment analyses were performed using the Metascape platform.Additionally,a Protein-Protein Interaction(PPI)network and an Herb-Active Component-Target network were constructed.Core targets and main active components were selected and AutoDock was used for molecular docking verification.Results A total of 206 active components were identified from the seven traditional Chinese medicinal herbs in the XYHXD.After matching,77 overlapping targets were obtained,including 40 core targets.KEGG enrichment analysis revealed 18 significant pathways,such as the AGE-RAGE signaling pathway in diabetic complications,lipid and atherosclerosis,prostate cancer,etc.GO analysis primarily identified 13 cellular components,20 molecular functions,and 20 biological processes.Molecular docking confirmed high binding activity between core targets such as PTGS2 and IL6 and the active effective components.Conclusions The therapeutic effects of XYHXD on SLE was probably associated with JAK-STAT,chemokine,NF-κB signaling pathways,and targets such as PTGS2,AKT1,and CASP3.
维普
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