首页|基于网络药理学与分子对接技术探究葛根调控脓毒症脑病的机制

基于网络药理学与分子对接技术探究葛根调控脓毒症脑病的机制

Mechanism of Pueraria Regulating Sepsis Encephalopathy Based on Network Pharmacology and Molecular Docking Technology

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目的:基于网络药理学和分子对接技术,探究传统中药葛根有效成分对脓毒症脑病调控的分子机制.方法:通过中药系统药理学数据库与分析平台(TCMSP)、传统中医百科全书(ETCM)和传统中药综合数据库(TCMID)获取中药葛根的有效成分及其潜在靶点.通过人类基因数据库(GeneCards)、在线孟德尔数据库(OMIM)和DisGeNET数据库获取脓毒症脑病的潜在致病靶点.使用STRING数据库建立葛根-脓毒症脑病潜在靶基因的相互作用网络图,并将其导入Cytoscape软件中,筛选出关键靶点基因.利用基因本体(GO)和京都基因与基因组百科全书(KEGG)富集分析进一步探讨葛根调控脓毒症脑病的机制和治疗效果.利用分子对接技术分析葛根与脓毒症脑病关键靶基因对接的最佳有效成分.结果:从中药葛根中筛选出5个活性成分和106个靶基因,其中62个靶基因与脓毒症脑病靶基因交叉,是潜在的治疗靶点.葛根有效成分刺芒柄花素、β-谷甾醇、葛根素、3'-甲氧基大豆苷元和大豆黄酮-4,7-醇二葡萄糖苷分别与脓毒症脑病靶基因过氧化物酶体增殖物激活受体γ、丝氨酸/苏氨酸蛋白激酶1、胱天蛋白酶3、基质金属蛋白酶-9和原癌基因(FOS)等表现出更好的相关性.葛根有效成分治疗脓毒症脑病有效成分的信号通路包括脂质代谢途径、B型肝炎途径、糖尿病并发症信号途径、松弛素信号途径和细胞凋亡途径等.分子对接结果表明,葛根素可能为治疗脓毒症脑病的有效成分.结论:葛根有效成分可通过调节过氧化物酶体增殖物激活受体γ等核心靶点调控脂质代谢等途径,发挥治疗脓毒症脑病的作用.
Objective:Based on the method of network pharmacology and molecular docking,the molecular mechanism of the regulation of the active components of pueraria on sepsis encephalopathy was explored.Methods:The active components and potential targets of Radix Pueraria were obtained through Traditional Chinese Medicine System Pharmacology Database and Analysis Platform(TCMSP),Encyclopedia of Traditional Chinese Medicine(ETCM) and Comprehensive Database of Traditional Chinese Medicine(TCMID).Potential pathogenic targets of septic encephalopathy were identified through human Gene Database(GeneCards),online Mendelian database(OMIM),and DisGeNET database.The interaction network diagram of potential target genes for pueraria-sepsis encephalopathy was established using STRING database,and imported into Cytoscape software to screen out key target genes.Gene ontology(GO) and Kyoto Encyclopedia of Genes and Genomes(KEGG) enrichment analysis were used to further explore the mechanism and therapeutic effect of pueraria regulating sepsis encephalopathy.Molecular docking technique was used to analyze the best effective components for docking pueraria with key target genes in sepsis encephalopathy.Results:Five active components and 106 target genes were screened from pueraria,of which 62 target genes crossed with the target genes of sepsis encephalopathy and were potential therapeutic targets.The active components of pueraria were thorns,β-sitosterol,puerariain,3'-methoxy soybeanoside,and soy oligition-4,7-alcohol glycoside showed better correlation with peroxisome profierator activated receptorγ,serine/threonine protein kinase 1,Cursin 3,matrix metal protease-9,and proto-oncogene(FOS),respectively.The signaling pathways of pueraria active ingredients for treating septic encephalopathy include lipid metabolism pathway,hepatitis B pathway,diabetes complication signaling pathway,relaxation signal pathway,and cell apoptosis pathway.Molecular docking results indicated that pueraria might be an effective ingredient for the treatment of sepsis encephalopathy.Conclusion:Active components of pueraria can regulate lipid metabolism by regulating core targets such as peroxisome profierator activated receptorγ,and play some roles for the treatment of septic encephalopathy.

sepsis encephalopathypuerariaperoxisome profierator activated receptor γnetwork pharmacologymolecular docking

陈明远、谢思怡、杨雯婧、杨帆

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山西医科大学 太原 030001

脓毒症脑病 葛根 过氧化物酶体增殖物激活受体γ 网络药理学 分子对接

2024

中西医结合心脑血管病杂志
中国中西医结合学会 山西医科大学第一医院

中西医结合心脑血管病杂志

CSTPCD
影响因子:1.463
ISSN:1672-1349
年,卷(期):2024.22(21)