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作 者:梁蒙蒙 刘子尧 任瑞民 Liang Mengmeng;Liu Ziyao;Ren Ruimin(The Third Clinical College of Shanxi University of Chinese Medicine,Taiyuan Shanxi 030024;Shanxi Bethune Hospital,Taiyuan Shanxi 030032)
机构地区:[1]山西中医药大学第三临床学院,山西太原030024 [2]山西白求恩医院,山西太原030032
出 处:《山西中医药大学学报》2023年第6期676-682,共7页Journal of Shanxi University of Chinese Medicine
基 金:山西省中医药管理局科研课题(2022ZYYC062)。
摘 要:目的:通过网络药理学及分子对接技术研究萹蓄的主要活性成分,探讨其治疗尿路感染的作用机制。方法:运用中药系统药理学数据库与分析平台(TCMSP)收集萹蓄的有效成分和药物靶点,再通过人类基因数据库(GeneCards)找到疾病相关基因的靶点进行分析,对药物有效成分靶点和疾病靶点进行维恩(Venn)分析后得到二者的交集靶点,然后使用STRING数据库构建靶点蛋白互作(PPI)网络,通过R语言软件分析获得药物与疾病之间的交集靶点,使用Cytoscape 3.9.0软件绘制成分-靶点网络图,并在DAVID数据库中进行基因本体论(GO)富集分析和京都基因和基因组百科全书(KEGG)通路分析,最后进行活性成分及核心靶点的分子对接。结果:共筛选出6种主要化学成分,并确定了86个药物与疾病相对应的作用靶点。PPI网络发现雌激素受体1(ESR1)、白细胞介素-6(IL-6)、半胱氨酸蛋白酶3(CASP3)、V-Myc骨髓细胞瘤病毒癌基因同源物(MYC)、表皮生长因子受体(EGFR)、缺氧诱导因子1A(HIF1A)等关键靶点。分子对接结果表明,槲皮素与核心靶点IL6、MYC、CASP3、EGFR之间的结合能均≤-5 kcal/mol。结论:本研究初步验证了萹蓄治疗尿路感染的作用机制。研究表明,萹蓄具有多种成分和多种靶点,其作用机制具有多样性,对进一步研究萹蓄治疗尿路感染提供了参考。Objective:To investigate the main active components of Bianxu by network pharmacology and molecular docking technique,and to explore its mechanism of action in the treatment of urinary tract infection.Methods:Effective ingredients and drug targets of Bianxu were collected by using the TCM Systems Pharmacology Database and Analysis Platform(TCMSP),and disease-related gene targets were identified through the human gene database(GeneCards) for analysis.The intersection of drug effective ingredients targets and disease targets was obtained by Venn analysis.Then the target protein interaction(PPI)network was constructed by using STRING database,and the intersection targets between drugs and diseases were obtained through R language software analysis.Cytoscape 3.9.0 software was used to map the component-target network,and gene ontology(GO) enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway analysis were performed in the DAVID database.Finally,molecular docking of active components and core targets was performed.Results:A total of 6 main chemical components were screened out,and 86 drug targets corresponding to diseases were identified.PPI network identified key targets such as estrogen receptor 1(ESR1),interleukin-6(IL-6),caspase 3(CASP3),V-Myc avian myelocytomatosis viral oncogene homolog(MYC),epidermal growth factor receptor(EGFR),and hypoxia-inducible factor 1 alpha subunit(HIF1A).Molecular docking results showed that the binding energies between quercetin and the core targets of IL6,MYC,CASP3 and EGFR were all ≤-5 kcal/mol.Conclusion:The mechanism of Bianxu in the treatment of urinary tract infection has been preliminarily verified.Studies have shown that Bianxu has a variety of components and targets,and its mechanism of action is diverse,which provides a reference for further studies of Bianxu in the treatment of urinary tract infections.
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