基于网络药理学与分子对接技术研究白头翁汤治疗细菌性痢疾的潜在活性成分及作用机制  

Research on potential active ingredients and mechanisms of Baitouweng Decoction in the treatment of bacterial dysentery through network pharmacology and molecular docking

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作  者:罗裕 罗伟平[2] 彭晓青[3] 唐榕 李梅 LUO Yu;LUO Weiping;PENG Xiaoqing;TANG Rong;LI Mei(Office of the Hospital Ethics Committee,Guangzhou First People’s Hospital,School of Medicine,South China University of Technology,Guangzhou 510180,China;Operation Management Center,Guangzhou First People’s Hospital,School of Medicine,South China University of Technology,Guangzhou 510180,China;Department of Pharmacy,Guangzhou First People’s Hospital,School of Medicine,South China University of Technology,Guangzhou 510180,China;Office of the Drug Clinical Trial Institution,Guangzhou First People’s Hospital,School of Medicine,South China University of Technology,Guangzhou 510180,China)

机构地区:[1]广州市第一人民医院伦理委员会办公室,广东广州510180 [2]广州市第一人民医院运营管理中心,广东广州510180 [3]广州市第一人民医院药剂科,广东广州510180 [4]广州市第一人民医院药物临床试验机构办公室,广东广州510180

出  处:《广州医药》2025年第2期216-227,共12页Guangzhou Medical Journal

基  金:广东省基础与应用基础研究基金项目(2022A1515220163);广东省医院药学研究基金(澳美基金)项目(2022A29);广州市卫生健康科技一般引导项目(20241A010007);广州市中医药和中西医结合科技项目(20222A010006)。

摘  要:目的采用网络药理学方法与分子对接技术分析白头翁汤治疗细菌性痢疾(BD)的潜在活性成分与作用机制。方法借助中药系统药理学数据库与分析平台(TCMSP)及PubChem数据库检索筛选白头翁汤方的化学成分和作用靶点,通过Uniprot数据库校正基因名,同时通过比较毒物基因组学数据库(CTD)、药物靶标数据库(TTD)、GeneCards数据库和药物和药物靶标数据库(DRUGBANK)获得BD相关疾病靶点。经在线绘图平台微生信分析“活性成分-疾病”交集靶点,使用Cyoscape 3.7.2软件构建可视化的中药-活性成分-靶点网络、蛋白质互作网络,筛选潜在的关键活性成分与核心靶点;通过Metascape数据库对进行靶点的基因本体(GO)功能分析和京都百科全书基因和基因组通路数据库(KEGG)通路富集分析,同时使用Cyoscape 3.7.2软件构建基因-通路网络,筛选潜在的通路及其作用机制。同时采用分子对接技术对白头翁汤中关键活性成分和BD核心靶点进行分析。结果白头翁汤共筛选出266个潜在活性成分,其中,槲皮素、β-谷甾醇、异鼠李素、异延胡索单酚碱、小檗红碱、豆甾醇等66个关键活性成分可通过肿瘤坏死因子(TNF)、白细胞介素-6(IL-6)、前列腺素内过氧化物合酶2(PTGS2)、丝氨酸/苏氨酸蛋白激酶1(AKT1)、血管内皮生长因子A(VEGFA)、V-rel网状内皮细胞病毒癌基因同源物A(RELA)、半胱氨酸天冬氨酸蛋白酶3(CASP3)、白细胞介素-8(CXCL8)、白细胞介素-1B(IL-1B)、丝裂原活化蛋白激酶1(MAPK1)、白细胞介素-10(IL-10)等33个潜在交集靶点作用于BD。GO基因功能分析共得到生物过程(BP)条目20个、细胞组成(CC)条目6个、分子功能(MF)条目9个(P<0.01),主要涉及外部凋亡过程、细胞迁移正向调控、细胞因子受体结合、蛋白同源二聚活性、TNF受体超家族结合等生物进程。KEGG通路富集分析确定13条信号通路(P<0.01),主要涉及癌症信号通路、白细Objective To analyze the potential active ingredients and mechanism of Baitouweng Decoction in the treatment of bacillary dysentery(BD)by means of network pharmacology and molecular docking technology.Methods With the help of the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(Traditional Chinese Medicine Systems Pharmacology Database,TCMSP)and PubChem database to search and screen the chemical composition and target of Baitouweng Decoction,the gene name was corrected through the Uniprot database,and the CTD database,TTD database,GeneCards database and DRUGBANK database obtain BD-related disease targets.The intersection target was obtained through the online drawing platform,and Cytoscape 3.7.2 was used to construct a network of Pulsatilla active ingredient-component disease intersection target.The protein-protein interaction analysis of the intersection target was performed through the String database,and the Cytoscape 3.7.2 software was used for visualization.The Metascape database platform performed GO function analysis and KEGG pathway enrichment analysis on the target to predict its mechanism of action.The key active ingredient compounds in Baitouweng Decoction were molecularly docked with the core protein in the intersection target.Results A total of 266 potential active ingredients in Baitouweng Decoction were screened,of which 66 key active ingredients such as quercetin,β-sitosterol,isorhamnetin,Isocorypalmine,berberine,stigmasterol,etc.It acts on BD through 33 potential intersection targets such as TNF,IL-6,PTGS2,AKT1,VEGFA,RELA,CASP3,CXCL8,IL-1B,MAPK1,IL-10.GO gene function analysis yielded a total of 20 biological process(BP)entries,6 cell composition(CC)entries,and 9 molecular function(MF)entries(P<0.01),which mainly involve external apoptosis process and positive regulation of cell migration,Cytokine receptor binding,protein homodimerization activity,tumor necrosis factor receptor superfamily binding and other biological processes.KEGG pathway enrichment analysis ide

关 键 词:白头翁汤 细菌性痢疾 网络药理学 分子对接 活性成分 作用机制 

分 类 号:R285[医药卫生—中药学]

 

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