网络药理学联合分子对接探索五灵胶囊治疗慢性乙型肝炎的机制  

Mechanism of Wuling Capsules in treatment of chronic hepatitis B based on network pharmacology and molecular docking

作　　者：高冉冉[1] 李雯莉[1] 王莹[2] 曹阳 GAO Ran-ran;LI Wen-li;WANG Ying;CAO Yang(Emergency-Trauma Center,The First Affiliated Hospital of Xinjiang Medical University,Urumqi 830011,China;Department of Medical Management,Medical Department,The First Affiliated Hospital of Xinjiang Medical University,Urumqi China)

机构地区：[1]新疆医科大学第一附属医院急救·创伤中心,新疆乌鲁木齐830011 [2]新疆医科大学第一附属医院医务部医务管理科,新疆乌鲁木齐830011

出　　处：《现代药物与临床》2023年第9期2155-2162,共8页Drugs & Clinic

基　　金：新疆维吾尔自治区医院管理研究所项目(ZZQYYGLYJS-202103B)。

摘　　要：目的采用网络药理学和分子对接方法探究五灵胶囊治疗慢性乙型肝炎的机制。方法综合TCMSP、ETCM、BATMA-TCM数据库筛选五灵胶囊的成分和靶点。采用GeneCards、NCBI、DisGeNET数据库收集慢性乙型肝炎的靶点。运用STRING数据库构建五灵胶囊治疗慢性乙型肝炎的蛋白相互作用(PPI)网络图,并采用Cytoscape软件构建活性成分–交集靶点网络图。采用Oebiotech平台进行基因本体(GO)、京都基因与基因组百科全书(KEGG)富集分析。采用分子对接技术对五灵胶囊治疗慢性乙型肝炎的关键成分和核心靶点的结合进行验证。结果共筛选出异鼠李素、山柰酚、槲皮素、黄芩苷、灵芝酸R、灵芝醇F、赤芝酮A、丹参酮ⅡA、异丹参酮Ⅱ、木犀草素、戈米辛R等主要活性成分。共得到雌激素受体(ESR1)、过氧化物酶体增殖激活受体(PPARG)、人丝裂原激活蛋白激酶14(MAPK14)、一氧化氮合酶(NOS2)等29个五灵胶囊治疗慢性乙型肝炎的靶点。五灵胶囊治疗慢性乙型肝炎的主要途径有乙型肝炎、白细胞介素-17(IL-17)和肿瘤坏死因子(TNF)通路。分子对接结果显示,上述活性成分与其对应的慢性乙型肝炎靶标间均有较高的亲和力。结论五灵胶囊可能通过异鼠李素、山柰酚、槲皮素等活性成分及ESR1、白细胞介素-1β(IL-1β)、基质金属蛋白酶-9(MMP-9)等核心靶点治疗慢性乙型肝炎。Objective To explore the mechanism of Wuling Capsules in treatment of chronic hepatitis B by network pharmacology and molecular docking methods.Methods To screen the components and targets of Wuling Capsules by TCMSP,ETCM,and BATMA-TCM database,and collect the targets of chronic hepatitis B by GeneCards,NCBI,and DisGeNET databases.The protein interaction(PPI)network diagram of Wuling Capsules in treatment of chronic hepatitis B was constructed by using STRING database,and the active ingredient-intersection target network diagram was constructed by Cytoscape software.Oebiotech platform was used for GO and KEGG enrichment analysis.Molecular docking technology was used to verify the combination of key components and core targets of Wuling Capsules in treatment of chronic hepatitis B.Results Isorhamnetin,kaempferol,quercetin,baicalin,ganodermic acid R,Ganoderiol F,lucidone A,tanshinone ⅡA,isotanshinone Ⅱ,luteolin,gomisin R in Wuling Capsules were selected.A total of 29 targets including ESR1,PPARG,MAPK14,NOS2 were obtained for the treatment of chronic hepatitis B.The main therapeutic pathways of Wuling Capsules for chronic hepatitis B include hepatitis B,IL-17,and TNF pathways.Molecular docking results showed that the active ingredients had high affinity with their corresponding chronic hepatitis B targets.Conclusion Wuling Capsules may treat chronic hepatitis B through active ingredients such as isorhamnetin,kaempferol,quercetin,and core targets such as ESR1,IL-1β,MMP-9.

关 键 词：五灵胶囊 慢性乙型肝炎 网络药理学 分子对接 异鼠李素 山柰酚 槲皮素 黄芩苷 灵芝酸R 灵芝醇F 赤芝酮A 丹参酮ⅡA 

分 类 号：R96[医药卫生—药理学]