摘要
目的:基于网络药理学联合分子对接技术探究驻春胶囊治疗骨质疏松症的作用机制。方法:应用中药系统药理学数据库与分析平台(Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,TCMSP)数据库筛选出本处方6味中药活性成分及作用靶点;从GeneCards,TTD和OMIM数据库查询疾病骨质疏松症靶点;利用R语言将药物活性成分相关的靶点和疾病靶点进行匹配映射取得交集靶点,运用Cytoscape 3.8.0软件构建“药物活性成分-作用靶点基因”网络,运用STRING软件构建蛋白相互作用网络,对所得网络进行计算,筛选发挥治疗作用的关键靶点;同时利用R语言相关数据包进行基因本体(Gene Ontology,GO)功能分析和京都基因与基因组百科全书(Kyoto Encyclopedia of Genes and Genomes,KEGG)信号通路分析;使用AutodockVina进行分子对接,计算核心靶点和驻春胶囊重要活性成分的结合度,利用LigPlot软件绘图。结果:①筛选得出驻春胶囊治疗骨质疏松症的核心活性成分,包括槲皮素、木犀草素、山柰酚、川皮苷、柚皮素、脱水淫羊藿素等,驻春胶囊治疗骨质疏松症的关键靶点蛋白包括丝氨酸/苏氨酸激酶1(AKT Serine/Threonine Kinase 1,AKT1)、雌激素受体1(Estrogen Receptor 1,ESR1)、白细胞介素(Interleukin,IL)-6等,分子对接结果显示驻春胶囊核心化合物与关键靶点蛋白结合稳定;②GO和KEGG分析结果显示,驻春胶囊可能通过影响P13KAkt信号通路、HIF-1信号通路、IL-17信号通路等通路,集中于调控细胞凋亡、细胞增殖、免疫等多生物功能来发挥其治疗骨质疏松症的作用;③结果证实驻春胶囊可通过多成分-多靶点-多途径的治疗特点干预骨质疏松症。
Objective:To explore the mechanism of the Zhuchun capsules(驻春胶囊)on osteoporosis based on network pharmacology plus molecular docking technology.Methods:TCMSP database was used to screen out the active components and targets of six traditional Chinese medicines.Search for osteoporosis targets from GeneCards,TTD and OMIM databases;R language was used to map the targets related to drug active ingredients and disease targets to obtain the intersection targets.Cytoscape 3.8.0 software was used to construct the network of drug active ingredients–target genes,and STRING software was used to construct the protein interaction network.The obtained network was calculated to screen the key targets that played a therapeutic role.At the same time,GO function analysis and KEGG signal pathway analysis were carried out by using R language-related data packets;AutodockVina was used for molecular docking to calculate the binding degree of core targets and important active components of Zhuchun capsules,and the LigPlot software was used for plotting.Results:①The core active components of Zhuchun capsules on osteoporosis were screened,including quercetin,luteolin,β-sitosterol,kaempferol,and nobiletin.The key target proteins of Zhuchun capsule on osteoporosis included AKT1,ESR1 and IL-6.Molecular docking results showed that the core compounds of Zhuchun capsules plus the key target proteins stably.②GO and KEGG analysis results showed that Zhuchun capsules may exert its efficiency on osteoporosis by regulating multiple biological functions such as apoptosis,cell proliferation and immunity,and affecting PI3K/AKT signaling pathway,HIF-1 signaling pathway and IL-17 signaling pathway.③The results confirmed that the Zhuchun capsules could intervene in osteoporosis through the treatment characteristics of multiple components,multiple targets and multiple pathways.
出处
《中医临床研究》
2021年第26期11-18,共8页
Clinical Journal Of Chinese Medicine
关键词
驻春胶囊
骨质疏松症
信号通路
网络药理学
The Zhuchun capsules
Osteoporosis
Network pharmacology
Signal pathway
