基于网络药理学及分子对接探讨骨松宝颗粒治疗骨质疏松的机制  

The Mechanism of Gusongbao Granule in Treating Osteoporosis Based on Network Pharmacology and Molecular Docking Method

作　　者：王相安 张匀[1] 王慧铭[2] WANG Xiang-an;ZHANG Yun;WANG Hui-ming(Department of Nutrition,the First Affiliated Hospital,Zhejiang University School of Medicine,Hangzhou 310003,China;College of Pharmacy,Zhejiang Chinese Medical University,Hangzhou 310053,China)

机构地区：[1]浙江大学医学院附属第一医院营养科,浙江杭州310003 [2]浙江中医药大学药学院,浙江杭州310053

出　　处：《现代中药研究与实践》2022年第4期87-92,共6页Research and Practice on Chinese Medicines

基　　金：浙江省医学会临床科研基金项目(2018ZYC-A15)。

摘　　要：目的基于网络药理学和分子对接方法探讨骨松宝颗粒的有效成分治疗骨质疏松的机制。方法利用TCMSP、TCMID、ETCM及中药与化学成分数据库筛选出骨松宝颗粒的活性成分及其靶点,运用Uniprot数据库获取标准化的靶点名称,同时利用Cytoscape3.7.2构建“药物-活性成分-靶点”网络。通过GeneCards、OMIM数据库收集骨质疏松靶点,同时利用Venny 2.1.0获取“药物-疾病”的交集靶点绘制韦恩图,通过STRING平台构建PPI网络图,并运用Cytoscape 3.7.2中CytoNCA插件筛选关键靶点。利用Metascape数据库进行GO功能和KEGG通路富集分析。最后利用AutoDock Vina 1.1.2对关键靶点和活性成分进行分子对接。结果通过筛选共获得60个活性成分,88个“药物-疾病”交集靶点;GO分析获得1570个条目,分别为1419项BP,105项MF及46项CC条目。KEGG分析得到187条信号通路;分子对接结果显示关键靶点与核心活性成分具有较好的结合活性。结论骨松宝颗粒通过多成分、多靶点、多通路治疗骨质疏松。Objective To explore the mechanism of Gusongbao granule in the treatment of osteoporosis based on network pharmacology and molecular docking methods.Methods The active components and targets of Gusongbao granule were selected from TCMSP,TCMID and ETCM database.The Uniprot database was used to obtain standardized target names.The Cytoscape3.7.2 was utilized to construct“drug-active component-target”interaction network.GeneCards and OMIM databases were used to screen the action targets of osteoporosis,and the Wayne map of“drug-disease”was built by Venny 2.1.0.The STRING platform was applied to analyze protein interactions(PPI network),while the key targets were filtrated by CytoNCA.The GO bioprocess analysis and KEGG pathway enrichment analysis were performed using Metascape database.Finally,the AutoDock Vina 1.1.2 was used for molecular docking of key targets and components.Results 60 kinds of active components and 88“drug-disease”targets were obtained by screening.GO analysis acquired 1570 items,1419 BP,105 MF and 46 CC,respectively.KEGG analysis acquired 187 signaling pathways.The molecular docking results showed the core targets had great binding activity with key active ingredients.Conclusion Gusongbao granule is able to treat osteoporosis by multiple components,multiple targets and multiple pathways.

关 键 词：骨松宝颗粒 骨质疏松 网络药理学 分子对接 

分 类 号：R285.6[医药卫生—中药学]