杜仲抗骨质疏松作用机制的网络构建及分子对接技术分析  

Analysis on Network Construction and Molecular Docking Technology of Eucommia Ulmoides Anti-Osteoporosis Mechanism

作　　者：董朋峻 张贤[2] 邵家豪 李超[1] Dong Pengjun;Zhang Xian;Shao Jiahao;Li Chao(Nanjing University of Chinese Medicine,Nanjing 210023,Jiangsu Province,China;Wuxi Affiliated Hospital of Nanjing University of Chinese Medicine,Nanjing 214071,Jiangsu Province,China)

机构地区：[1]南京中医药大学,江苏南京210023 [2]南京中医药大学无锡附属医院,江苏无锡214071

出　　处：《中国社区医师》2024年第33期83-85,88,共4页Chinese Community Doctors

基　　金：无锡市卫生健康委科研重大项目(编号:Z202020)。

摘　　要：目的:通过网络构建及分子对接技术分析杜仲抗骨质疏松的作用机制。方法:在中药系统药理学数据库与分析平台数据库中筛选杜仲有效成分及靶点,通过GeneCards、OMIM、TTD数据库搜集骨质疏松的疾病靶点,运用Cytoscape 3.9.0绘制“成分-靶点”网络图,基于Metascape数据库对靶点进行基因本体和京都基因与基因组百科全书富集分析,运用PyMOL等软件对分子进行对接验证。结果:杜仲抗骨质疏松主要活性成分为槲皮素、山柰酚、β-谷甾醇,核心靶点为白蛋白、白细胞介素-6、蛋白激酶B、肿瘤坏死因子、血管内皮生长因子A,主要涉及缺氧诱导因子-1、核因子κB、磷脂酰肌醇3激酶-蛋白激酶B等信号通路。分子对接结果显示,主要活性成分与关键靶点具有较好的结合活性。结论:杜仲能够通过多成分、多靶点、多通路对骨质疏松发挥治疗作用,可为进一步探索骨质疏松的治疗提供思路和理论依据。Objective:To analyze the mechanism of Eucommia ulmoides in anti-osteoporosis through network construction and molecular docking technology.Methods:The active components and targets of Eucommia ulmoides were screened using Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform database.The disease targets of osteoporosis were collected using GeneCards,OMIM and TTD databases.The"component-target"network diagram was constructed using Cytoscape 3.9.0.Gene Ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analysis was performed on targets using Metascape database.PyMOL and other software were used to verify the molecular docking.Results:The main active components of Eucommia ulmoides anti-osteoporosis were quercetin,kaempferol,β-sitosterol,and the core targets were albumin,interleukin-6,protein kinase B,tumor necrosis factor,vascular endothelial growth factor A,mainly involved in hypoxia-inducible factor-1,nuclear factorκB,phosphatidylinositol 3 kinase-protein kinase B and other signaling pathways.The results of molecular docking showed that the main active components had good binding activity to the key targets.Conclusion:Eucommia ulmoides can play a role in the treatment of osteoporosis through multi-component,multi-target and multi-pathway,and can provide ideas and theoretical basis for further exploration of osteoporosis treatment.

关 键 词：杜仲 骨质疏松 网络构建 分子对接 

分 类 号：R285[医药卫生—中药学] R589.5[医药卫生—中医学]