基于网络药理学和分子对接技术探讨山茶属植物治疗骨质疏松症作用机制  

Exploring Mechanism of Camellia Plants in Treating Osteoporosis Based on Network Pharmacology and Molecular Docking Technology

作　　者：李宁 王振华[1] 孙宗淼 LI Ning;WANG Zhenhua;SUN Zongmiao(Weifang Hospital of Traditional Chinese Medicine,Weifang Shandong 261041,China)

机构地区：[1]潍坊市中医院,山东潍坊261041

出　　处：《新中医》2024年第22期198-204,共7页New Chinese Medicine

基　　金：国家自然科学基金项目(82274684);山东省中医药科技计划项目(Q-2022020);潍坊市卫生健康委员会中医药科研计划项目(WFZYY2022-4-020)。

摘　　要：目的:基于网络药理学和分子对接技术探讨山茶属植物治疗骨质疏松症(OP)的作用机制。方法:检索本草组鉴平台(HERB)及文献收集山茶属植物的有效成分;利用Swiss Target Prediction数据库对山茶属植物的有效成分进行靶点预测;在GeneCards数据库检索并下载OP疾病相关靶点。通过韦恩图获取山茶属植物有效成分的作用靶点及OP疾病相关靶点的共同靶点。在STRING网站中建立中药-疾病共有靶点的蛋白-蛋白相互作用(PPI)网络,并将PPI网络输入Cytoscape3.8.1软件中进行可视化,筛选关键靶点。将共同靶点输入DAVID数据库中进行基因本体(GO)功能及京都基因与基因组百科全书(KEGG)通路富集分析。利用Auto Dock Vina软件对核心靶点与其对应中药有效成分进行分子对接,利用Pymol软件将对接结果进行可视化展示。结果:获取山茶属植物有效成分134个,与OP疾病靶点相关的有效成分16个,包括槲皮素、山柰酚、没食子酸乙酯、水杨酸乙酯等。获取有效成分作用靶点220个,OP疾病相关靶点1 436个,两者共同靶点56个。获得核心靶点5个,包括蛋白激酶B1 (AKT1)、雌激素受体1 (ESR1)、环加氧酶2 (PTGS2)、丝裂原活化蛋白激酶3 (MAPK3)、基质金属蛋白酶9 (MMP9)。GO功能富集分析结果得到生物学过程(BP) 169项,细胞组分(CC) 20项,分子功能(MF) 60项。KEGG通路富集分析结果得到相关信号通路65条。分子对接结果显示,5个核心靶点与其对应中药有效成分具有良好的亲和力。结论:山茶属植物治疗OP是一个多成分、多靶点、多通路参与的复杂过程。Objective:To explore the mechanism of action of Camellia plants in treating osteoporosis(OP)based on network pharmacology and molecular docking technology.Methods:The active ingredients of Camellia plants were collected from the HERB and literature;the Swiss Target Prediction database was used to predict the target of active ingredients in Camellia plants;OP disease-related targets were retrieved and downloaded from the GeneCards database.The common targets of active-ingredient targets of Camellia plants and OP disease-related targets were obtained through the Venn diagram.A protein-protein interaction(PPI)network of common targets between Chinese medicinals and diseases was established on the STRING website,and the PPI network was input into the Cytoscape3.8.1 software for visualization to screen key targets.The common targets were input into the DAVID database for Gene Ontology(GO)functional analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis.Auto Dock Vina software was used to perform molecular docking between core targets and their corresponding active ingredients in Chinese medicinals,and Pymol software was used to visualize the docking results.Results:A total of 134 active ingredients from Camellia plants were obtained,including 16 active ingredients related to OP disease targets,such as quercetin,kaempferol,ethyl gallate,and ethyl salicylate.There were 220 active ingredient targets,1436 OP disease-related targets,and 56 common targets for both.A total of five core targets were obtained,including protein kinase B1(AKT1),estrogen receptor 1(ESR1),cyclooxygenase-2(PTGS2),mitogen-activated protein kinase 3(MAPK3),and matrix metalloproteinase 9(MMP9).The GO functional enrichment analysis results obtained 169 biological processes(BP),20 cellular components(CC),and 60 molecular functions(MF).The KEGG pathway enrichment analysis resulted in 65 related signaling pathways.The molecular docking results showed that the five core targets had good affinity with their corresponding activ

关 键 词：骨质疏松症 山茶属植物 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]