摘要
目的基于网络药理学和分子对接方法预测复方丹参滴丸(CDDP)治疗骨关节炎(OA)的作用机制。方法利用TCMSP数据库筛选CDDP主要化合物及靶点信息;查询GeneCards、OMIM、DisGenet数据库搜集OA相关蛋白靶点;利用Venn在线工具构建药物和疾病共同靶点;利用String 11.0平台构建蛋白质相互作用网络;采用Cytoscape 3.9.1软件构建药物-成分-靶点-疾病网络;使用R包clusterProfiler进行基因本体(GO)及京都基因与基因组百科全书(KEGG)通路富集分析;采用AutoDock Vina进行分子对接。结果CDDP与OA交集靶点有44个,KEGG通路富集发现,磷脂酰肌醇3-激酶/蛋白激酶B及白细胞介素-17信号通路等与药物作用通路相关;分子对接显示槲皮素、芹菜素和木犀草素与11个核心靶点结合良好,尤其槲皮素与金属蛋白酶9。结论CDDP可能通过多成分、多靶点、多通路共同发挥抗OA的作用.
Objective To predict the mechanism of action of compound Danshen Dropping Pills(CDDP)in the treatment of osteoarthritis(OA)based on network pharmacology and molecular docking methods.Methods TCMSP database was used to screen the main compounds and target information of CDDP.GeneCards,OMIM and DisGenet databases were searched to collect OA-related protein targets.Venn online tools were used to construct common targets of drugs and diseases.String 11.0 platform was used to construct protein interaction network.A drug-component-target-disease network was constructed by using Cytoscape 3.9.1 software.The enrichment analysis of gene ontology(GO)and Kyoto encyclopedia of genes and genomes(KEGG)was carried out by using R-package clusterProfiler.AutoDock Vina was used for molecular docking.Results There were 44 intersection targets between CDDP and OA,and KEGG pathway enrichment revealed that phosphatidylinositol 3-kinase/protein kinase B and interleukin-17 signaling pathways were associated with drug action pathways.Molecular docking shows that quercetin,apigenin,and luteolin bind well to 11 core targets,especially quercetin binds to metalloproteinase 9.Conclusion CDDP may play an anti-OA role through multi-components,multi-targets and multi-pathways.
作者
宋霞
赵慧
郑涵
魏立明
SONG Xia;ZHAO Hui;ZHENG Han;WEI Liming(Department of Pharmacy,the Second Hospital of Lanzhou University,Gansu,Lanzhou 730030,China;School of Pharmacy,Lanzhou University,Gansu,Lanzhou 730030,China)
出处
《中国医药科学》
2024年第17期30-33,共4页
China Medicine And Pharmacy
基金
甘肃省自然科学基金(22JR5RA991,23JRRA0983,23JRRA1007)
兰州大学第二医院(第二临床医学院)“萃英科技创新”计划(CY2023-QN-B14)。
关键词
复方丹参滴丸
骨关节炎
网络药理学
分子对接
Compound Danshen Dropping Pills
Osteoarthritis
Network pharm acology
Molecular docking
