基于网络药理学和分子对接技术分析赤芍对黑色素瘤的作用机制  

Molecular Mechanism of Paeoniae Radix Rubra in the Treatment of Melanoma Based on Network Pharmacology and Molecular Docking Technology

作　　者：刘建敏[1] 周亚净[2] 程芳[3] 何润之[4] Liu Jianmin;Zhou Yajing;Cheng Fang;He Runzhi(Department of Hand and Foot Surgery,Xingtai People's Hospital,Xingtai 054001,China;Department of Anesthesiology,Xingtai People's Hospital,Xingtai 054001,China;Department of Dermatology,Xingtai People's Hospital,Xingtai 054001,China;Third Department of Neurosurgey,Xingtai People's Hospital,Xingtai 054001,China)

机构地区：[1]邢台市人民医院手足外科,河北邢台054001 [2]邢台市人民医院麻醉科,河北邢台054001 [3]邢台市人民医院皮肤科,河北邢台054001 [4]邢台市人民医院神经外三科,河北邢台054001

出　　处：《南开大学学报（自然科学版）》2022年第4期50-58,共9页Acta Scientiarum Naturalium Universitatis Nankaiensis

基　　金：邢台市科技局基金(2020zc233)。

摘　　要：基于网络药理学和分子对接技术探讨中药赤芍治疗黑色素瘤的作用机制.通过中药系统药理学数据库和分析平台筛选出赤芍的有效成分,通过GeneCards,OMIM,PharmGkb和TTD数据库查找与黑色素瘤相关的靶点.采用Cytoscape3.7.1软件,构建"药物-成分-靶点-疾病"网络图,借助STRING数据库平台构建蛋白质相互作用网络(protein-to-protein interaction,PPI),应用Bioconductor平台对关键靶点进行GO分析和KEGG通路富集分析.采用分子对接技术将赤芍主要活性成分黄芪素与RELA,VEGFA,FOS,CASP3和HIF1A进行分子对接.最后,利用皮肤黑素瘤A375细胞模型进行体外实验验证,结果表明赤芍可能主要是通过其活性成分黄芩素实现其抗黑色素瘤的作用.Based on network pharmacology and molecular docking technology,the mechanism of Paeoniae Radix Rubra in the treatment of melanoma was discussed.The effective components of Paeoniae Radix Rubra were screened through the traditional Chinese Medicine System Pharmacology database and analysis platform(TCMSP),and the targets related to melanoma were found through Gene Cards,OMIM,Pharm Gkb and TTD databases.Cytoscape 3.7.1 software build the network diagram of "drug-component-target disease" and build the protein-to-protein interaction(PPI) with the help of string database platfor.Go analysis and KEGG pathway enrichment analysis were performed on key targets using Bioconductor platformconduct.Molecular docking technology was used to dock baicalein with RELA,VEGFA,FOS,CASP3,and HIF1A.Finally,the A375cell model of skin melanoma was used for experimental verification in vitro.The results showed that Paeoniae Radix Rubra may achieve its anti-melanoma effect mainly through its active ingredient baicalein.

关 键 词：赤芍 黑色素瘤 黄芪素 网络药理学 分子对接 

分 类 号：R739.5[医药卫生—肿瘤] R285[医药卫生—临床医学]