基于网络药理学及分子对接研究穿心莲抗炎的分子机制  

The Anti-inflammatory Mechanism of Andrographis Paniculata Based on the Network Pharmacology and Molecular Docking

作　　者：王甲任 顾留歌 秦燕[1] WANG Jiaren;GU Liuge;QIN Yan(Shanghai Professional and Technical Service Center for Biological Material Druggability Evaluation,State Key Lab.of New Drug and Pharmaceutical Process,Shanghai Institute of Pharmaceutical Industry,China State Institute of Pharmaceutical Industry,Shanghai 201203)

机构地区：[1]中国医药工业研究总院上海医药工业研究院,创新药物与制药工艺国家重点实验室,上海市生物物质成药性评价专业技术服务平台,上海201203

出　　处：《中国医药工业杂志》2021年第4期519-533,共15页Chinese Journal of Pharmaceuticals

摘　　要：基于网络药理学方法以及分子对接技术,研究了穿心莲抗炎作用的潜在分子机制。利用TCMSP数据库挖掘穿心莲有效活性成分及靶点,DisGeNET、GeneCards数据库挖掘疾病靶点,分别在STRING、Metascape、Reactome网站提交交集基因,进行蛋白质相互作用网络(PPI)、基因本体(GO)及通路(KEGG)分析。利用Cytoscape 3.7.1软件完成"活性成分-靶点"网络图和"穿心莲成分-炎症相关疾病靶点-通路"网络图。利用AutoDock Vina软件,辅助SwissDock网站进行分子对接验证。结果显示,经过一系列的筛选,得到23个活性成分,846个疾病靶点。穿心莲抗炎作用的重点活性成分为汉黄芩素,核心靶点为前列腺素G/H合酶2(PTGS2)、细胞周期蛋白依赖性激酶抑制剂1(CDKN1A)、细胞肿瘤抗原p53(TP53)、核受体共激活剂2(2NCOA2)、一氧化氮合酶2(NOS2)、白介素6(IL-6)、雌激素受体1(ESR1)、丝裂原激活的蛋白激酶14(MAPK14)、苏氨酸蛋白激酶1(AKT1)、肿瘤坏死因子(TNF)。通路及生物进程主要集中在基因表达(转录)、免疫系统和信号转导,推测穿心莲的抗炎作用是通过在基因层面调节各种细胞因子的转录过程,从而影响细胞因子的表达,最终作用于免疫系统而消除炎症。The potential molecular mechanism of andrographis paniculata’s anti-inflammatory effect was studied based on network pharmacology methods and molecular docking technology.The TCMSP database was used to find the active ingredients and targets of andrographis paniculata,and the DisGeNET and GeneCards databases were used to find the disease targets.The intersection genes were submitted on STRING,Metascape,and Reactome websites respectively,and performed protein-protein interaction(PPI),gene ontology(GO),and KEGG analysis.Software Cytoscape 3.7.1 was used to complete the"active ingredient-target"network diagram and the"andrographis paniculata component-inflammation-related disease target-pathway"network diagram.Software AutoDock Vina was used to assist the SwissDock website in molecular docking verification.The results showed that after a series of screening,23 active ingredients and 846 disease targets were obtained.The key active ingredient of andrographis paniculata’s anti-inflammatory effect was wogonin,and its core target were prostaglandin G/H synthase 2(PTGS2),cyclin-dependent kinase inhibitor 1(CDKN1A),cellular tumor antigen p53(TP53),nuclear receptor coactivator,nitric oxide synthase 2(2NCOA2),interleukin-6(IL-6),estrogen receptor 1(ESR1),mitogen-activated protein kinase 14(MAPK14),threonine-protein kinase 1(AKT1)and tumor necrosis factor(TNF).Pathways and biological processes were mainly focused on gene expression(transcription),immune system and signal transduction.And it was speculated that the anti-inflammatory effect of andrographis paniculata was by means of regulating the transcription process of various cytokines at the gene level,thereby affecting the expression of cytokines,and acting on the immune system to eliminate inflammation ultimately.

关 键 词：穿心莲 分子对接 抗炎作用 汉黄芩素 网络药理学 

分 类 号：R285[医药卫生—中药学]