基于网络药理学及分子对接技术分析三白草抗炎作用机制  

Anti-inflammation mechanism of saururus chinensis was analyzed based on network pharmacology and molecular docking technology

作　　者：梁静敏 余应嘉 LIANG Jingmin;YU Yingjia(Guangzhou Integrated Traditional Chinese and Western Medicine Hospital,Guangzhou 510800,China)

机构地区：[1]广州市中西医结合医院,510800

出　　处：《临床合理用药杂志》2024年第22期26-29,F0004,共5页Chinese Journal of Clinical Rational Drug Use

基　　金：广东省中医药局中医药科研项目(20212182);广东省“十三五”中医重点专科(临床药学)建设项目(粤中医函[2019]472号)。

摘　　要：目的 基于网络药理学及分子对接技术分析三白草抗炎作用机制。方法 依托TCMSP数据库和相关文献筛选三白草主要活性成分,利用Swiss Target Prediction平台预测其作用靶点,用Cytoscape3.9.1软件构建“三白草—活性成分—靶点基因”网络图;将三白草主要成分作用靶点与抗炎靶点进行交集,绘制韦恩图,上传至String平台,进行蛋白互作(PPI)分析;通过Metascape数据库,对相应靶点开展基因本体(GO)富集分析及生物代谢通路(KEGG)富集分析并进行分子对接验证。结果 三白草的主要活性成分为马纳萨亭A、马纳萨亭B、三白脂素-7、三白脂素-8、三白草酮等,可作用于肿瘤坏死因子(TNF)、RAC-α丝氨酸/苏氨酸蛋白激酶(AKT1)、雌激素受体1(ESR1)、前列腺素内过氧化物合酶2(PTGS2)等161个抗炎靶点;生物过程涉及条目主要包括激素反应、肽反应等共计1 774项,分子功能涉及条目包括蛋白激酶活性、蛋白质丝氨酸/苏氨酸激酶活性等共计191项,细胞组分涉及条目包括受体复合物、神经元细胞体、树突等共计129项;三白草中主要有癌症、趋化因子、钙离子、Apelin、Notch等信号通路参与抗炎。结论 三白草可能通过槲皮素、三白草酮、马纳萨亭A、马纳萨亭B等关键成分影响TNF、AKT1、ESR1等抗炎靶点,参与趋化因子等相关信号通路,发挥其抗炎作用。Objective To analyzed the anti-inflammatory mechanism of saururus chinensis based on network pharmacology and molecular docking technology.Methods Based on the TCMSP database and related literature,the main active components of saururus chinensis were screened,and the target sites were predicted using the Swiss Target Prediction platform.The network map of “saururus chinensis,active ingredients,target gene” was constructed with Cytoscape3.9.1 software.The target of the main components of saururus chinensis was intersected with the anti-inflammatory target,and the Wayne map was drawn and uploaded to the string platform for protein-protein interaction(PPI) analysis.Through Metascape database,gene ontology(GO) enrichment analysis and KEGG enrichment analysis were carried out for corresponding targets,and molecular docking verification was carried out.Results The main active ingredients were manasatine A,manasatine B,trialalvin-7,trialalvin-8,trialalvin ketone,etc.It can act on 161 anti-inflammatory targets such as TNF,AKT1,ESR1 and PTGS2.The biological processes involved mainly included 1 774 items such as hormone reaction and peptide reaction,the molecular functions involved included 191 items such as protein kinase activity and protein serine/threonine kinase activity,the cell components involved included 129 items such as receptor complexes,neuron cell bodies,dendrites,etc.Cancer,chemokines,calcium ions,Apelin,Notch and other signaling pathways were mainly involved in anti-inflammation in saururus chinensis.Conclusion Saururus chinensis may affect anti-inflammatory targets such as TNF,AKT1 and ESR1 through key components such as quercetin,trialcinone,Manasatine A and Manasatine B,and participate in related signaling pathways such as chemokines to exert its anti-inflammatory effects.

关 键 词：三白草 网络药理学 抗炎 作用机制 

分 类 号：R285[医药卫生—中药学]