基于网络药理学和分子对接探讨猫爪草治疗肺腺癌的作用机制

To explore the mechanism of Ranunculi Ternati Radix in the treatment of lung adenocarcinoma based on network pharmacology and molecular docking

应用网络药理学和分子对接探讨猫爪草多成分、多靶点、多通路治疗肺腺癌的作用机制。根据口服利用度和类药性的分析条件,采用中药系统药理学数据库与分析平台数据库筛选猫爪草主要活性成分及作用靶点;疾病靶点在GeneCards和OMIM数据库中获得;利用R软件绘制维恩图,获得活性成分和疾病的交集靶点,利用STRING数据库构建蛋白质-蛋白质相互作用网络;利用Bioconductor数据库对预测靶点进行GO(Gene ontology)功能富集分析和KEGG(Kyoto encyclopedia of genes and genomes)信号通路分析。结果表明:筛选出猫爪草的10个潜在活性成分和40个作用靶点,其中有36个靶点与肺腺癌相关;主要活性成分为β-谷甾醇、豆甾醇等,这些活性成分作用于PTGS2、BCL2、BAX、CASP9、CASP3、RXRA等靶点,通过调控神经变性的途径-多种疾病、神经活性配体-受体相互作用、小细胞肺腺癌、细胞凋亡、多细胞凋亡、铂类耐药、p53信号传导途径、大肠癌等通路发挥抗肿瘤作用。对猫爪草的有效成分和潜在靶点进行预测,为药物的应用和开发提供了新思路。

To explore the mechanism of a multicomponent,multitarget,and multichannel treatment of lung adenocarcinoma by network pharmacology and molecular docking.According to the analysis conditions of oral availability and drug-like properties,the Traditional Chinese Medicine systems pharmacology database and analysis peatform was used to screen the main active ingredients and targets of Ranunculi Ternati Radix.The disease targets were obtained from the GeneCards and OMIM databases.Venn diagrams were plotted using R software to obtain the intersection targets of active ingredients and diseases,and protein-protein interaction networks were constructed using the STRING database.Gene onto logy(GO)enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG)pathway analysis of the predicted targets were performed using the Bioconductor database.The results revealed 10 potential active ingredients and 40 targets of Ranunculi Ternati Radix on screening;of which,36 targets were related to lung adenocarcinoma.The main active ingredients areβ-sitosterol and dousterol.These active ingredients act on PTGS2,BCL2,BAX,CASP9,CASP3,RXRA,and other targets.The anti-tumor effect is elaborated through the regulation of neurodegeneration(multiple diseases),neuroactive ligand-receptor interactions,small cell lung adenocarcinoma,apoptosis,multicell apoptosis,platinum resistance,p53 signaling pathway,and colorectal cancer.The prediction of the active components and potential targets of Ranunculi Ternati Radix provides new ideas and indications for the application and development of drugs.