基于ADME和“Lipinski规则”的金叶败毒颗粒辅助治疗新型冠状病毒肺炎的活性成分研究

Study on active components of Jinyebaidu granules in COVID-19 treatment using ADME and“Lipinski's Rules”

利用中药网络药理学与分子对接初步探究金叶败毒颗粒的活性成分及其靶点与新型冠状病毒肺炎(COVID-19)之间的关联。开放数据库检索的金叶败毒颗粒成分,通过ADME和Lipinski规则筛选得到47个活性成分及其对应的128个靶点,并与GeneCards数据库获取的251个COVID-19相关基因进行交集,得到20个潜在靶点,20个潜在靶点用DAVID数据库分析得到256条基因功能信息和67条信号通路(FDR≤0.01)。用Cytoscape3.7.1软件分析及可视化,得到PTGS2、PTGS1、NOS3、PPARG和NOS2等核心靶点。5个核心靶点与47个活性成分通过AutoDock软件进行对接,并预测了山奈酚、甘草酚和靛玉红等药效物质基础,期待本结果能为进一步确证金叶败毒颗粒抗COVID-19有效成分和作用机制提供帮助。

To explore the mechanism of anti-coronavirus disease 2019(COVID-19)of Jinyebaidu granules,47 active components and 128 corresponding targets were screened by the network pharmacology platform of traditional Chinese medicine and molecular docking,according to ADME and Lipinski's Rules.Twenty potential targets were selected by taking the intersection between 128 targets and 251 COVID-19 related genes from GeneCards database.The 20 potential targets were related to 256 gene functions and 67 signal pathways(FDR≤0.01)by analyzing the datum collected from DAVID.Cytoscape 3.7.1 was used for analyzing and visualizing the core targets,including PTGS2,PTGS1,NOS3,PPARG,and NOS2.Then the binding ability between the 47 active components and the 5 core targets was analyzed by Autodock,it revealed that the active components including kaempferol,glycyrol and indirubin were predicted to be the core components in the network interaction.The results of the current study are expected to provide information for the further investigation of Jinyebaidu granules in prevention and treatment of COVID-19.