基于网络药理学与分子对接的新冠肺炎三焦疫毒寒湿症用药机理研究

针对新冠肺炎（COVID-19）中三焦疫毒寒湿症的一个临床用药药队，运用网络药理学和分子对接方法分析其药物作用机制。结果显示，筛选到中药活性成分 77 种，作用靶标 4760 个；使用DAVID（the database for annotation,visualization and intergated discovery)数据库对核心靶点进行GO（gene ontology)和KEGG(kyoto encyclopedia of genes and genomes)富集分析，主要涉及蛋白结合、ATP结合等生物过程和PI3K-Akt、FOXO等信号通路；Maestro对接结果表明COVID-19涉及靶点与药物有效入血分子成分的对接分数均小于-5。研究显示药队中的多种活性成分可通过与新型冠状病毒（SARS-CoV-2）的相关靶标结合发挥直接抗病毒作用，并通过多种途径与通路发挥对COVID-19的系统调节作用。

Study on the medication mechanism of COVID-19 Sanjiao-Cold-Dampness Syndrome based on network pharmacology and molecular docking

To study a clinical drug combination of COVID-19 Sanjiao-Cold-Dampness Syndrome, network pharmacology and molecular docking mechanism were investigated to analyze the medication mechanism. 77 types of traditional Chinese medicine components and 4760 action targets were screened. GO(gene ontology) analysis and KEGG(kyoto encyclopedia of genes and genomes) enrichment analysis of core targets using the DAVID(the database for amotation,visualization and intergated discovery),mainly involving biological processes such as protein binding,ATP binding and singaling pathways such as PI3-Akt and FOXO. The results of Maestro molecular docking showed that the docking scores of the blood-related drug components and COVID-19 related targets were less than -5. The results show that various active components in the drug team can have a direct antiviral effect by combining with the related targets of SARS-CoV-2 and play a regulatory role in COVID-19 through various biological pathways.