| 摘要: |
| 目的：基于网络药理学方法对天名精（CAL）抗甲型流感病毒（IAV）潜在化学成分、靶点及作用机制进行分析研究，为后续开发CAL提供参考依据。方法：从中国知网（CNKI）等数据库收集自1988年1月1日至2023年2月25日分离鉴定的CAL化学成分，在SwissTargetPrediction平台预测成分靶点。在GeneCards和OMIM平台收集IAV靶点，导入jvenn取交集基因。利用Cytoscape 3.8.2软件构建CAL-活性成分-IAV网络，在STRING平台分析蛋白质-蛋白质相互作用（PPI）关系。结合运用DAVIED数据库和微生信平台进行基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路富集分析。使用Autodock与Pymol软件将关键药物成分与核心靶点进行分子对接。结果：筛选获得主要潜在活性成分27种，潜在靶点468个，CAL与IAV交集靶点175个。GO功能分析获得97个细胞组分、664个生物过程和150个分子功能；KEGG通路富集分析获得CAL抗IAV信号通路共168条，包括高糖基化终产物-高糖基化终产物受体（AGE-RAGE)、癌症和IAV等通路。分子对接结果显示在前五种核心成分里面，熊果酸与丝裂原活化蛋白激酶（MAPK1)、淋巴细胞特异性蛋白酪氨酸激酶（LCK)、磷酸肌醇3-激酶调节亚基1（PIK3R1)、磷脂酰肌醇4，5-二磷酸3-激酶催化亚基α（PIK3CA)、非受体型酪氨酸蛋白激酶2（JAK2)、丝氨酸/苏氨酸激酶1（AKT1)有更高结合亲和力。结论：CAL作用于IAV可能涉及多成分、多靶点、多通路共同参与，通过网络药理学分析为CAL抗IAV进一步研究提供思路和方法，为新型抗甲流药物研发提供依据。 |
| 关键词: 甲型流感病毒 天名精；网络药理学；分子对接 |
| DOI： |
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| Mechanism of Carpesium abrotanoides L.exerting a therapeutic effect on influenza A virus: A study based on network pharmacology and molecular docking |
| SHEN Yao,WU Zhihuang,FENG Min |
| (Hunan University of Chinese Medicine，Changsha 410208，Hunan，China) |
| Abstract: |
| Objective: To investigate the potential chemical components，targets，and mechanism of action of Carpesium abrotanoides L.(CAL) in the treatment of influenza A virus (IAV) based on network pharmacology，and to provide a basis for the future development of CAL.Methods: CNKI and other databases were searched to obtain the chemical components of CAL isolated and identified from January 1 st，1988 to February 25 st，2023，and SwissTargetPrediction platform was used to predict the targets of the components.GeneCards and OMIM platforms were used to obtain the targets of IAV，which were imported into jvenn to obtain intersecting targets.Cytoscape 3.8.2 was used to construct a CAL-active component-IAV network，and STRING platform was used to analyze protein-protein interaction.DAVID database and Weishengxin platform were used to perform gene ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis.Autodock and Pymol were used to perform molecular docking between the key drug components and the core targets.Results: A total of 27 potential active components and 468 potential targets were obtained，with 175 intersecting targets between CAL and IAV.GO functional enrichment analysis obtained 97 cellular components，664 biological processes，and 150 molecular functions，and KEGG pathway enrichment analysis obtained 168 signaling pathways involved in the treatment IAV by CAL，including the AGE-RAGE pathway，the cancer pathway，and the IAV pathway.Molecular docking showed that among the top 5 core components，ursolic acid showed higher binding affinity to MAPK1，LCK，PIK3R1，PIK3CA，JAK2，and AKT1.Conclusion: CAL exerts a therapeutic effect on IAV through multiple components，targets，and pathways，and network pharmacology provides ideas and methods for subsequent studies on the therapeutic effect of VAL on IAV and the research and development of new anti-influenza A drugs. |
| Key words: influenza A virus Carpesium abrotanoides L. network pharmacology molecular docking |
