| 摘要: |
| 目的：通过网络药理学方法预测中药金银花治疗新型冠状病毒(2019-nCoV)感染合并心肌炎的潜在关键靶点和通路，为新药研发及临床应用提供参考。方法：利用TCMSP数据库和UniPort数据库检索并规范金银花的药物成分和药物靶点，GeneCards、pharmGKB等数据库得到疾病靶点，通过Venn图获得药物与疾病的交集靶点。将交集靶点上传至STRING数据库对其进行蛋白质-蛋白质相互作用（PPI）网络分析，构建药物-活性成分-靶点-疾病网络图，对交集靶点进行基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路富集分析，将主要活性成分与血管紧张素转化酶II(ACE2）和新型冠状病毒3C样蛋白水解酶（SARS-CoV-2 3CL）进行分子对接。结果：获得金银花作用于2019-nCoV感染合并心肌炎的7种活性成分和50个作用靶点，涉及509个生物学进程和148条通路。其活性成分木犀草素、槲皮素、山柰酚、β-谷甾醇等通过调节丝氨酸/苏氨酸蛋白激酶(AKT1)、胱天蛋白酶3(CASP3)、趋化因子配体2(CCL2)、白细胞介素-6(IL-6)、白细胞介素-10（IL-10）等关键靶点治疗2019-nCoV感染合并心肌炎；主要涉及蛋白质结合、酶结合、趋化因子活性等生物过程和癌症通路、糖尿病并发症晚期糖基化终产物及其受体（AGE-RAGE）信号通路、脂质与动脉粥样硬化通路、白细胞介素-17信号通路等。分子对接结果显示，其主要活性成分与SARS-CoV-2 3CL和ACE2结合度较好。结论：本研究初步证实了金银花可通过多种活性成分、多个靶点和多条通路发挥防治2019-nCoV感染合并心肌炎的作用。 |
| 关键词: 金银花 新型冠状病毒感染合并心肌炎 网络药理学 分子对接 作用机制 |
| DOI： |
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| Mechanism of action of Lonicera japonica in treatment of severe acute respiratory syndrome coronavirus 2 infection with myocarditis：A study based on network pharmacology |
| ZHOU Lu,LIU Minghuai |
| (Graduate School of Hunan University of Chinese Medicine，Changsha 410208，Hunan，China;Dianjiang Hospital of Traditional Chinese Medicine，Chongqing 408300，China) |
| Abstract: |
| Objective：To investigate the potential key targets and pathways of Lonicera japonica in the treatment of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection with myocarditis，and to provide a reference for new drug development and clinical application.Methods：TCMSP and UniPort databases were used to search and standardize the components and targets of Lonicera japonica，GeneCards and pharmGKB databases were used to obtain disease targets，and Venn diagram was used to obtain the intersecting targets of the drug and the disease.The intersecting targets were uploaded to STRING database for the protein-protein interaction network analysis，and a drug-active component-target-disease network was constructed.Gene ontology functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis were performed for the intersecting targets，and molecular docking was performed for the main active components with angiotensin-converting enzyme II (ACE2) and SARS-CoV-2 3C-likeprotease (3CL).Results：A total of 7 active components and 50 action targets were obtained for the action of Lonicera japonica on SARS-CoV-2 infection with myocarditis，involving 509 biological processes and 148 pathways.The active components such as luteolin，quercetin，kaempferol，and beta-sitosterol exerted a therapeutic effect on SARS-CoV-2 infection with myocarditis by regulating the key targets such as AKT1，CASP3，CCL2，IL-6，and IL-10.The main biological processes involved included protein binding，enzyme binding，and chemokine activity，and the main signaling pathways involved included the cancer pathway，the AGE-RAGE signaling pathway，the lipid and atherosclerosis pathway，and the interleukin-17 signaling pathway.Molecular docking showed that the main active components of Lonicera japonica showed good binding to SARS-CoV-2 3CL and ACE2.Conclusion：This study preliminarily demonstrates that Lonicera japonica can exert a preventive and therapeutic effect on SARS-CoV-2 infection with myocarditis through multiple active components，targets，and pathways. |
| Key words: Lonicera japonica severe acute respiratory syndrome coronavirus 2 infection with myocarditis network pharmacology molecular docking mechanism of action |
