基于网络药理学和分子对接技术初探新加香薷饮治疗新型冠状病毒肺炎潜力的研究

目的 通过网络药理学和分子对接技术初探新加香薷饮治疗新型冠状病毒肺炎（COVID-19）的潜在活性成分、靶点、通路及分子机制。方法 从TCMSP数据库和文献挖掘收集新加香薷饮中的香薷、金银花、连翘、厚朴和扁豆花的化学成分，以TCMSP数据库和Swiss Target Prediction获取靶点，输入STRING数据库获取靶点对应的标准基因名，运用DAVID6.8进行GO富集、KEGG通路富集和组织富集分析，采用Cytoscape 3.8.0和R语言作图。从PDB数据库下载新型冠状病毒（SARS-CoV-2）3CL和ACE2的晶体结构，利用AutoDock Vina、Pymol和Discovery Studio软件进行分子对接。结果 从新加香薷饮中获得49个活性成分和321个靶点，发现了33条与治疗COVID-19相关的通路，包括肺病相关通路、病毒相关通路以及炎症-免疫相关通路，并发现了RELA、MAPK1、IL6、AKT1、MAPK8、TNF等6个基因可能与治疗COVID-19密切相关。通过分子对接发现金圣草黄素、绿原酸、咖啡酸、厚朴酚、和厚朴酚、麝香草酚、香荆芥酚与SARS-CoV-2 3CL和ACE2具有较高的亲和力。结论 中药治疗疾病是通过多组分、多靶点和多途径共同的结果，新加香薷饮具有治疗COVID-19的潜力。

Preliminary study on potence of Xinjia Xiangru Decoction against COVID-19 based on network pharmacology and molecular docking technology

Objective To explore the active ingredients, targets, pathways and molecular mechanism of Xinjia Xiangru Decoction in the possible treatment of new coronavirus pneumonia (COVID-19) through network pharmacology and molecular docking technology. Methods The chemical constituents of Moslae Herba, Lonicerae Japonicae Flos, Forsythiae Fructus, Magnoliae Officinalis Cortex, and Dolichos Lablab L in Xinjia Xiangru Decoction were collected from the TCMSP database and liberature,The targets was obtained from TCMSP database and Swiss Target Prediction, and then the STRING database were used to obtain the standard gene name corresponding to the target, DAVID 6.8 was used for GO enrichment, KEGG pathway enrichment and Tissue enrichment analysis,The Cytoscape 3.8.0 and R language were used for drawing. The crystal structures of SARS-CoV-2 3CL and ACE2 were downloaded from the PDB database, and molecular docking was performed using AutoDock Vina, Pymol, and Discovery Studio software. Results 49 active ingredients and 321 targets were obtained from Xinjia Xiangru Decoction. and 33 pathways related to the treatment of COVID-19 were found, including pulmonary disease related pathways, virus related pathways and inflammation-immune related pathways, and found that RELA, MAPK1, IL6, AKT1, MAPK8 and TNF may be crucial for the treatment of COVID-19. it was found that Chrysoeriol, Chlorogenic acid, Caffeic acid, Magnolol, Honokiol, Thymol and Carvacrol had higher affinity with SARS-CoV-2 3CL and ACE2. Conclusion Traditional Chinese medicine treats diseases through the common results of multiple components, multiple targets, and multiple pathways. The above studies have shown that Xinjia Xiangru Decoction has the potence to treat COVID-19.