摘要
基于网络药理学探究神术散治疗新型冠状病毒肺炎(COVID-19)的有效成分和分子机制,以及结合文献和TCMSP数据库搜集神术散活性成分和作用靶点,从GeneCards数据库搜寻COVID-19疾病靶点,利用Venn网站、String在线平台及Cytoscape 3.6.1软件分别构建神术散-COVID-19的交集靶点Venn图、交集靶点蛋白互作PPI网络和"药物-成分-靶点"网络图,再通过GO、KEGG富集分析预测作用机制。将神术散degree值排名前10种的活性成分与新冠肺炎病毒的潜在作用靶点血管紧张素转化酶Ⅱ(ACE2)、SARS-CoV-2 3CL水解酶(3CLpro)进行分子对接验证。神术散中共有58个活性成分及3 878个靶点,其中与疾病相关的共656个靶点。新冠肺炎相关的疾病靶点共438个,神术散与新冠肺炎交集靶点共81个,15个PPI核心网络关键靶点;712个节点,3 364条边的"药物-成分-靶点"网络图,60条GO功能分析关键条目,20条KEGG富集相关信号通路,分子对接显示神术散中主要成分紫檀素、木犀草素和柳穿鱼黄素与3CLpro及ACE2有很好的结合力。提示了神术散可能通过免疫调节、抗炎、抗病毒等途径起到干预COVID-19的作用。
Based on network pharmacology to explore the effective ingredients and molecular mechanisms of Shenzhusan in the treatment of new coronavirus pneumonia(COVID-19). Combine literature and TCMSP database to collect active ingredients and targets of Shenzhu powder. Search for COVID-19 disease targets from the GeneCards database. The Venn website, String online platform and Cytoscape 3.6.1 software were used to construct the Venn diagram of the intersection target of Shenzhusan-COVID-19, the PPI network of the intersection target protein and the “drug-component-target” network diagram, respectively. Predict the mechanism of action through GO and KEGG enrichment analysis. The top 10 active ingredients of Shenzhusan with degree value and the potential targets of new coronary pneumonia virus Angiotensin converting enzyme Ⅱ(ACE2) and SARS-CoV-2 3 CL hydrolase(3 CLpro) were subjected to molecular docking verification. There are 58 active ingredients and 3 878 targets in Shenzhusan, of which 656 targets are related to diseases. There are a total of 438 disease targets related to COVID-19, a total of 81 targets at the intersection of Shenzhusan and COVID-19, 15 key targets of the PPI core network;712 nodes, 3 364 edges “drug-component-target” network figure, 60 key GO function analysis items, 20 KEGG enrichment related signal pathways. Molecular docking showed that pterostilin, luteolin, salixin, 3 CLpro and ACE2, the main components of Shenzhusan, have good binding power. It is suggested that Shenzhusan may play a role in intervening COVID-19 through immune regulation, anti-inflammatory, anti-virus and other ways.
作者
王纯
邹健
李素玉
汪真真
曾建红
WANG Chun;ZOU Jian;LI Suyu;WANG Zhenzhen;ZENG Jianhong(Third-Level Laboratory of Traditional Chinese Medicine and Pharmacology,School of Medicine,Three Gorges University,Yichang 443002,China)
出处
《生命的化学》
CAS
2021年第9期2025-2033,共9页
Chemistry of Life
基金
国家自然科学基金项目(81573659)。
