基于网络药理学和分子对接技术探究扶正防毒颗粒治疗新冠肺炎的作用机制

文章信息/Info

• Title:基于网络药理学和分子对接技术探究扶正防毒颗粒治疗新冠肺炎的作用机制

• 卷期:2024年22卷16期

• 作者:张月婵1，朱雨洁2，姚景春3，田一文2，徐长丽2，赵光瑞2，秦昆明2*

• 1.张家港市中医医院药剂科 江苏省研究生工作站，江苏张家港 215600；2.江苏海洋大学药学院，江苏连云港 222005；3.鲁南制药集团股份有限公司，山东临沂 273400

• Author(s):Zhang Yuechan1,Zhu Yujie2,Yao Jingchun3,Tian Yiwen2,Xu Changli2,Zhao Guangrui2,Qin Kunming2*

• 1.Pharmacy Department,Zhangjiagang Hospital of Traditional Chinese Medicine,Graduate workstation of enterprises in Jiangsu Province,Zhangjiagang 215600,China;2.Pharmacy School,Jiangsu Ocean University,Lianyungang,Jiangsu 222005 PR China;3.Lunan Pharmaceutical Group Corporation,Linyi,Shandong,273400

• 关键词扶正防毒颗粒；新型冠状病毒肺炎；网络药理学

• Keywords:Fuzheng Antivirus particles; COVID-19; Network pharmacology

• 摘要:目的 利用网络药理学方法探究扶正防毒颗粒治疗新冠肺炎（COVID-19）的作用机制。方法 在TCMSP数据库筛选扶正防毒颗粒中有效成分和靶点，通过Genecards数据库找到COVID-19靶点。借助Cytoscape3.7.1构建PPI网络和“药物-成分-靶点-通路”网络。在Metascape数据库中进行GO和KEGG分析。使用AutoDockTools进行分子对接。结果 得到有效成分177种，48个交集靶点。并筛选出14个核心靶点和71中主要有效成分，核心靶点涉及炎症和病毒通路。通过分子对接验证，主要活性成分槲皮素和山奈酚与IL6、TNF、VEGFA等核心靶点之间结合能力较强。结论 扶正防毒颗粒可以通过多靶点、多通路来对COVID-19进行调控。                                                                                                                                                                                

• Abstract To explore the mechanism of Fuzheng Anti-virus granules in the treatment of COVID-19 by network pharmacology. Methods The active components and targets of Fuzheng anti-virus granules were screened in TCMSP database, and the COVID-19 targets were found in Genecards database. PPI network and "Drug - ingredient - target - pathway" network were constructed using Cytoscape3.7.1. GO and KEGG analyses were performed in the Metascape database. Molecular docking using AutoDockTools. Results 177 kinds of active constituents and 48 intersection targets were obtained. In addition, 14 core targets and 71 main active components were identified. The core targets involved inflammation and viral pathways. Through molecular docking verification, the main active ingredients quercetin and kaempferol have strong binding ability with IL6, TNF, VEGFA and other core targets. Conclusion Fuzheng Anti-virus granules can regulate COVID-19 through multi-target and multi-pathway.

  由新型冠状病毒（SARS-CoV-2）引发的新型冠状病毒肺炎（COVID-19），该病毒可以通过空气和接触传播，传染性极强，对人们的生活带来了极大的不利影响。临床研究表明，患者会出现咳嗽、发热等症状，或出现肺部CT显示异常[1]。根据以往的病毒感染防治策略来看，抗病毒是最直接有效的治疗方法，但目前并未发现针对新冠病毒的特效药。但从近几年的疫情防治中发现，中药对新冠病毒的防治具有一定的疗效[2]。