天然产物研究与开发 ›› 2024, Vol. 36 ›› Issue (增刊1): 133-146.

• 数据研究 • 上一篇    下一篇

基于酶学、网络药理学及分子模拟分析黄芪葛根汤对新冠肺炎合并糖尿病的作用机制

冯超颖,高   璐,孙梅好,巩菊芳,蒲首丞*   

  1. 浙江师范大学生命科学学院,金华 321000
  • 出版日期:2024-09-14 发布日期:2024-07-17
  • 基金资助:
    金华市公益类项目(2021-4-316)

Mechanism of Huangqi Gegen decoction on COVID-19 and diabetes mellitus based on enzymology,network pharmacology and molecular simulation

FENG Chao-ying,GAO Lu,SUN Mei-hao,GONG Ju-fang,PU Shou-cheng*   

  1. Zhejiang Normal University College of Life Science,Jinhua 321000,China
  • Online:2024-09-14 Published:2024-07-17

摘要: 基于酶学实验、网络药理学及分子模拟分析黄芪葛根汤对新冠肺炎合并糖尿病的作用机理及其通路。通过酶学实验和荧光光谱分析提取物的抑制作用;利用数据库筛选疾病相关靶点基因并构建蛋白相互作用关系网络,分析degree值以及GO功能和KEGG通路;将疾病的重要靶点与有效成分化合物进行分子对接和动力学分析。提取物对底物有一定的抑制效果,通过数据获得有效化合物31个,合并疾病相关靶点196个,化合物和疾病交集靶点48个。蛋白互作分析,得到ATK1、IL6、TNF等多个关键靶点,KEGG和GO富集结果说明黄芪葛根汤有效成分主要作用于癌症通路和胰岛素抵抗通路,分子对接和分子动力学结果表明核心靶点与有效成分之间良好结合作用,多光谱分析显示提取物与靶蛋白发生互作。研究表明,黄芪葛根汤可以与新冠病毒和糖尿病的多靶点互作,有潜在的治疗新冠肺炎合并糖尿病的可能,其中重要靶点有PIK3CA、PIK3R1、AKT1、EGFR和MAPK1等,重要化合物有山柰酚、槲皮素、华良姜素、黄芪紫檀烷和R-异微凸剑叶莎醇等。

关键词: 黄芪葛根汤, 新冠病毒肺炎, 糖尿病, 网络药理学

Abstract:

Based on enzymatic experiments,network pharmacology and molecular simulation,the mechanism of action and pathway of Huangqi Gegen decoction on COVID-19 complicated with diabetes mellitus were analyzed.The inhibitory effects of extracts were performed by enzymatic experiments and fluorescence spectroscopy;The database was used to screen disease-related target genes and build protein interaction networks,and analyze degree values,GO functions and KEGG pathways.Molecular docking and dynamics of important targets of disease with active ingredient compounds were analyzed.The extract had a certain inhibitory effect,and 31 effective compounds,196 disease-related targets,and 48 intersection targets of compounds and diseases were obtained through the data.The results of KEGG and GO enrichment showed that the active ingredients of Huangqi Gegen decoction mainly acted on cancer pathways and insulin resistance pathways.Molecular docking and molecular dynamics showed good binding between core targets and active ingredients,and multispectral analysis showed that extracts interacted with target proteins.The studies have shown that Huangqi Gegen decoction can interact with multiple targets of COVID-19 and diabetes,and has the potential to treat new coronary pneumonia and diabetes,among which important targets are PIK3CA,PIK3R1,AKT1,EGFR and MAPK1,and important compounds include kaempferol,quercetin,jaranol,astrapterocarpan and (R)-isomucronulatol.

Key words: Huangqi Gegen decoction, COVID-19, diabetes mellitus, network pharmacology

中图分类号:  R932