NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2024, Vol. 36 ›› Issue (增刊1): 133-146.

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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

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

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