Exploring the bioactive compounds of Feiduqing formula for the prevention and management of COVID-19 through network pharmacology and molecular docking  

作　　者：Shuang-Lin Qin Hui Yao Ting Huang Hong-Fei Yang Ting-Ting Ge Jie-Qiong Wang Wei-Wu Wang Qing Min 

机构地区：[1]School of Pharmacy,Xianning Medical College,Hubei University of Science and Technology,Xianning 437100,China [2]Hubei Engineering Research Center of Traditional Chinese Medicine of South Hubei Province,Xianning Medical College,Hubei University of Science and Technology,Xianning 437100,China [3]Research&Development Center,Hunan Ruitongtang Medical&Pharmaceutical Co.,Ltd.,Changsha 410205,China

出　　处：《Medical Data Mining》2024年第1期16-23,共8页TMR医学数据挖掘

基　　金：Key Projects in Xianning science and technology project (No.2020SFYF01);Youth Talent Project of Health Commission of Hubei Province (No.ZY2021Q026).

摘　　要：Background:To explore the effective chemical constituents of Feiduqing formula for prevention and treatment of coronavirus disease 2019(COVID-19).Methods:The compounds and action targets of twelve herbal medicines in Feiduqing formula were collected via Traditional Chinese Medicine Systems Pharmacology Database and Analytic Platform.The genes corresponding to the targets were queried through the UniProt database.The“herbal medicine-ingredient-target”network was established by Cytoscape software.The Gene Ontology function enrichment analysis and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis were performed by Database for Annotation,Visualization and Integrated Discovery.Molecular docking was used to analyze the binding force of core active compounds of Feiduqing formula with PTGS2,HSP90AA1,SARS-CoV-23CL hydrolase and angiotensin converting enzyme II(ACE2).Results:The“herbal medicine-ingredient-target”network included 434 nodes and 1948 edges,including 222 components such as quercetin,kaempferol,luteolin,etc.The key targets are PTGS2,HSP90AA1,PTGS1,ESR1,AR,NOS2,etc.Gene Ontology function enrichment analysis revealed 2530 items,including RNA polymerase II-specific,response to oxidative stress,transcription factor activity,etc.Kyoto Encyclopedia of Genes and Genomes pathway enrichment screened 169 signal pathways,including Human cytomegalovirus infection,Kaposi sarcoma-associated herpesvirus infection,Hepatitis B,Hepatitis C,IL-17,TNF,etc.The results of molecular docking showed that quercetin,luteolin,β-sitosterol,stigmasterol and other core active compounds have a certain degree of affinity with PTGS2,HSP90AA1,SARS-CoV-23CL hydrolase and ACE2.Conclusion:The active compounds of Feiduqing formula may have a therapeutic effect on COVID-19 pneumonia through the action on PTGS2,HSP90AA1,SARS-CoV-23CL hydrolase and ACE2,and regulating many signaling pathways.

关 键 词：Feiduqing formula COVID-19 network pharmacology molecular docking SARS-CoV-23CL hydrolase 

分 类 号：R28[医药卫生—中药学]