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

Qin et al., Medical Data Mining, doi:10.53388/MDM202407003
Nov 2023  
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In Silico study of components of Feiduqing finding that quercetin, among other compounds, has significant binding affinity to PTGS2, HSP90AA1, SARS-CoV-2 Mpro, and ACE2, suggesting that quercetin may have therapeutic potential for COVID-19. PTGS2 (prostaglandin-endoperoxide synthase 2), also known as COX-2, is an enzyme involved in prostaglandin biosynthesis and inflammation and is a target for anti-inflammatory drugs. HSP90AA1 is a heat shock protein that helps fold and stabilize proteins and has been shown to be important for replication of some RNA viruses.
Qin et al., 11 Nov 2023, China, peer-reviewed, 8 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
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Exploring the bioactive compounds of Feiduqing formula for the prevention and management of COVID-19 through network pharmacology and molecular docking
Shuang-Lin Qin, Hui Yao, Ting Huang, Hong-Fei Yang, Ting-Ting Ge, Jie-Qiong Wang, Wei-Wu Wang, Qing Min
Medical Data Mining, doi:10.53388/mdm202407003
Background: To explore the effective chemical constituents of Feiduqing formula for prevention and treatment of coronavirus disease 2019 . 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-2 3CL 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-2 3CL 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-2 3CL hydrolase and ACE2, and regulating many signaling pathways.
Competing interests The authors declare no conflicts of interest.
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