Network pharmacology approach to decipher signaling pathways associated with target proteins of NSAIDs against COVID-19.

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Abstrakt

Tytuł:: Network pharmacology approach to decipher signaling pathways associated with target proteins of NSAIDs against COVID-19.
Autorzy:: Oh KK; Department of Bio-Health Convergence, College of Biomedical Science, Kangwon National University, Chuncheon, 24341, Korea.
Adnan M; Department of Bio-Health Convergence, College of Biomedical Science, Kangwon National University, Chuncheon, 24341, Korea.
Cho DH; Department of Bio-Health Convergence, College of Biomedical Science, Kangwon National University, Chuncheon, 24341, Korea. .
Źródło:: Scientific reports [Sci Rep] 2021 May 05; Vol. 11 (1), pp. 9606. Date of Electronic Publication: 2021 May 05.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
Język:: English
Imprint Name(s):: Original Publication: London : Nature Publishing Group, copyright 2011-
MeSH Terms:: Anti-Inflammatory Agents, Non-Steroidal/*pharmacology
Antiviral Agents/*pharmacology
Drug Evaluation, Preclinical/*methods
Proteins/*metabolism
SARS-CoV-2/*drug effects
Anti-Inflammatory Agents, Non-Steroidal/metabolism ; Antiviral Agents/metabolism ; Humans ; Mitogen-Activated Protein Kinase 10/chemistry ; Mitogen-Activated Protein Kinase 10/metabolism ; Mitogen-Activated Protein Kinase 8/chemistry ; Mitogen-Activated Protein Kinase 8/metabolism ; Molecular Targeted Therapy ; Protein Interaction Maps/drug effects ; SARS-CoV-2/metabolism ; Signal Transduction/drug effects ; bcl-Associated Death Protein/chemistry ; bcl-Associated Death Protein/metabolism ; ras Proteins/metabolism
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Substance Nomenclature:: 0 (Anti-Inflammatory Agents, Non-Steroidal)
0 (Antiviral Agents)
0 (BAD protein, human)
0 (Proteins)
0 (bcl-Associated Death Protein)
EC 2.7.1.- (Mitogen-Activated Protein Kinase 10)
EC 2.7.11.24 (Mitogen-Activated Protein Kinase 8)
EC 3.6.5.2 (ras Proteins)
Entry Date(s):: Date Created: 20210506 Date Completed: 20210520 Latest Revision: 20231111
Update Code:: 20240104
PubMed Central ID:: PMC8100301
DOI:: 10.1038/s41598-021-88313-5
PMID:: 33953223
: Czasopismo naukowe

Pełny tekst

Non-steroidal anti-inflammatory drugs (NSAIDs) showed promising clinical efficacy toward COVID-19 (Coronavirus disease 2019) patients as potent painkillers and anti-inflammatory agents. However, the prospective anti-COVID-19 mechanisms of NSAIDs are not evidently exposed. Therefore, we intended to decipher the most influential NSAIDs candidate(s) and its novel mechanism(s) against COVID-19 by network pharmacology. FDA (U.S. Food & Drug Administration) approved NSAIDs (19 active drugs and one prodrug) were used for this study. Target proteins related to selected NSAIDs and COVID-19 related target proteins were identified by the Similarity Ensemble Approach, Swiss Target Prediction, and PubChem databases, respectively. Venn diagram identified overlapping target proteins between NSAIDs and COVID-19 related target proteins. The interactive networking between NSAIDs and overlapping target proteins was analyzed by STRING. RStudio plotted the bubble chart of the KEGG (Kyoto Encyclopedia of Genes and Genomes) pathway enrichment analysis of overlapping target proteins. Finally, the binding affinity of NSAIDs against target proteins was determined through molecular docking test (MDT). Geneset enrichment analysis exhibited 26 signaling pathways against COVID-19. Inhibition of proinflammatory stimuli of tissues and/or cells by inactivating the RAS signaling pathway was identified as the key anti-COVID-19 mechanism of NSAIDs. Besides, MAPK8, MAPK10, and BAD target proteins were explored as the associated target proteins of the RAS. Among twenty NSAIDs, 6MNA, Rofecoxib, and Indomethacin revealed promising binding affinity with the highest docking score against three identified target proteins, respectively. Overall, our proposed three NSAIDs (6MNA, Rofecoxib, and Indomethacin) might block the RAS by inactivating its associated target proteins, thus may alleviate excessive inflammation induced by SARS-CoV-2.

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