Computational study unravels inhibitory potential of epicatechin gallate against inflammatory and pyroptosis‐associated mediators in COVID‐19
Abstract Coronavirus disease‐19 (COVID‐19) is the global health emergency caused by SARS‐CoV‐2. Upon infection, antigenic determinants of the virus trigger massive production of proinflammatory/pyroptosis‐associated proteins, resulting in cytokine storm, tissue damage, and multiorgan failure. Theref...
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| Format: | Article |
| Language: | English |
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Wiley
2023-06-01
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| Series: | MedComm – Future Medicine |
| Subjects: | |
| Online Access: | https://doi.org/10.1002/mef2.52 |
| _version_ | 1797674019945709568 |
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| author | Prem Rajak Abhratanu Ganguly |
| author_facet | Prem Rajak Abhratanu Ganguly |
| author_sort | Prem Rajak |
| collection | DOAJ |
| description | Abstract Coronavirus disease‐19 (COVID‐19) is the global health emergency caused by SARS‐CoV‐2. Upon infection, antigenic determinants of the virus trigger massive production of proinflammatory/pyroptosis‐associated proteins, resulting in cytokine storm, tissue damage, and multiorgan failure. Therefore, these proinflammatory/pyroptosis‐associated mediators are promising therapeutic targets to combat COVID‐19. Epicatechin gallate (ECG) is a polyphenol found in green tea. It has antioxidative and anti‐inflammatory properties. Hence, in the present study, ECG was selected to explore its binding potential for inflammatory mediators such as interleukins, interferon‐γ (IFNγ), and tumor necrosis factor‐α (TNF‐α), along with their native receptors. In addition, the interacting potential of ECG with pyroptosis‐associated proteins, viz. caspases and BAX has also been investigated. Molecular docking analysis has revealed that ECG interacts with interleukins, IFNγ, TNF‐α, cytokine receptors, caspase‐1/4/11, and BAX with significant binding affinity. Several amino acid residues of these mediators were blocked by ECG through stable hydrogen bonds and hydrophobic contacts. ECG interacted with caspase‐11, BAX, and TNF‐R1 with better binding affinities. Therefore, the present in silico study indicates that ECG could be a potential drug to subvert cytokine storm and pyroptosis during COVID‐19. |
| first_indexed | 2024-03-11T21:53:05Z |
| format | Article |
| id | doaj.art-da83070b79b449e4a8f0f0c17f063ffd |
| institution | Directory Open Access Journal |
| issn | 2769-6456 |
| language | English |
| last_indexed | 2024-03-11T21:53:05Z |
| publishDate | 2023-06-01 |
| publisher | Wiley |
| record_format | Article |
| series | MedComm – Future Medicine |
| spelling | doaj.art-da83070b79b449e4a8f0f0c17f063ffd2023-09-26T07:20:26ZengWileyMedComm – Future Medicine2769-64562023-06-0123n/an/a10.1002/mef2.52Computational study unravels inhibitory potential of epicatechin gallate against inflammatory and pyroptosis‐associated mediators in COVID‐19Prem Rajak0Abhratanu Ganguly1Department of Animal Science Kazi Nazrul University Asansol West Bengal IndiaDepartment of Animal Science Kazi Nazrul University Asansol West Bengal IndiaAbstract Coronavirus disease‐19 (COVID‐19) is the global health emergency caused by SARS‐CoV‐2. Upon infection, antigenic determinants of the virus trigger massive production of proinflammatory/pyroptosis‐associated proteins, resulting in cytokine storm, tissue damage, and multiorgan failure. Therefore, these proinflammatory/pyroptosis‐associated mediators are promising therapeutic targets to combat COVID‐19. Epicatechin gallate (ECG) is a polyphenol found in green tea. It has antioxidative and anti‐inflammatory properties. Hence, in the present study, ECG was selected to explore its binding potential for inflammatory mediators such as interleukins, interferon‐γ (IFNγ), and tumor necrosis factor‐α (TNF‐α), along with their native receptors. In addition, the interacting potential of ECG with pyroptosis‐associated proteins, viz. caspases and BAX has also been investigated. Molecular docking analysis has revealed that ECG interacts with interleukins, IFNγ, TNF‐α, cytokine receptors, caspase‐1/4/11, and BAX with significant binding affinity. Several amino acid residues of these mediators were blocked by ECG through stable hydrogen bonds and hydrophobic contacts. ECG interacted with caspase‐11, BAX, and TNF‐R1 with better binding affinities. Therefore, the present in silico study indicates that ECG could be a potential drug to subvert cytokine storm and pyroptosis during COVID‐19.https://doi.org/10.1002/mef2.52COVID‐19cytokine stormepicatechin gallatemolecular dockingpyroptosis |
| spellingShingle | Prem Rajak Abhratanu Ganguly Computational study unravels inhibitory potential of epicatechin gallate against inflammatory and pyroptosis‐associated mediators in COVID‐19 MedComm – Future Medicine COVID‐19 cytokine storm epicatechin gallate molecular docking pyroptosis |
| title | Computational study unravels inhibitory potential of epicatechin gallate against inflammatory and pyroptosis‐associated mediators in COVID‐19 |
| title_full | Computational study unravels inhibitory potential of epicatechin gallate against inflammatory and pyroptosis‐associated mediators in COVID‐19 |
| title_fullStr | Computational study unravels inhibitory potential of epicatechin gallate against inflammatory and pyroptosis‐associated mediators in COVID‐19 |
| title_full_unstemmed | Computational study unravels inhibitory potential of epicatechin gallate against inflammatory and pyroptosis‐associated mediators in COVID‐19 |
| title_short | Computational study unravels inhibitory potential of epicatechin gallate against inflammatory and pyroptosis‐associated mediators in COVID‐19 |
| title_sort | computational study unravels inhibitory potential of epicatechin gallate against inflammatory and pyroptosis associated mediators in covid 19 |
| topic | COVID‐19 cytokine storm epicatechin gallate molecular docking pyroptosis |
| url | https://doi.org/10.1002/mef2.52 |
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