Epigallocatechin-3-gallate: a multi-target bioactive molecule derived from green tea against Oropouche virus—a computational approach to host–pathogen network modulation
The Oropouche virus (OROV), an emerging arbovirus transmitted by arthropods, has caused significant outbreaks in South and Central America, with over half a million reported cases. Despite its public health threat, no approved vaccines or antiviral treatments exist for Oropouche fever (OF). This stu...
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Frontiers Media S.A.
2025-07-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2025.1590498/full |
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| author | Abdullah Al Noman Pranab Dev Sharma Umme Fathima Tuz Zohora Farhana Akter Shifa Emad M. Abdallah Bader Y. Alhatlani |
| author_facet | Abdullah Al Noman Pranab Dev Sharma Umme Fathima Tuz Zohora Farhana Akter Shifa Emad M. Abdallah Bader Y. Alhatlani |
| author_sort | Abdullah Al Noman |
| collection | DOAJ |
| description | The Oropouche virus (OROV), an emerging arbovirus transmitted by arthropods, has caused significant outbreaks in South and Central America, with over half a million reported cases. Despite its public health threat, no approved vaccines or antiviral treatments exist for Oropouche fever (OF). This study explores the potential of epigallocatechin-3-gallate (EGCG), a bioactive polyphenol from green tea, as an antiviral agent against OROV using computational approaches. Due to the lack of experimentally resolved OROV protein structures, we employed AlphaFold2 to predict 3D models of key viral proteins, including RNA-dependent RNA polymerase (RdRp), envelopment polyprotein, nucleoprotein, and glycoprotein Gc. Molecular docking revealed strong binding affinities between EGCG and these targets, with particularly high interactions for RNA polymerase (−7.1 kcal/mol) and envelopment polyprotein (−8.7 kcal/mol), suggesting the inhibition of viral replication and entry. Protein–protein interaction (PPI) network analysis identified critical human host genes (e.g., FCGR3A, IRF7, and IFNAR1) involved in immune responses, while Gene Ontology (GO) and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analyses highlighted enriched antiviral and inflammatory pathways. ADMET profiling indicated challenges in EGCG’s bioavailability, including poor gastrointestinal absorption and blood–brain barrier permeability, but its low toxicity and natural origin support its potential as a lead compound. These findings suggest that EGCG may disrupt OROV infection through multi-target mechanisms, warranting further experimental validation. This study provides a foundation for developing EGCG-based therapeutics against OROV and underscores the utility of computational methods in antiviral drug discovery. |
| format | Article |
| id | doaj-art-f774e7bbd6b248c5a616ae1ffdde8457 |
| institution | DOAJ |
| issn | 2296-2646 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj-art-f774e7bbd6b248c5a616ae1ffdde84572025-08-20T02:44:02ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462025-07-011310.3389/fchem.2025.15904981590498Epigallocatechin-3-gallate: a multi-target bioactive molecule derived from green tea against Oropouche virus—a computational approach to host–pathogen network modulationAbdullah Al Noman0Pranab Dev Sharma1Umme Fathima Tuz Zohora2Farhana Akter Shifa3Emad M. Abdallah4Bader Y. Alhatlani5School of Pharmacy, BRAC University, Dhaka, BangladeshBiotechnology Program, Department of Mathematics and Natural Science, BRAC University, Dhaka, BangladeshSchool of Pharmacy, BRAC University, Dhaka, BangladeshSchool of Pharmacy, BRAC University, Dhaka, BangladeshDepartment of Biology, College of Science, Qassim University, Qassim, Saudi ArabiaUnit of Scientific Research, Applied College, Qassim University, Buraydah, Saudi ArabiaThe Oropouche virus (OROV), an emerging arbovirus transmitted by arthropods, has caused significant outbreaks in South and Central America, with over half a million reported cases. Despite its public health threat, no approved vaccines or antiviral treatments exist for Oropouche fever (OF). This study explores the potential of epigallocatechin-3-gallate (EGCG), a bioactive polyphenol from green tea, as an antiviral agent against OROV using computational approaches. Due to the lack of experimentally resolved OROV protein structures, we employed AlphaFold2 to predict 3D models of key viral proteins, including RNA-dependent RNA polymerase (RdRp), envelopment polyprotein, nucleoprotein, and glycoprotein Gc. Molecular docking revealed strong binding affinities between EGCG and these targets, with particularly high interactions for RNA polymerase (−7.1 kcal/mol) and envelopment polyprotein (−8.7 kcal/mol), suggesting the inhibition of viral replication and entry. Protein–protein interaction (PPI) network analysis identified critical human host genes (e.g., FCGR3A, IRF7, and IFNAR1) involved in immune responses, while Gene Ontology (GO) and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analyses highlighted enriched antiviral and inflammatory pathways. ADMET profiling indicated challenges in EGCG’s bioavailability, including poor gastrointestinal absorption and blood–brain barrier permeability, but its low toxicity and natural origin support its potential as a lead compound. These findings suggest that EGCG may disrupt OROV infection through multi-target mechanisms, warranting further experimental validation. This study provides a foundation for developing EGCG-based therapeutics against OROV and underscores the utility of computational methods in antiviral drug discovery.https://www.frontiersin.org/articles/10.3389/fchem.2025.1590498/fullOropouche virusepigallocatechin-3-gallatemolecular dockingantiviral agentscomputational biology, lipophilicity GI absorption low |
| spellingShingle | Abdullah Al Noman Pranab Dev Sharma Umme Fathima Tuz Zohora Farhana Akter Shifa Emad M. Abdallah Bader Y. Alhatlani Epigallocatechin-3-gallate: a multi-target bioactive molecule derived from green tea against Oropouche virus—a computational approach to host–pathogen network modulation Frontiers in Chemistry Oropouche virus epigallocatechin-3-gallate molecular docking antiviral agents computational biology, lipophilicity GI absorption low |
| title | Epigallocatechin-3-gallate: a multi-target bioactive molecule derived from green tea against Oropouche virus—a computational approach to host–pathogen network modulation |
| title_full | Epigallocatechin-3-gallate: a multi-target bioactive molecule derived from green tea against Oropouche virus—a computational approach to host–pathogen network modulation |
| title_fullStr | Epigallocatechin-3-gallate: a multi-target bioactive molecule derived from green tea against Oropouche virus—a computational approach to host–pathogen network modulation |
| title_full_unstemmed | Epigallocatechin-3-gallate: a multi-target bioactive molecule derived from green tea against Oropouche virus—a computational approach to host–pathogen network modulation |
| title_short | Epigallocatechin-3-gallate: a multi-target bioactive molecule derived from green tea against Oropouche virus—a computational approach to host–pathogen network modulation |
| title_sort | epigallocatechin 3 gallate a multi target bioactive molecule derived from green tea against oropouche virus a computational approach to host pathogen network modulation |
| topic | Oropouche virus epigallocatechin-3-gallate molecular docking antiviral agents computational biology, lipophilicity GI absorption low |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2025.1590498/full |
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