ORIGINAL RESEARCH article
Front. Chem.
Sec. Theoretical and Computational Chemistry
Volume 13 - 2025 | doi: 10.3389/fchem.2025.1590498
This article is part of the Research TopicAdvances in Bioactive Compounds: Mechanisms and Therapeutic PotentialsView all 9 articles
Epigallocatechin-3-Gallate: A Multi-Target Bioactive Molecule Derived from Green Tea Against Oropouche Virus -A Computational Approach with The Host-Pathogen Network Modulation
Provisionally accepted
Abdullah Al Noman1Pranab Dev Sharma1Umme Fathima Tuz Zohora1Farhana Shifa1
Emad M Abdallah2*
Bader Alhatlani2*- 1BRAC University, Dhaka, Dhaka, Bangladesh
- 2Qassim University, Buraidah, Saudi Arabia
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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. 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-directed RNA polymerase, 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 inhibition of viral replication and entry. Protein-protein interaction (PPI) network analysis identified critical human host genes (e.g., FCGR3A, IRF7, IFNAR1) involved in immune responses, while Gene Ontology (GO) and KEGG pathway analyses highlighted enriched antiviral and inflammatory pathways. ADMET profiling indicated challenges in EGCG's bioavailability, including poor gastrointestinal absorption and bloodbrain 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.
Keywords: Oropouche virus, Epigallocatechin-3-gallate (EGCG), molecular docking, Antiviral Agents, computational biology Lipophilicity GI absorption Low
Received: 09 Mar 2025; Accepted: 09 Jun 2025.
Copyright: © 2025 Al Noman, Dev Sharma, Tuz Zohora, Shifa, Abdallah and Alhatlani. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence:
Emad M Abdallah, Qassim University, Buraidah, Saudi Arabia
Bader Alhatlani, Qassim University, Buraidah, Saudi Arabia
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