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<p>This study investigates the interaction potential of selected natural compounds derived from medicinal plants with monkeypox virus (MPXV) receptors using molecular docking approaches, with particular emphasis on their possible immunomodulatory and anti-inflammatory relevance. Binding affinities of phytochemicals were compared to the reference compound Cidofovir. Notably, Cucurbitacin I and Cucurbitacin E demonstrated the strongest affinities, surpassing Cidofovir. Among the tested molecules, Cucurbitacin I showed the most favourable interaction profile, followed by Cucurbitacin E, Piperine, Thymol, Carvacrol, and Capsaicin. Detailed molecular interaction analyses revealed key binding residues (ALA2, ALA4, TRP24, ASP32, LEU101, THR133, ASN) within the receptor site. These phytochemicals are well known for their immunomodulatory and anti-inflammatory properties; therefore, their strong interactions with MPXV receptors may highlight a dual therapeutic potential—both in modulating host inflammatory responses and in providing a molecular basis for further exploration of phytochemical-based strategies in inflammation-associated viral pathologies.</p>

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Inflammopharmacological perspectives on plant-derived compounds: ınteraction with monkeypox virus receptors

  • 期刊论文

  • 发表日期：

    2025年9月27日

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  • Faik Gökalp

摘要

This study investigates the interaction potential of selected natural compounds derived from medicinal plants with monkeypox virus (MPXV) receptors using molecular docking approaches, with particular emphasis on their possible immunomodulatory and anti-inflammatory relevance. Binding affinities of phytochemicals were compared to the reference compound Cidofovir. Notably, Cucurbitacin I and Cucurbitacin E demonstrated the strongest affinities, surpassing Cidofovir. Among the tested molecules, Cucurbitacin I showed the most favourable interaction profile, followed by Cucurbitacin E, Piperine, Thymol, Carvacrol, and Capsaicin. Detailed molecular interaction analyses revealed key binding residues (ALA2, ALA4, TRP24, ASP32, LEU101, THR133, ASN) within the receptor site. These phytochemicals are well known for their immunomodulatory and anti-inflammatory properties; therefore, their strong interactions with MPXV receptors may highlight a dual therapeutic potential—both in modulating host inflammatory responses and in providing a molecular basis for further exploration of phytochemical-based strategies in inflammation-associated viral pathologies.