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<p>The re-emergence of monkeypox (mpox) is a significant public health concern, highlighting the urgent need for effective therapeutics. The lack of FDA-approved antiviral agents further complicates outbreak management, underscoring the importance of identifying promising therapeutic targets. The discovery of potential inhibitors that can effectively target these proteins may play a key role in combating mpox. This investigation focused on two mpox viral proteins, Profilin-like protein (PLP), and DNA polymerase holoenzyme (DPH) to evaluate a range of phytochemicals to identify potential antiviral activity through via virtual screening. From the screening outcomes, the top candidate identified was taraxerone, achieving docking scores of -10.9&#xa0;kcal/mol against PLP. Taraxerone interacts at the interface between the exonuclease and thumb domains of DPH, as well as within the active site of PLP. This domain-binding pattern suggests a mechanism that may underlie the inhibitory effects of taraxerone. The two top compounds,&#xa0;taraxerone&#xa0;and&#xa0;anabsinthin, were further analyzed using a&#xa0;500&#xa0;ns molecular dynamics simulation (MDS). The simulations indicated that both complexes remained&#xa0;stable and compact, with&#xa0;minimal structural fluctuations, confirming strong interactions. These findings were further reinforced by PCA, FEL, MMPBSA and DFT analyses, which provided additional validation of the results. Overall, this study demonstrates that taraxerone and anabsinthin hold promise as natural therapeutic candidates for mpox treatment, owing to their robust binding interactions and notable reactivity profile as evidenced by their narrow HOMO–LUMO energy gaps and distinct nucleophilic regions. The outcomes of this research offer a solid foundation for investigating natural compounds as potential antivirals against high-risk viruses.</p>

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Virtual screening and molecular dynamics reveal the stable binding of taraxerone and anabsinthin to mpox targets

  • 期刊论文

  • 发表日期：

    2025年11月20日

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  • Sk Aftabul Alam

摘要

The re-emergence of monkeypox (mpox) is a significant public health concern, highlighting the urgent need for effective therapeutics. The lack of FDA-approved antiviral agents further complicates outbreak management, underscoring the importance of identifying promising therapeutic targets. The discovery of potential inhibitors that can effectively target these proteins may play a key role in combating mpox. This investigation focused on two mpox viral proteins, Profilin-like protein (PLP), and DNA polymerase holoenzyme (DPH) to evaluate a range of phytochemicals to identify potential antiviral activity through via virtual screening. From the screening outcomes, the top candidate identified was taraxerone, achieving docking scores of -10.9 kcal/mol against PLP. Taraxerone interacts at the interface between the exonuclease and thumb domains of DPH, as well as within the active site of PLP. This domain-binding pattern suggests a mechanism that may underlie the inhibitory effects of taraxerone. The two top compounds, taraxerone and anabsinthin, were further analyzed using a 500 ns molecular dynamics simulation (MDS). The simulations indicated that both complexes remained stable and compact, with minimal structural fluctuations, confirming strong interactions. These findings were further reinforced by PCA, FEL, MMPBSA and DFT analyses, which provided additional validation of the results. Overall, this study demonstrates that taraxerone and anabsinthin hold promise as natural therapeutic candidates for mpox treatment, owing to their robust binding interactions and notable reactivity profile as evidenced by their narrow HOMO–LUMO energy gaps and distinct nucleophilic regions. The outcomes of this research offer a solid foundation for investigating natural compounds as potential antivirals against high-risk viruses.