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<p>Nanoparticles (NPs) are widely used in medical fields such as bioimaging, biosensing, and drug delivery. They can improve the effectiveness and targeting of treatments, potentially reducing side effects and enabling new therapies. Gold nanoparticles (AuNPs) are particularly well-studied for medical and biological applications due to their unique properties. However, concerns about the biosafety of NPs persist, despite their numerous benefits. Therefore, functionalized NPs are being explored to modulate the surface properties of NPs and hence making them more biocompatible. Research shows how AuNP affects the metabolic profile of cells by observing a difference in the expression levels of metabolites between AuNP-exposed and unexposed cells. We provide a metabolic pathway and protein–protein interaction-based strategy to analyze the impact of AuNP in this work. It starts with metabolites and metabolic pathways affected by AuNP exposure, which leads to the Glutathione metabolic pathway and the building and analysis of a PPI network. RRM2 protein was shown to be crucial in the Glutathione metabolic pathway study based on topological analysis (Closeness, Bottleneck, Betweenness, etc.). Finally, all-atom MD simulations were used to study the interaction between Bare and PEG-functionalized AuNPs and the RRM2 protein. The results suggest that PEG-AuNPs do not adversely affect the protein.</p>

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Effects of Bare and PEG Coated Gold Nanoparticles on RRM2 Protein: A Pathway Analysis and MD Simulations Approach

  • 期刊论文

  • 发表日期：

    2025年4月8日

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  • Ajit Kumar Singh,
  • Anupam Nath Jha

摘要

Nanoparticles (NPs) are widely used in medical fields such as bioimaging, biosensing, and drug delivery. They can improve the effectiveness and targeting of treatments, potentially reducing side effects and enabling new therapies. Gold nanoparticles (AuNPs) are particularly well-studied for medical and biological applications due to their unique properties. However, concerns about the biosafety of NPs persist, despite their numerous benefits. Therefore, functionalized NPs are being explored to modulate the surface properties of NPs and hence making them more biocompatible. Research shows how AuNP affects the metabolic profile of cells by observing a difference in the expression levels of metabolites between AuNP-exposed and unexposed cells. We provide a metabolic pathway and protein–protein interaction-based strategy to analyze the impact of AuNP in this work. It starts with metabolites and metabolic pathways affected by AuNP exposure, which leads to the Glutathione metabolic pathway and the building and analysis of a PPI network. RRM2 protein was shown to be crucial in the Glutathione metabolic pathway study based on topological analysis (Closeness, Bottleneck, Betweenness, etc.). Finally, all-atom MD simulations were used to study the interaction between Bare and PEG-functionalized AuNPs and the RRM2 protein. The results suggest that PEG-AuNPs do not adversely affect the protein.