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<p>Microplastics (MPs) are ubiquitous environmental pollutants, raisingsignificant concerns about their potential impacts on human health. Cytochrome P4501A1 (CYP1A1) plays a crucial role in the biotransformation and detoxification ofxenobiotics, including some pollutants. Understanding the interaction between MPsand CYP1A1 is critical, as altered CYP1A1 activity can have significanttoxicological consequences. This study employed molecular docking to investigate thebinding affinities and interactions of eight commonly encountered MPs (polystyrene,polymethyl methacrylate, polyvinyl chloride, polyethylene, polyurethane,polyethylene terephthalate, polychloroprene, and polycarbonate), representing arange of polymer types, with CYP1A1. Molecular docking of the MPs (structuresobtained from PubChem) to CYP1A1 (PDB ID: 4I8V) was performed using PyRx. Thebinding affinities (ΔG kcal/mol) ranged from − 2.3(polyethylene) to– 7.4 (polycarbonate), with the following ranking:polycarbonate (– 7.4) &gt; polyethylene terephthalate(– 7.1) &gt; polystyrene (–6.8) &gt; polymethyl methacrylate (–4.7) &gt; polychloroprene (–4.5) &gt; polyurethane (–4.1) &gt; polyvinyl chloride (–2.8) &gt; polyethylene (– 2.3) These results suggest thatcertain MPs have a higher propensity to bind to CYP1A1, indicating a potential foraltered enzyme activity and subsequent toxicological effects related to alteredCYP1A1 activity, such as increased susceptibility to other environmental toxins ordisruption of normal metabolic processes. Hydrophobic interactions and hydrogenbonding were key contributors to the binding affinities. This study providesvaluable insights into the potential interactions between MPs andCYP1A1,highlighting the need for further in vitro and in vivo research to understand theimplications for human health and environmental impact.</p>

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RETRACTED ARTICLE: In silico analysis of human CYP1A1 protein and microplastics interaction

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年7月21日

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  • Faijunnesa Rashid,
  • Mustafizur Rahman,
  • Mukul Chandra Sarker,
  • Israt Jahan Tonny,
  • Md. Arman Khan,
  • Muhammad Ataullah

摘要

Microplastics (MPs) are ubiquitous environmental pollutants, raisingsignificant concerns about their potential impacts on human health. Cytochrome P4501A1 (CYP1A1) plays a crucial role in the biotransformation and detoxification ofxenobiotics, including some pollutants. Understanding the interaction between MPsand CYP1A1 is critical, as altered CYP1A1 activity can have significanttoxicological consequences. This study employed molecular docking to investigate thebinding affinities and interactions of eight commonly encountered MPs (polystyrene,polymethyl methacrylate, polyvinyl chloride, polyethylene, polyurethane,polyethylene terephthalate, polychloroprene, and polycarbonate), representing arange of polymer types, with CYP1A1. Molecular docking of the MPs (structuresobtained from PubChem) to CYP1A1 (PDB ID: 4I8V) was performed using PyRx. Thebinding affinities (ΔG kcal/mol) ranged from − 2.3(polyethylene) to– 7.4 (polycarbonate), with the following ranking:polycarbonate (– 7.4) > polyethylene terephthalate(– 7.1) > polystyrene (–6.8) > polymethyl methacrylate (–4.7) > polychloroprene (–4.5) > polyurethane (–4.1) > polyvinyl chloride (–2.8) > polyethylene (– 2.3) These results suggest thatcertain MPs have a higher propensity to bind to CYP1A1, indicating a potential foraltered enzyme activity and subsequent toxicological effects related to alteredCYP1A1 activity, such as increased susceptibility to other environmental toxins ordisruption of normal metabolic processes. Hydrophobic interactions and hydrogenbonding were key contributors to the binding affinities. This study providesvaluable insights into the potential interactions between MPs andCYP1A1,highlighting the need for further in vitro and in vivo research to understand theimplications for human health and environmental impact.