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<p>Dopamine, a canonical neurotransmitter, is essential for regulating motor, cognitive, and emotional functions, and its dysregulation leads to an array of neuropsychiatric and neurodegenerative disorders such as Parkinson’s disease, schizophrenia, depression, and attention-deficit hyperactivity disorder. Given growing concerns about the possible influence of environmental pollutants on dopaminergic signaling, this study aimed to investigate whether bisphenol compounds and pyrethroid-derived metabolites, such as 3-phenoxybenzoic acid, could interact with dopamine receptors. To address this, molecular docking simulations were conducted for above-mentioned ligands while considering dopamine as a reference ligand. Structural models of dopamine receptors were prepared and subjected to molecular docking with PyRx software. The selected pollutants exhibited binding affinities ranging from −&#xa0;7.6 to −&#xa0;7.0 kcal/mol, compared with – 6.2 kcal/mol for dopamine. These computational findings suggest that the pollutants may show stronger binding affinities to dopamine receptors than dopamine itself, raising the possibility of competitive interactions at receptor binding sites. While these results provide preliminary in silico evidence, they remain predictive and require additional validation through experimental and in vivo studies to better clarify the potential neurotoxic implications of these pollutants.</p>

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Molecular docking of selected bisphenols and a pyrethroid metabolite targeting dopamine receptors (DRD2 and DRD4)

  • 期刊论文

  • 发表日期：

    2026年2月21日

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  • Baydaa Hamad Obaid,
  • Manar Dawood Salman,
  • Hasan Kadhim Nimr,
  • Nahlah Fatehi Makki

摘要

Dopamine, a canonical neurotransmitter, is essential for regulating motor, cognitive, and emotional functions, and its dysregulation leads to an array of neuropsychiatric and neurodegenerative disorders such as Parkinson’s disease, schizophrenia, depression, and attention-deficit hyperactivity disorder. Given growing concerns about the possible influence of environmental pollutants on dopaminergic signaling, this study aimed to investigate whether bisphenol compounds and pyrethroid-derived metabolites, such as 3-phenoxybenzoic acid, could interact with dopamine receptors. To address this, molecular docking simulations were conducted for above-mentioned ligands while considering dopamine as a reference ligand. Structural models of dopamine receptors were prepared and subjected to molecular docking with PyRx software. The selected pollutants exhibited binding affinities ranging from − 7.6 to − 7.0 kcal/mol, compared with – 6.2 kcal/mol for dopamine. These computational findings suggest that the pollutants may show stronger binding affinities to dopamine receptors than dopamine itself, raising the possibility of competitive interactions at receptor binding sites. While these results provide preliminary in silico evidence, they remain predictive and require additional validation through experimental and in vivo studies to better clarify the potential neurotoxic implications of these pollutants.