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<p>Phosphorylation of amino acids plays a critical role in regulating protein function, and its dysregulation is closely linked to the onset and progression of several neurodegenerative disorders, including Alzheimer’s and Parkinson’s diseases. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior of serine, threonine, tyrosine, and their phosphorylated counterparts on a series of halogen and alkyl-substituted boron-dipyrromethene (BODIPY) derivatives. The six BODIPY variants, F-BODIPY-H, F-BODIPY-Et, F-BODIPY-Br, Me-BODIPY-H, Me-BODIPY-Et, and Me-BODIPY-Br, were examined to evaluate their potential as molecular recognition platforms for phosphorylated amino acids. The structural properties, such as total ground state energy, adsorbing energy, infrared (IR) spectroscopy, along different electric and thermodynamic properties, were studied to elucidate adsorption-induced changes in vibrational and electronic properties. The IR spectra revealed significant peak shifts and intensity variations upon adsorption, particularly for phosphorylated species, indicating strong interaction and structural perturbation. In addition, the DOS analysis confirmed substantial electronic coupling, with pronounced modifications near the Fermi level and band gap narrowing, especially for brominated derivatives. This study also validates the thermodynamic stability of the structures after the adsorption process. However, among all systems, BODIPY-Br variants exhibited the highest adsorption capability, followed by ethyl-substituted and unsubstituted derivatives. These findings highlight brominated BODIPY frameworks as promising candidates for selective sensing of phosphorylated biomolecules, offering a theoretical foundation for developing early-detection tools for neurodegenerative diseases. </p>

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A DFT Investigation on the Adsorption of Regular and Phosphorylated-Amino Acids on BODIPY

  • 期刊论文

  • 发表日期：

    2026年5月23日

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  • Marjan Asemani,
  • Syed Mahedi Hasan,
  • Aoly Ur Rahman,
  • Nusrat Zahan Tanwee

摘要

Phosphorylation of amino acids plays a critical role in regulating protein function, and its dysregulation is closely linked to the onset and progression of several neurodegenerative disorders, including Alzheimer’s and Parkinson’s diseases. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior of serine, threonine, tyrosine, and their phosphorylated counterparts on a series of halogen and alkyl-substituted boron-dipyrromethene (BODIPY) derivatives. The six BODIPY variants, F-BODIPY-H, F-BODIPY-Et, F-BODIPY-Br, Me-BODIPY-H, Me-BODIPY-Et, and Me-BODIPY-Br, were examined to evaluate their potential as molecular recognition platforms for phosphorylated amino acids. The structural properties, such as total ground state energy, adsorbing energy, infrared (IR) spectroscopy, along different electric and thermodynamic properties, were studied to elucidate adsorption-induced changes in vibrational and electronic properties. The IR spectra revealed significant peak shifts and intensity variations upon adsorption, particularly for phosphorylated species, indicating strong interaction and structural perturbation. In addition, the DOS analysis confirmed substantial electronic coupling, with pronounced modifications near the Fermi level and band gap narrowing, especially for brominated derivatives. This study also validates the thermodynamic stability of the structures after the adsorption process. However, among all systems, BODIPY-Br variants exhibited the highest adsorption capability, followed by ethyl-substituted and unsubstituted derivatives. These findings highlight brominated BODIPY frameworks as promising candidates for selective sensing of phosphorylated biomolecules, offering a theoretical foundation for developing early-detection tools for neurodegenerative diseases.