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<p>To anticipate how bis(2-hydroxyethyl)terephthalate (BHET) binds, molecular targets (MTs) were identified using computational tools: SwissTargetPrediction; for molecular docking: UCSF Chimera 1.17.3, AutoDockTools 1.17.5 and Discovery Studio 2024. MTs and BHET-like ligands were analysed to determine affinity (Kcal mol<sup>−1</sup>, RMSD) and intermolecular interactions to assess BHET’s potential as a compound sensor. Proposed MTs: Lyase (Carbonic anhydrase, CAs) and Electrochemical transporter (Sodium/glucose cotransporter, SLC5A1). BHET-like ligands: ethylparaben, isopropylparaben and indole-O-glucoside. BHET showed best affinity with SLC5A1 (−&#xa0;4.7, 1.358), involving Pi-Anion/Cation and conventional hydrogen bonds. BHET shows potential for use in environmental monitoring and food safety.</p> Graphical abstract <p></p>

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Computational insights into the binding and intermolecular interactions of bis(2-hydroxyethyl)terephthalate

  • 期刊论文

  • 发表日期：

    2025年9月9日

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  • Z. Gómez Soto,
  • G. B. Vela Sancho,
  • M. A. Veloz Rodríguez,
  • O. A. Acevedo Sandoval,
  • E. Cornejo Velázquez,
  • R. A. Vázquez García

摘要

To anticipate how bis(2-hydroxyethyl)terephthalate (BHET) binds, molecular targets (MTs) were identified using computational tools: SwissTargetPrediction; for molecular docking: UCSF Chimera 1.17.3, AutoDockTools 1.17.5 and Discovery Studio 2024. MTs and BHET-like ligands were analysed to determine affinity (Kcal mol−1, RMSD) and intermolecular interactions to assess BHET’s potential as a compound sensor. Proposed MTs: Lyase (Carbonic anhydrase, CAs) and Electrochemical transporter (Sodium/glucose cotransporter, SLC5A1). BHET-like ligands: ethylparaben, isopropylparaben and indole-O-glucoside. BHET showed best affinity with SLC5A1 (− 4.7, 1.358), involving Pi-Anion/Cation and conventional hydrogen bonds. BHET shows potential for use in environmental monitoring and food safety.

Graphical abstract