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<p>This study aims to synthesize zeolite P via the hydrothermal method using expanded perlite from the Bousaada deposit (Algeria) as a natural aluminosilicate material. The expanded perlite was treated with an HCl solution at 75 °C for 3 h. After washing and drying for 24 h, the recovered solid was calcined at 800 °C for 1 h. It was then combined with a NaOH solution as the synthesis medium and placed in an autoclave for 4 days at 100 °C. The obtained zeolite P was doped with silver to improve its antimicrobial activity, and the samples were loaded with 100 mg of ibuprofen, then released in simulated gastric fluid at pH 1.2 for 2 h and in simulated intestinal fluid at pH 6.8 for 8 h. The synthesized zeolite can serve as a modified-release drug delivery system in gastrointestinal media. XRD, FTIR, SEM, and XRF analyses were used to characterize the synthesized product. DFT calculations were applied as a quantum chemistry method to examine the molecular properties of ibuprofen. Molecular docking simulations were performed to predict the interaction between ibuprofen and the active site of the 5f1a protein and to calculate their binding affinities.</p>

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New synthesis of zeolite P from expanded perlite for gastrointestinal drug release using ibuprofen as a NSAID model: DFT calculation, molecular docking and antimicrobial activity

  • 期刊论文

  • 发表日期：

    2026年1月22日

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  • Rima Benbekai,
  • Derradji Chebli,
  • Abdallah Bouguettoucha,
  • Salah Knani,
  • Mokhtar Boutahala,
  • Antonio Gil Bravo,
  • Amel Boudechicha,
  • Sahar Ibrahim Mostafa,
  • Abdeltif Amrane

摘要

This study aims to synthesize zeolite P via the hydrothermal method using expanded perlite from the Bousaada deposit (Algeria) as a natural aluminosilicate material. The expanded perlite was treated with an HCl solution at 75 °C for 3 h. After washing and drying for 24 h, the recovered solid was calcined at 800 °C for 1 h. It was then combined with a NaOH solution as the synthesis medium and placed in an autoclave for 4 days at 100 °C. The obtained zeolite P was doped with silver to improve its antimicrobial activity, and the samples were loaded with 100 mg of ibuprofen, then released in simulated gastric fluid at pH 1.2 for 2 h and in simulated intestinal fluid at pH 6.8 for 8 h. The synthesized zeolite can serve as a modified-release drug delivery system in gastrointestinal media. XRD, FTIR, SEM, and XRF analyses were used to characterize the synthesized product. DFT calculations were applied as a quantum chemistry method to examine the molecular properties of ibuprofen. Molecular docking simulations were performed to predict the interaction between ibuprofen and the active site of the 5f1a protein and to calculate their binding affinities.