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Abstract <p>The synthesis of novel α-aminophosphonate derivatives via Kabachnik–Fields reaction in the presence of triethylammonium acetate (TEAA) as medium was described. The title compounds were obtained with good yields in short reaction time. All synthesized compounds were tested for their in vitro antibacterial and antifungal activities and the results revealed that they exhibited high activity against gram-positive bacteria. In addition, to rationalize the observed biological data, computer-aided-molecular design has been used to describe the structure–activity relationship study (SAR) based on DFT calculation, molecular docking, and ADME properties. A good correlation was found between the theoretical investigations and experimental data. Altogether, these results suggest that the reported α-aminophosphonates are potential antimicrobial agents.</p>

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One-Pot Ionic Liquid Assisted Synthesis, In Vitro Biological Evaluation and Computer Aided-Molecular Design of Novel α-Aminophosphonates Derivatives as Potential Antibacterial and Antifungal Agents

  • 期刊论文

  • 发表日期：

    2025年11月1日

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  • Z. Cheraiet,
  • A. Y. Benzaim,
  • H. K’tir,
  • M. Bouacha

摘要

Abstract

The synthesis of novel α-aminophosphonate derivatives via Kabachnik–Fields reaction in the presence of triethylammonium acetate (TEAA) as medium was described. The title compounds were obtained with good yields in short reaction time. All synthesized compounds were tested for their in vitro antibacterial and antifungal activities and the results revealed that they exhibited high activity against gram-positive bacteria. In addition, to rationalize the observed biological data, computer-aided-molecular design has been used to describe the structure–activity relationship study (SAR) based on DFT calculation, molecular docking, and ADME properties. A good correlation was found between the theoretical investigations and experimental data. Altogether, these results suggest that the reported α-aminophosphonates are potential antimicrobial agents.