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<p>Metal-organic frameworks (MOFs)-derived heterogeneous catalysis has gained significant attention for their catalytic efficacy and unique structural features, making them valuable in various organic syntheses by enhancing reaction efficiency, selectivity, and sustainability. MOFs are highly effective catalysts in organic synthesis due to their catalytically active sites, significant surface areas, tunable pore structures, and a wide range of chemical characteristics that enhance selectivity and accelerate reactions. This study introduces the application of a novel MOF (called UoZ-2) as a heterogeneous catalyst for synthesizing a novel azo-chalcone product through the Claisen-Schmidt condensation process. The UoZ-2 acid catalyst is esteemed for its many benefits, such as operating under mild conditions, achieving rapid reaction rates, facilitating straightforward recovery and isolation without diminishing catalytic efficiency after multiple uses, enabling easy product purification, and offering scalability and lower cost for industrial applications. Furthermore, azo-chalcone product synthesis under microwave irradiation conditions achieves a high yield, saving energy and time, which was compared with the traditional reflux method. Ultimately, these outcomes confirm the use of a friendly environmental method. Moreover, the reusable studies exhibited that the catalysts were found to be stable and reusable for up to three cycles without substantial loss of catalytic activity. The synthesized azo-chalcone was thoroughly characterized using spectroscopic techniques, and its biological potential was assessed through molecular docking studies with the HER2 protein. Computational studies, including density functional theory and ADMET analysis, further revealed the synthesized compound’s electronic properties and pharmacokinetic potential. The findings highlight the potential of UoZ-2 as an efficient and sustainable catalyst for the scalable synthesis of biologically relevant chalcones, offering an environmentally friendly alternative to traditional homogeneous catalytic systems.</p> Graphical Abstract <p></p>

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Microwave-Assisted Synthesis of Azo-Chalcone Using Porous MOF Catalysts: Insights from DFT and Molecular Docking

  • 期刊论文

  • 发表日期：

    2025年7月26日

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  • Sameera Sh. Mohammed Ameen,
  • Myasar Kh. Ibrahim,
  • Shireen R. Mohammed,
  • Mohamed Chellegui,
  • Haydar Mohammad-Salim,
  • Khalid M. Omer,
  • Jesus Vicente de Julián-Ortiz

摘要

Metal-organic frameworks (MOFs)-derived heterogeneous catalysis has gained significant attention for their catalytic efficacy and unique structural features, making them valuable in various organic syntheses by enhancing reaction efficiency, selectivity, and sustainability. MOFs are highly effective catalysts in organic synthesis due to their catalytically active sites, significant surface areas, tunable pore structures, and a wide range of chemical characteristics that enhance selectivity and accelerate reactions. This study introduces the application of a novel MOF (called UoZ-2) as a heterogeneous catalyst for synthesizing a novel azo-chalcone product through the Claisen-Schmidt condensation process. The UoZ-2 acid catalyst is esteemed for its many benefits, such as operating under mild conditions, achieving rapid reaction rates, facilitating straightforward recovery and isolation without diminishing catalytic efficiency after multiple uses, enabling easy product purification, and offering scalability and lower cost for industrial applications. Furthermore, azo-chalcone product synthesis under microwave irradiation conditions achieves a high yield, saving energy and time, which was compared with the traditional reflux method. Ultimately, these outcomes confirm the use of a friendly environmental method. Moreover, the reusable studies exhibited that the catalysts were found to be stable and reusable for up to three cycles without substantial loss of catalytic activity. The synthesized azo-chalcone was thoroughly characterized using spectroscopic techniques, and its biological potential was assessed through molecular docking studies with the HER2 protein. Computational studies, including density functional theory and ADMET analysis, further revealed the synthesized compound’s electronic properties and pharmacokinetic potential. The findings highlight the potential of UoZ-2 as an efficient and sustainable catalyst for the scalable synthesis of biologically relevant chalcones, offering an environmentally friendly alternative to traditional homogeneous catalytic systems.

Graphical Abstract