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<p>A novel zinc-based metal–organic framework was successfully employed as a catalyst in the Claisen–Schmidt condensation reaction for the synthesis of azo-chalcone. The catalyst demonstrated excellent recyclability and maintained high activity after the reaction without loss of effectiveness. The synthetic protocol allows for simple product isolation, easy workup, and efficient purification, supporting potential scale-up for industrial applications. Quantum chemical calculations provided insights into the electronic and structural properties of the synthesized azo-chalcone. Molecular docking studies revealed strong binding affinity of the chalcone to Escherichia coli DNA gyrase, with a docking score of − 10.794&#xa0;kcal/mol. Key interactions involved hydrogen bonding and van der Waals forces, particularly with the amino acid Asn46, which is critical in ATP hydrolysis inhibition. The compound also displayed favorable drug-like properties according to Lipinski’s rule and absorption, distribution, metabolism, elimination, and toxicity profiles.</p> Graphical Abstract <p></p>

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Claisen–Schmidt synthesis of azo-chalcone catalyzed by a zinc-based metal–organic framework: structural characterization, density functional theory calculations, and molecular docking studies

  • 期刊论文

  • 发表日期：

    2025年8月14日

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  • Sameera Sh. Mohammed Ameen,
  • Myasar Kh. Ibrahim,
  • Mohamed Chellegui,
  • Shireen R. Mohammed,
  • Haydar Mohammad-Salim,
  • Khalid M. Omer,
  • Hans Merlin Tsahnang Fofack,
  • Maraf Mbah Bake,
  • Ali Ben Ahmed

摘要

A novel zinc-based metal–organic framework was successfully employed as a catalyst in the Claisen–Schmidt condensation reaction for the synthesis of azo-chalcone. The catalyst demonstrated excellent recyclability and maintained high activity after the reaction without loss of effectiveness. The synthetic protocol allows for simple product isolation, easy workup, and efficient purification, supporting potential scale-up for industrial applications. Quantum chemical calculations provided insights into the electronic and structural properties of the synthesized azo-chalcone. Molecular docking studies revealed strong binding affinity of the chalcone to Escherichia coli DNA gyrase, with a docking score of − 10.794 kcal/mol. Key interactions involved hydrogen bonding and van der Waals forces, particularly with the amino acid Asn46, which is critical in ATP hydrolysis inhibition. The compound also displayed favorable drug-like properties according to Lipinski’s rule and absorption, distribution, metabolism, elimination, and toxicity profiles.

Graphical Abstract