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Abstract <p>Quinoline–chalcone derivatives were synthesized via the Claisen–Schmidt condensation using a base catalyst in methanol at room temperature. The structures of the synthesized compounds were charac­terized by elemental analysis, mass spectrometry, <sup>1</sup>H NMR, and IR spectroscopy. Compounds <b>5a</b> and <b>5b</b> exhibited good in vitro antibacterial activity with zones of inhibition ranging from 20 to 21 mm. Among the tested compounds, <b>5a</b> and <b>5d</b> demonstrated the strongest antifungal potency. Molecular docking analysis revealed that compound <b>5a</b> exhibited a glide score of –8.6 kcal/mol, indicating strong binding interactions with the tyrosine kinase domain of the human EGFR protein (PDB ID: 4WKQ). Molecular dynamics (MD) simulations were performed for 100 ns using Desmond software to evaluate the stability and dynamic behavior of the protein–ligand complex for the most potent derivative <b>5a</b>. In silico ADME analysis predicted a favorable pharmacokinetic profile, suggesting drug-like properties for the synthesized compounds.</p>

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Design, Synthesis, Characterization, Molecular Docking, and ADMET Study of Quinoline–Chalcone Derivatives as Potential Antibacterial and Antifungal Agents

  • 期刊论文

  • 发表日期：

    2026年3月1日

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  • A. Patel,
  • P. Patel,
  • R. Bariya,
  • Y. M. Kapadiya,
  • S. Sharma

摘要

Abstract

Quinoline–chalcone derivatives were synthesized via the Claisen–Schmidt condensation using a base catalyst in methanol at room temperature. The structures of the synthesized compounds were charac­terized by elemental analysis, mass spectrometry, 1H NMR, and IR spectroscopy. Compounds 5a and 5b exhibited good in vitro antibacterial activity with zones of inhibition ranging from 20 to 21 mm. Among the tested compounds, 5a and 5d demonstrated the strongest antifungal potency. Molecular docking analysis revealed that compound 5a exhibited a glide score of –8.6 kcal/mol, indicating strong binding interactions with the tyrosine kinase domain of the human EGFR protein (PDB ID: 4WKQ). Molecular dynamics (MD) simulations were performed for 100 ns using Desmond software to evaluate the stability and dynamic behavior of the protein–ligand complex for the most potent derivative 5a. In silico ADME analysis predicted a favorable pharmacokinetic profile, suggesting drug-like properties for the synthesized compounds.