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<p>The current study describes the synthesis and characterization of novel Ni(II), Co(II), and Fe(III) complexes of the semicarbazone ligand (ACMHCA). Spectroscopic, conductance, elemental, and magnetic studies confirmed octahedral geometries. Solvatochromic fluorescence analyses, supported by DFT/TD-DFT calculations, revealed higher excited-state dipole moments indicating increased polarity upon excitation. Among the complexes, Co(II)-ACMHCA displayed the highest polarizability and hyperpolarizability, suggesting potential in optoelectronics. Biological assays demonstrated notable antimicrobial and anticancer activities, with docking studies confirming strong receptor binding. These findings highlight the therapeutic and functional potential of ACMHCA-based metal complexes.</p>

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Design, biological evaluation, solvatochromic, DFT, and molecular docking studies of new metal complexes derived from a semicarbazone ligand

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年11月29日

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  • Magdy A. Ibrahim,
  • A. Taha,
  • Omima M. I. Adly,
  • Shery A. Fahmy,
  • Maged Abdelaziz,
  • Nesma Salah

摘要

The current study describes the synthesis and characterization of novel Ni(II), Co(II), and Fe(III) complexes of the semicarbazone ligand (ACMHCA). Spectroscopic, conductance, elemental, and magnetic studies confirmed octahedral geometries. Solvatochromic fluorescence analyses, supported by DFT/TD-DFT calculations, revealed higher excited-state dipole moments indicating increased polarity upon excitation. Among the complexes, Co(II)-ACMHCA displayed the highest polarizability and hyperpolarizability, suggesting potential in optoelectronics. Biological assays demonstrated notable antimicrobial and anticancer activities, with docking studies confirming strong receptor binding. These findings highlight the therapeutic and functional potential of ACMHCA-based metal complexes.