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<p>A computational investigation was performed on a series of cyclometalated iridium(III) complexes ([Ir(ppy)<sub>2</sub>(L)]<sup>+</sup>) bearing bidentate imine–N-heterocyclic carbene ligands (L) to clarify how targeted ligand modification affects both photophysical properties and biomolecular recognition. Two experimentally reported complexes with promising anticancer properties were used as reference systems, and three new analogues were designed by introducing hydroxyl-containing, alkoxy, and methoxy substituents. The results show that ligand substitution preserves the fundamental emissive character of the iridium chromophoric core while enabling significant tuning of the structural, electronic, and phosphorescent response. Simulated phosphorescence spectra display a common two-band emission pattern for the whole series, whereas docking and molecular dynamics analyses indicate that oxygen-containing derivatives exhibit the most favorable interaction with the selected biological target. In particular, alkoxy- and hydroxyl-containing substituents provide the best balance between maintaining favorable photophysical behavior and enhancing biomolecular recognition, highlighting a promising strategy for designing new iridium-based complexes with anticancer potential.</p>

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Luminescent cyclometalated iridium(III) complexes bearing bidentate imine–N-heterocyclic carbene ligands as potential anticancer agents: electronic structure, phosphorescence, docking, and molecular dynamics studies

  • 期刊论文

  • 发表日期：

    2026年5月30日

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  • Dehbia Kaouthar Iddou,
  • Houari Brahim,
  • Abdelmadjid Guendouzi,
  • Mostefa Boumediene,
  • Abdelkrim Guendouzi

摘要

A computational investigation was performed on a series of cyclometalated iridium(III) complexes ([Ir(ppy)2(L)]+) bearing bidentate imine–N-heterocyclic carbene ligands (L) to clarify how targeted ligand modification affects both photophysical properties and biomolecular recognition. Two experimentally reported complexes with promising anticancer properties were used as reference systems, and three new analogues were designed by introducing hydroxyl-containing, alkoxy, and methoxy substituents. The results show that ligand substitution preserves the fundamental emissive character of the iridium chromophoric core while enabling significant tuning of the structural, electronic, and phosphorescent response. Simulated phosphorescence spectra display a common two-band emission pattern for the whole series, whereas docking and molecular dynamics analyses indicate that oxygen-containing derivatives exhibit the most favorable interaction with the selected biological target. In particular, alkoxy- and hydroxyl-containing substituents provide the best balance between maintaining favorable photophysical behavior and enhancing biomolecular recognition, highlighting a promising strategy for designing new iridium-based complexes with anticancer potential.