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<p>Azamacrocyclic Schiff bases have a high affinity for coordinating with transition metals, making them valuable for various advanced scientific and technological applications. Despite extensive studies on Schiff base macrocycles from aromatic diamines and dicarbonyls, research on those involving aliphatic carbonyl compounds and triethylenetetramine remains limited; however, its integration into Schiff base macrocycles opens new avenues for material and biological applications. In this article, a novel 15-membered tetraazamacrocyclic Schiff base, (1E, 10E)1,4,7,10-tetraazacyclopentadeca-10,15-diene (GTETA) was synthesized through microwave-assisted condensation of pentane-1,5-dial and triethylenetetramine. The structural and electronic properties of GTETA were analyzed using Density Functional Theory (DFT/B3LYP) calculations, providing insights into its molecular geometry, vibrational and NMR properties. Global reactivity descriptors, molecular electrostatic potential (MEP) mapping, FMO and NBO analysis were employed to understand its chemical behavior. Additionally, first-order hyperpolarizability calculations and second harmonic generation (SHG) measurements confirmed its nonlinear optical activity. Molecular docking revealed that GTETA binds effectively to the target protein 6GGD via hydrogen-bond interactions, and in vitro biological assays further supported its biological potential.</p>

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Microwave-assisted synthesis and multifunctional insights of a tetraazamacrocyclic Schiff base: spectral analysis, DFT, molecular docking, NLO and bioactivity

  • 期刊论文

  • 发表日期：

    2026年6月3日

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  • J. P. Remiya,
  • B. Shyni,
  • T. S. Sikha,
  • G. P. Sheeja Mol,
  • N. Suma

摘要

Azamacrocyclic Schiff bases have a high affinity for coordinating with transition metals, making them valuable for various advanced scientific and technological applications. Despite extensive studies on Schiff base macrocycles from aromatic diamines and dicarbonyls, research on those involving aliphatic carbonyl compounds and triethylenetetramine remains limited; however, its integration into Schiff base macrocycles opens new avenues for material and biological applications. In this article, a novel 15-membered tetraazamacrocyclic Schiff base, (1E, 10E)1,4,7,10-tetraazacyclopentadeca-10,15-diene (GTETA) was synthesized through microwave-assisted condensation of pentane-1,5-dial and triethylenetetramine. The structural and electronic properties of GTETA were analyzed using Density Functional Theory (DFT/B3LYP) calculations, providing insights into its molecular geometry, vibrational and NMR properties. Global reactivity descriptors, molecular electrostatic potential (MEP) mapping, FMO and NBO analysis were employed to understand its chemical behavior. Additionally, first-order hyperpolarizability calculations and second harmonic generation (SHG) measurements confirmed its nonlinear optical activity. Molecular docking revealed that GTETA binds effectively to the target protein 6GGD via hydrogen-bond interactions, and in vitro biological assays further supported its biological potential.