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Vol. 38 No. 6 (2026): Vol. 38 Issue No 6, 2026

Copyright (c) 2026 Jeniva D A, Geetha Kannapan

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Multifunctional Isoniazid-Derived Schiff Base Metal(II) Complexes: Synthesis, Characterization, Molecular Docking, DFT and Biological Studies

https://doi.org/10.14233/ajchem.2026.35830
D.A. Jeniva
P.G. and Research Department of Chemistry, Muthurangam Government Arts College, Otteri, Vellore-632002, India
https://orcid.org/0009-0009-2465-538X
Kannapan Geetha
P.G. and Research Department of Chemistry, Muthurangam Government Arts College, Otteri, Vellore-632002, India
https://orcid.org/0009-0008-9667-7679

Corresponding Author(s) : Kannapan Geetha

geethakg0503@gmail.com

Asian Journal of Chemistry, Vol. 38 No. 6 (2026): Vol. 38 Issue No 6, 2026

Abstract

A series of novel transition metal complexes of Co(II), Ni(II), Cu(II), and Zn(II) derived from an isoniazid-based Schiff base ligand were synthesised and characterised using spectroscopic and analytical techniques including FT-IR, UV-visible, ESI-MS, elemental analysis, conductivity measurements and NMR spectroscopy. Spectral investigations confirmed the coordination of the ligand to metal ions through azomethine nitrogen and oxygen donor atoms, leading to stable non-electrolytic metal(II) complexes. The biological potential of the synthesised ligand and its metal(II) complexes was evaluated through antidiabetic, anti-inflammatory and antioxidant assays. All metal(II) complexes exhibited enhanced biological activity compared with the free ligand. Among the investigated complexes, Zn(II) complex demonstrated the highest anti-inflammatory activity (98.0%), while the Ni(II) complex showed superior antidiabetic activity with 96.2% α-amylase inhibition. The Cu(II) complex exhibited the strongest antioxidant activity (96.7%). The improved biological performance of the metal complexes is attributed to increased ligand–biomolecule interactions upon metal coordination. Molecular docking studies against the 1HNY protein revealed strong binding affinities of the complexes, particularly for the Zn(II) complex, which exhibited the highest binding energy (-271.76 kJ/mol) and multiple hydrogen-bonding interactions with amino acid residues. Density functional theory (DFT) calculations further supported the experimental findings by providing insights into electronic distribution, HOMO–LUMO energy gaps, molecular stability, electrophilicity and charge transfer behaviour. Molecular electrostatic potential (MEP) analysis confirmed the presence of active electrophilic and nucleophilic sites responsible for biomolecular interactions.

Keywords

Transition metal complexes Biological activities Molecular docking DFT studies
(1)
Jeniva, D.; Geetha, K. Multifunctional Isoniazid-Derived Schiff Base Metal(II) Complexes: Synthesis, Characterization, Molecular Docking, DFT and Biological Studies. ajc 2026, 38, 1482-1492.
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