Experimental and computational insights into antibacterial and antioxidant properties of metal complexes with isoniazid-based Schiff base ligands

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2024-11-26 DOI:10.1016/j.molstruc.2024.140916

Md. Ashraful Islam , Faria Tasnim , Md. Sajib Hossain , Md. Faruk Hossen , Md. Kudrat-E Zahan , Md. Ali Asraf

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Abstract

Isoniazid-based Schiff base ligands coordinate with transition metals through azomethine nitrogen and oxygen donors, enhancing electron delocalization and influencing redox properties. This structural modification impacts antibacterial and antioxidant behaviors by modulating metal-centered redox reactions, with geometry and oxidation states playing critical roles. Schiff base metal complexes derived from isoniazid and benzaldehyde were synthesized with Cu(II), Ni(II), and Co(II) ions and characterized using UV-Vis, FT-IR, NMR, and DFT analyses.

The Cu(II) complex (CuL) exhibited the highest antibacterial activity, showing a 13.83±0.44 mm inhibition zone against Staphylococcus aureus. Antioxidant activity, assessed via DPPH radical scavenging, revealed CuL as the most effective, with an IC₅₀ of 194 µg/mL. Molecular docking studies with the MurA protein (PDB ID: 3KR6) highlighted NiL's strong binding affinity (binding energy: -10.5 kcal/mol), suggesting therapeutic potential. Frontier molecular orbital (FMO) analysis indicated lower energy gaps for CuL, NiL, and CoL, correlating with higher biological activity. These findings underscore the potential of these metal complexes as agents for combating bacterial infections and oxidative stress.

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.