Structural elucidation, biological significance and computational approach of Copper(ii), Nickel(ii) and Cobalt(ii) with bidentate schiff base of N-(Napthalene-1-ylmethylene)isonicotinohydrazide

Islam, Md. Ashraful and Tasnim, Faria and Biswas, Md. Toukir and Hossain, Md. Sajib and Hosen, Md. Eram and Islam, Md. Robiul and Asraf, Md. Ali and Hossen, Md. Faruk and Al-Dies, Al-Anood M. and Kudrat-E-Zahan, Md. and Tóth, Zsolt György and Zaki, Magdi E. A. (2026) Structural elucidation, biological significance and computational approach of Copper(ii), Nickel(ii) and Cobalt(ii) with bidentate schiff base of N-(Napthalene-1-ylmethylene)isonicotinohydrazide. SCIENTIFIC REPORTS, 16 (1). ISSN 2045-2322

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Abstract

The increasing prevalence of antibiotic-resistant bacteria and oxidative stress-related diseases underscores the need for novel therapeutic agents with potential dual functionality. In this research, a schiff base ligand, N-(Napthalene-1-ylmethylene)isonicotinohydrazide, was synthesized and complexed with Copper(II), Nickel(II), and Cobalt(II) ions. Characterization of the compounds using various spectroscopic and analytical techniques confirmed successful complex formation and structural stability. Antibacterial testing through the disc diffusion method revealed that the Ni(II) complex exhibited the highest antibacterial activity, with significant inhibition against Staphylococcus aureus , Bacillus subtilis , Escherichia coli , and Shigella flexneri . The antioxidant activity, evaluated via DPPH radical scavenging, showed that the Cu(II) complex was the most effective with an IC 50 value of 187.81 ± 1.42 µg/mL. Molecular docking studies against DNA gyrase (PDB ID: 7P2M) predicted the Ni(II) complex as the best binder (–9.9 kcal/mol), suggesting strong initial affinity. Complementary molecular dynamic simulations further demonstrated that Cu(II) and Co(II) complexes maintained the most stable protein-ligand interactions under dynamic conditions, highlighting their potential as robust inhibitors. ADMET predictions indicated favorable pharmacokinetic and toxicity profiles, though recognized as preliminary. DFT calculations confirmed stable geometries and showed a reduction of the HOMO–LUMO energy gap from 4.21 eV (ligand) to 2.85 eV (Ni complex), consistent with enhanced reactivity and biological activity. Mapping of electron density and atomic charge analysis identified potential nucleophilic attack sites, reinforcing the complexes’ therapeutic potential in combating bacterial infections and oxidative stress.

Tudományterület / tudományág

engineering and technology > material sciences and technologies
natural sciences > mathematics and computer sciences

Faculty

Not relevant

Institution

Soproni Egyetem

Item Type:	Article
SWORD Depositor:	Teszt Sword
Depositing User:	Csaba Horváth
Identification Number:	MTMT:36907390
Date Deposited:	13 Feb 2026 08:47
Last Modified:	13 Feb 2026 08:47
URI:	http://publicatio.uni-sopron.hu/id/eprint/3916

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