Analytical Methods in Environmental Chemistry Journal
AMECJ

Spectroscopy analysis and computational chemistry: Liquid-assisted mechanochemical synthesis of new heteroleptic copper complexes with pyridine-based Schiff base ligand

Document Type : Original Article

Authors

Ruchika Jaryal** 1
Amit Kumar 2
Shamshad Ahmad Khan 3

1 Chemistry Department, DAV PG College, Siwan-841226, Jai Prakash University, Bihar India.

2 Chemistry Department, A N College, Patna-800013, Patliputra University, Bihar India

3 Chemistry Department, DAV PG College, Siwan-841226, Jai Prakash University, Bihar India

https://doi.org/10.24200/amecj.v8.i03.1033
Abstract
In this study, the Schiff base ligand 4-bromo-2-((pyridine-2-ylimino) methyl) phenol (HL) was prepared by refluxing 2-aminopyridine with 5-bromosalicylaldehyde. The new heteroleptic complexes of HL with copper, [Cu(L)(8HQ)] as complex one and [Cu(L)(phen)Br] as complex two, were synthesized using the liquid-assisted grinding (LAG) method, where 8-Hydroxyquinoline (8HQ) and 1,10-Phenanthroline (phen) served as co-ligands. IR, HRMS, and UV-visible spectroscopy techniques were used to analyze and characterize HL and copper complexes. The copper complexes have a lower HOMO-LUMO energy gap than HL. The Pearson correlation coefficient (r) and P-value indicate that the chosen level of theory is suitable for DFT-based calculations. Molecular docking of acetylcholinesterase (AChE) from Drosophila melanogaster (fruit flies) indicated that HL has the potential to bind at the enzyme's catalytic triad site. The in-silico toxicological study of HL and copper complexes revealed that HL and both complexes are non-AMES toxic and non-carcinogenic. The in vitro analysis results show that HL and complexes are biologically active against Drosophila melanogaster.

Graphical Abstract

Spectroscopy analysis and computational chemistry: Liquid-assisted mechanochemical synthesis of new heteroleptic copper complexes with pyridine-based Schiff base ligand

Keywords

Spectroscopy analysis
Chemical ligand
Heteroleptic complexes
Liquid-assisted grinding
Acetylcholinesterase
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Analytical Methods in Environmental Chemistry Journal
Volume 8, Issue 3
AMEC Publisher
Summer 2025
Pages 182-204