Novel heterocyclic Schiff base ligand and its metal complexes: Synthesis, characterization, molecular docking and DFT

This study presents the synthesis, characterization, and diverse applications of novel Schiff base (L) metal complexes derived from quinoline-2-carboxaldehyde and 3-amino-1,2,4-triazole. A series of complexes with various transition metals, including Cu(II) and Fe(III), were successfully synthesized and thoroughly characterized using analytical techniques. These techniques included elemental analysis, spectroscopic methods (FT-IR, NMR, UV-Vis), and thermal analysis, providing comprehensive insights into their structural and physicochemical properties. The research employed advanced computational techniques, such as density functional theory (DFT) calculations, to further elucidate these complexes' electronic structures and properties. Molecular docking studies were conducted to explore potential interactions with biological targets, offering valuable insights into their possible mechanisms of action in biological systems. A significant focus of the study was the investigation of these complexes' antimicrobial properties against a range of bacterial and fungal strains, revealing promising activities that suggest potential applications in medicinal chemistry. The morphological and textural characteristics of selected complexes, particularly those of Cu (II) and Fe(III), were extensively examined using advanced microscopy techniques and surface area analysis, uncovering their nanoscale features and high surface areas. The research further explored the environmental applications of these nanocomplexes, demonstrating their efficacy in two key areas: the electrochemical detection of arsenic and the adsorptive removal of organic dyes from aqueous solutions. Detailed studies on the adsorption behavior, including pH and contact time effects, were conducted to optimize their performance in water treatment applications. Additionally, the reusability of these materials was assessed, providing important insights into their potential for practical, long-term use in environmental remediation processes. This comprehensive study contributes significantly to the growing field of multifunctional metal complexes, highlighting their versatility and potential in addressing various environmental, analytical, and biological challenges. The findings open new avenues for developing advanced materials with applications ranging from water purification to antimicrobial agents and chemical sensors.