Synthesis, structural characterization, DFT analysis, in vitro and in vivo biological activities and molecular docking studies of Co(II) complex derived from<i><i> N</i>,N</i>′-bis(salicylidene)-1,2-phenylenediamine
Ceyhun Kucuk, Meltem Erdem-Kucuk, Osman Dayan, Sibel Celik, Belgin Erdem, Ebru Coteli, Namik Ozdemir
article (Uluslararası, Hakemli) — Özet: In this study, a Co(II) complex derived from N,N '-bis(salicylidene)-1,2-phenylenediamine was synthesized and structurally characterized using FT-IR, UV-Vis, LC-MS, and single-crystal X-ray diffraction (XRD) techniques. The complex adopts a slightly distorted square-pyramidal coo
In this study, a Co(II) complex derived from N,N '-bis(salicylidene)-1,2-phenylenediamine was synthesized and structurally characterized using FT-IR, UV-Vis, LC-MS, and single-crystal X-ray diffraction (XRD) techniques. The complex adopts a slightly distorted square-pyramidal coordination geometry. The experimental findings were consistent with density functional theory (DFT) calculations in terms of geometric parameters, vibrational frequencies, and electronic transitions. Electronic structure analyses revealed significant charge redistribution and metal-ligand interactions upon coordination, supporting the observed structural and spectroscopic properties of the complex. Biological evaluations demonstrated moderate antioxidant activity together with inhibitory effects against alpha-amylase and acetylcholinesterase (AChE). In addition, the complex exhibited strain-dependent antimicrobial activity against bacterial and yeast strains, showing more pronounced effects against Staphylococcus epidermidis and Candida albicans. MIC studies further confirmed inhibitory activity at low concentrations for selected microorganisms. In vivo toxicity studies using the Galleria mellonella model indicated a low-to-moderate toxicity profile, suggesting a balanced relationship between biological activity and biocompatibility. Molecular docking studies supported the experimental findings by revealing favorable interactions with relevant biological targets. Overall, the combined experimental and theoretical results provide insight into the coordination behavior, electronic properties, and structure-activity relationships of the Co(II) complex.