Akademik Veri Yönetim Sistemi
Journal of Molecular Structure, cilt.1359, 2026 (SCI-Expanded, Scopus)
In this study, metal complexes (3–6) were synthesized through the coordination of Cu(II) and Zn(II) ions with two novel azo-azomethine ligands (1 and 2), and their structural characterization was performed using elemental analysis, FT-IR, UV–Vis, and NMR spectroscopy. In addition, the crystal structures of ligand HE1 (1) and the Cu(II) complex [Cu(E2)2] (5) were determined by single-crystal X-ray diffraction. The findings clearly elucidate the coordination modes and structural features arising from ligand–metal interactions. UV spectroscopy and EB displacement studies revealed that the complexes primarily interact with FSds-DNA through a minor-groove binding mode, with the highest binding constant observed for [Zn(E₂)₂] (6). Computational analyses of the compounds were carried out at the B3LYP/6–31G(d) and B3LYP/LANL2DZ/6–31G(d) levels, respectively, yielding harmonic (ligands) and anharmonic (complexes) vibrational frequencies in good agreement with experimental IR spectra. Theoretical stretching frequencies were further interpreted via potential energy distributions (PEDs) using VEDA 4. Molecular docking studies performed through DockingServer demonstrated notable interactions between the bidentate ligands, their complexes (3–6), and selected microbial target proteins (2CCZ, 5TW8, 5V5Z, 6EP5, 6P8U), highlighting their potential biological relevance.