Novel mixed ligand Cu(II), Co(II), and Fe(II) metal complexes: Synthesis, characterization, anticancer, and molecular docking studies
Journal of Molecular Structure, cilt.1351, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 1351
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.molstruc.2025.144158
- Dergi Adı: Journal of Molecular Structure
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, INSPEC
- Anahtar Kelimeler: 8-hydroxyquinoline, Cytotoxic activity, Molecular docking, Schiff base
- Süleyman Demirel Üniversitesi Adresli: Evet
Özet
In this study, Cu(II), Co(II), and Fe(II) mixed ligand complexes were prepared by combining the co-ligands 2-(((4-bromophenyl)imino)methyl)-4-methoxy-6-nitrophenol (L1) and 8-hydroxyquinoline (L2). The chemical structures of all compounds were examined using 1H and 13C NMR (for ligand), FT-IR, UV–Vis, molar conductivity, LC-MS/MS, and elemental analysis. When the synthesised compounds were assessed on MCF-7 and DLD-1 cell lines, it was found that the highest cytotoxic effect was obtained with Cu and Fe complexes. However, when evaluated in general, both ligands and metal complexes obtained from them exhibited stronger cytotoxic effect in the DLD-1 cell line with lower IC₅₀ values compared to MCF-7. This indicates that the synthesised compounds are more selective and effective against colorectal cancer cells. Schiff base ligand (L1) and its mixed ligand Cu(II), Co(II), and Fe(II) complexes were evaluated for their inhibitory potential against LSD1 (PDB ID: 6FYV). Docking analyses revealed that the Cu and Fe complexes exhibited strong binding affinities and potent anti-proliferative effects. This study investigates the LSD1 inhibitory potential of a Schiff base derivative (L1) and its mixed ligand Cu(II), Co(II), and Fe(II) complexes through DFT-based electronic analysis, molecular docking, and in vitro assays. DFT calculations at the B3LYP/LANL2DZ level revealed that metal coordination significantly reduced the HOMO–LUMO energy gap, with the Cu complex showing the narrowest (2.27 eV), indicating higher reactivity. Docking simulations using LSD1 showed that the same complex had the strongest binding affinity (–9.1 kcal/mol), supported by extensive hydrogen bonding and hydrophobic interactions. These results suggest that metal coordination enhances LSD1 inhibition and cytotoxicity, positioning the Cu complex as a promising epigenetic anticancer candidate.