| Yazarlar (5) |
Doç. Dr. Giray Buğra AKBABA
Kafkas Üniversitesi, Türkiye |
Doç. Dr. Füreya Elif ÖZTÜRKKAN
Kafkas Üniversitesi, Türkiye |
Elaheh Teymouri
|
|
Tuncer Hokelek
|
Prof. Dr. Hacali NECEFOĞLU
Kafkas Üniversitesi, Türkiye |
| Özet |
| A novel dinuclear Zn(II) complex, [Zn₂(3HBA)₄(HMTA)₂]·2H₂O (3HBA: 3-hydroxybenzoate and HMTA: hexamethylenetetramine), has been synthesized and fully characterized by single-crystal X-ray diffraction, FT-IR, NMR, UV–Vis, and DFT studies. The crystal structure reveals a centrosymmetric dimeric framework where each Zn(II) ion adopts a slightly distorted square-pyramidal geometry, coordinated by four bridging 3-hydroxybenzoate anions and one nitrogen atom from a monodentate hexamethylenetetramine (HMTA) ligand. The crystal packing is stabilized through an extensive network of O–H···O, O–H···N, C–H···O, and C–H···N hydrogen bonds, as confirmed by Hirshfeld surface analysis, in which H···H (47.5 %) and H···O/O···H (16.3 %) contacts dominate the intermolecular interactions. The void analysis revealed a low porosity (5.81 %), suggesting a densely packed and mechanically stable lattice. Spectroscopic data corroborate coordination through both carboxylate oxygen and HMTA nitrogen donors, while DFT calculations (B3LYP/LANL2DZ) indicate a large HOMO–LUMO gap (ΔE = 4.28 eV), consistent with high kinetic stability and moderate electrophilicity (ω = 2.99 eV). The molecular electrostatic potential (MEP) map highlights electron-rich carboxylate oxygen atoms as probable electrophilic sites. Molecular docking simulations against DNA gyrase B (PDB: 4URM) and New Delhi metallo-β-lactamase-1 (NDM-1, PDB: 4HL2) revealed strong binding affinities (−8.1 and − 10.2 kcal/mol, respectively), involving multiple hydrogen bonds and π-interactions with key active-site residues. Overall, the combined experimental and theoretical findings confirm the robust structural integrity, electronic stability, and notable antibacterial binding potential of the complex, particularly against β-lactamase-type bacterial enzymes. |
| Anahtar Kelimeler |
| 3-Hydroxybenzoic acid | DFT | Hexamethylenetetramine | Molecular docking | Zinc(II) complexes |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale |
| Dergi Adı | Inorganica Chimica Acta |
| Dergi ISSN | 0020-1693 Wos Dergi Scopus Dergi |
| Dergi Grubu | Q2 |
| Makale Dili | İngilizce |
| Basım Tarihi | 02-2026 |
| Cilt No | 591 |
| Sayı | 1 |
| Doi Numarası | 10.1016/j.ica.2025.123013 |
| Atıf Sayıları |
