Quantum chemical and docking studies on the antibacterial properties of some synthesized schiff base metal complexes
Journal of Molecular Structure, cilt.1359, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 1359
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.molstruc.2026.145494
- Dergi Adı: Journal of Molecular Structure
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, INSPEC, Academic Search Ultimate (EBSCO), Engineering Source (EBSCO)
- Anahtar Kelimeler: Schiff base, Ni(II)/Zn(II) complexes, DFT, Molecular docking, Antibacterial activity
- Kırklareli Üniversitesi Adresli: Evet
Özet
In this study, four Schiff base ligands (HL1–HL4) and their Ni(II)/Zn(II) complexes (9–16) were investigated using computational approaches to evaluate their potential antibacterial activities. Density functional theory (DFT) analyzes revealed that metal complexation increases molecular reactivity by reducing the HOMO–LUMO energy gap, indicating an increased propensity for electronic interactions. Molecular docking studies against Escherichia coli(4PRV), Pseudomonas aeruginosa (6J7J), and Staphylococcus aureus (1MWT) revealed that complexes 10, 12, and 14 exhibited the strongest binding affinities, while Complex 14 (−8.4 kcal/mol) showed the highest potency against E. coli. These findings highlight the important role of metal–ligand interactions in enhancing antibacterial properties. The study provides theoretical insight into the design of Schiff base-metal complexes as potential antimicrobial agents, providing a basis for further experimental validation and development of new antibacterial compounds. the combined DFT and docking Analyzes highlight the promise of these complexes for future pharmaceutical applications.