Fabrication, structural inspection, stability studies in solution and DFT calculations of some novel complexes drived from 4-(Benzothiazol-2-yliminomethyl)-phenol ligand: Pharmaceutical applications supported by molecular docking approach
Journal of Molecular Structure, cilt.1328, 2025 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 1328
- Basım Tarihi: 2025
- Doi Numarası: 10.1016/j.molstruc.2024.141284
- Dergi Adı: Journal of Molecular Structure
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, INSPEC
- Anahtar Kelimeler: Anti-pathogenic, Cytotoxicity, DFT calculations, Docking approach, DPPH inhibition Salen complexes
- Süleyman Demirel Üniversitesi Adresli: Evet
Özet
A novel category of bioactive Pd (II), Cu (II), and Ni (II) complexes [Pd(C18H16N2O5S)], [(C36H44N6O6S2) Cu] and [Ni(C28H24N6O10S2)] had been prepared based on 4-(Benzothiazol-2-yliminomethyl)-phenol ligand. Molar conductivity, magnetic moment, IR, 1H NMR, UV–Vis, Mass spectra and elemental analysis were used to define the suggested structures. Suitable geometry has been proposed for all compounds based on spectroscopic and analytical data. The material ions within octahedral shape about Cu2+, octahedral geometry for Ni2+ and square planner form around the Pd2+ion. Stoichiometry for the interaction between the HBAB ligand and Pd (II), Cu (II), and Ni (II) ions in solution cofirmed the ratio 1:2 M:L for all the inspected complexes except Pd (II) is 1:1. Morover, stability constant for inspected interaction were determined and found to follow the order: ABHBCu> ABHBNi> ABHBPd complex. Additionally, DFT calculations using the DFT/B3LYP/6–311g (d,p)/LANL2DZ level for the synthesized compounds were conducted in the gas phase. The investigated compounds were tested against different bacterial and fungal strains. ABHBPd complex (20µg/ml) showed pontent antimicrobial activity against the selected strains of bacteria (25.65 ± 0.07 − 43.70 ± 0.12 mm) and fungi (23.10 ± 0.06 − 39.75 ± 0.09) compared to Ofloxacin (28.2 ± 0.12 − 45.9 ± 0.12) as standard drug for bacteria and Fluconazol (24.55. ± 0.08 − 40.85 ± 0.13) as standard drug for fungi. Also all the tested complexes show higher activity against different stains of microbes compared to its corresponding ABHB ligand. Additionally, the compounds' anticancer properties were assessed in vitro and the complexes demonstrated a concentration-dependent effect in reducing the cell viability of the tested cancer cells following the order MCF-7> HepG-2> HCT-116 cancer cell line. Moreover, all compounds' in-vitro antioxidant activity was examined, and the findings demonstrated the Pd(II) complex's highest capacity to scavenge free radicals (IC50 = 21.15 ± 0.09 µg/ml) compared to the standard l-ascorbic acid(IC50= 60.55 ± 0.12 µg/ml). Furthermore, in light of the promising biological activity observed in our in-vitro analyses, including significant antimicrobial and anticancer effects of the synthesized metal chelates, to further validate these findings, molecular docking simulations were conducted.