Heteroleptic Metal Complexes of 4-(2-Pyridylazo)resorcinol and 1,10-Phenanthroline: Synthesis, Comprehensive Characterization, Electrochemical and Antioxidant Properties, and Computational Investigations
BIOINORGANIC CHEMISTRY AND APPLICATIONS, cilt.2026, sa.1, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 2026 Sayı: 1
- Basım Tarihi: 2026
- Doi Numarası: 10.1155/bca/6848871
- Dergi Adı: BIOINORGANIC CHEMISTRY AND APPLICATIONS
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Directory of Open Access Journals, Academic Search Ultimate (EBSCO), Middle East & Africa Database (ProQuest), Materials Science & Engineering Collection (ProQuest), Pharma Collection (ProQuest), Technology Collection (ProQuest)
- İstanbul Üniversitesi Adresli: Evet
Özet
New heteroligand metal complexes, [M(phen) (PAR) (OAc)]& centerdot;H2O (M = Mn(II) (1), Cu(II) (3)) and [Co(phen) (PAR) (H2O)]OAc & centerdot;H2O (2), incorporating 4-(2-pyridylazo)resorcinol (PAR) as the primary ligand and 1,10-phenanthroline (phen) as the secondary ligand, were synthesized and comprehensively characterized. Elemental analysis, FT-IR spectroscopy, thermal analysis, magnetic susceptibility measurements, and molar conductivity studies confirmed the proposed compositions and coordination modes of the complexes. Spectroscopic data revealed that PAR coordinates to the metal center in its deprotonated form through the resorcinol oxygen atom and the azo and pyridyl nitrogen atoms, while phen acts as a bidentate N,N-donor ligand. The electrochemical properties of the complexes were investigated by cyclic voltammetry using a glassy carbon electrode in DMF containing 0.1 M TBAP as the supporting electrolyte. All complexes exhibited well-defined redox behavior governed predominantly by diffusion-controlled electrochemical processes. The antioxidant activities of the synthesized complexes were evaluated using 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical-scavenging and cupric ion reducing antioxidant capacity (CUPRAC) assays, revealing notable antioxidant responses in both methods. Density functional theory (DFT) calculations, including HOMO-LUMO and molecular electrostatic potential (MEP) analyses, provided insights into the electronic structures and reactive sites of the complexes. Furthermore, molecular docking studies demonstrated favorable binding affinities toward xanthine oxidase (XO) and Keap1 receptors. The stability of the predicted protein-ligand interactions was further confirmed by 100 ns molecular dynamics simulations, which revealed stable trajectories, compact binding modes, and persistent intermolecular interactions throughout the simulation period.