Synthesis, spectral characterization, antioxidant and antidiabetic activities of transition metal complexes of 4-aminoantipyrine: experimental and theoretical studies
Journal of Molecular Structure, cilt.1339, 2025 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 1339
- Basım Tarihi: 2025
- Doi Numarası: 10.1016/j.molstruc.2025.142224
- Dergi Adı: Journal of Molecular Structure
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Compendex, INSPEC
- Anahtar Kelimeler: 4-aminoantipyrine, 5-Arylfuran-2-carbaldehydes, ADME/T, DFT simulation, Molecular docking, Ortho-phenylenediamine, Schiff base, Transition metal complexes
- Süleyman Demirel Üniversitesi Adresli: Evet
Özet
A novel series of chelates with considered transition metals such as manganese (II), iron (II) cobalt (II), nickel (II), copper (II) and zinc (II) have been synthesized from the schiff base ligands. The newly synthesized 4-aminoantipyrine ligands (HL1 and HL2) and their metal complexes (1–12) were characterized by UV–visible, FT-IR, 1H-NMR, 13C-NMR and mass spectrum analyses. Then these compounds (HL1, HL2 and 1–12) were examined for antioxidant and antidiabetic activities. The binding potential of the synthesized compounds to human alpha amylase was explored through docking study. The activities of ligands and their metal complexes against antidiabetic alpha amylase (PDB ID: 4GQR) were compared with theoretical calculations. Then, the ADME/T properties of most active synthesized compounds were also examined to interpret and correlate the experimental results. Geometry optimization, global reactivity parameters, frontier molecular orbital, natural bond orbital and molecular electrostatic potential analyses of all the synthesized compounds were performed at DFT/B3LYP/6–31 G (d,p) theory level.