| Abstrakt: |
In search of 1,2,4-triazole-based antidiabetic agents, new mixed-ligand chelates of the type, [M(L)(H2O)3] (where M = Co(II), Ni(II), Cu(II) and Zn(II)), were synthesized using 2-(((3-mercapto-5-(pyridin-3-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)-4-nitrophenol (H2L1) ligand and the corresponding metal acetates in 1:1 molar ratio. FTIR, NMR, mass, UV–Vis, elemental analyses, conductivity measurements, ESR, XRD, TGA, SEM, and EDAX studies were used to determine the nature of bonding, coordination characteristics and the stability of compounds. Spectral and physico-analytical studies suggest that the ligand functioned in a binegative tridentate manner with phenolic-O, azomethine-N and thiol-S as the coordinating sites and an octahedral geometry was proposed for the metal complexes. The quantum computational calculations of the synthesized compounds were executed in the ground state using DFT/B3LYP level with 6-311++G as basis set. In vitro alpha-amylase and alpha-glucosidase inhibitory assay revealed moderate to good results for the synthesized compounds and especially the complex 3 against alpha-amylase and complex 4 against alpha-glucosidase were found to be effective inhibitors. Additionally, the compounds were explored for molecular docking studies against the human pancreatic alpha-amylase (PDB id: 1BSI) and alpha-glucosidase (PDB id: 5ZCC). The molecular docking calculations of complex 3 into 1BSI revealed a binding energy of − 8.6 kcal/mol, whereas that of complex 4 against 5ZCC resulted in a binding energy of − 7.4 kcal/mol respectively, both of which exceeds that of the standard Acarbose. New Schiff base ligand and its transition metal chelates were synthesized. Furthermore, the synthesized compounds were examined for in vitro alpha-amylase and alpha-glucosidase inhibitory activity. [ABSTRACT FROM AUTHOR] |
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