Instigating the in vitro antidiabetic activity of new tridentate Schiff base ligand appended M(II) complexes: From synthesis, structural characterization, quantum computational calculations to molecular docking, and molecular dynamics simulation studies
Abstract
In search of novel medications that could be effective in preventing and treating diabetes, four new [Co(L)(H2O)3] (2), [Ni(L)(H2O)3] (3), [Cu(L)(H2O)] (4) and [Zn(L)(H2O)] (5) complexes were synthesized from 4‐Chloro‐2‐(((3‐mercapto‐5‐[pyridin‐4‐yl]‐4H‐1,2,4‐triazol‐4‐yl)imino)methyl)phenol ligand (H2L), which is obtained by the condensation of 5‐chlorosalicylaldehyde with 4‐amino‐5‐(pyridin‐4‐yl)‐4H‐1,2,4‐triazole‐3‐thiol in 1:1 ratio. The Fourier‐transform infrared spectroscopy (FTIR), nuclear magnetic resonance (NMR) (1H and 13C), elemental analyses, UV–visible, electron spin resonance (ESR), thermogravimetric analysis (TGA), scanning electron microscopy, energy dispersive X‐ray analysis (EDAX), and X‐ray diffraction (XRD) studies were used to successfully characterize the compounds. The ligand act in a tridentate manner and coordinates to the metal ions through Nazomethine, Ophenolic and Sthiol functionalities. On the premise of their spectral and physico‐analytical data; octahedral geometry for complex 2 and 3, while square planar and tetrahedral geometry for complex 4 and 5 was proposed. Theoretical calculations of the synthesized compounds have been performed by using density functional theory (DFT)/B3LYP method and parameters such as HOMO‐LUMO energy values and MESP were calculated. In vitro examinations against α‐amylase and α‐glucosidase reveal promising results for the compounds. Nickel (II) complex (3) against α‐amylase and zinc (II) complex (5) against…
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