Evaluation of characterization, biological and computational studies of new Schiff base ligand and some metal (II) complexes

Abstract

A new Schiff base ligand of 2-(((3Z)-1,5-dimethyl-2-phenyl-4-((thiophen-2-ylmethylene)amino)-1,2-dihydro-3H-pyrazol-3-ylidene)amino)pyridin-3-ol is prepared and some metal (II) complexes of Cu(II), Ni(II), Co(II) and Zn(II) were also synthesized. The ligand and its metal complexes were characterized by elemental analysis, molar conductance, UV–Visible, FT-IR, 1H NMR, 13C NMR, EPR, ESI-Mass spectra and thermal analysis (TGA & DTA). The consequences of antimicrobial studies showed that the complexes are more active. The antioxidant and antidiabetic activity of the compounds also give superior results. The experimental and molecular docking studies revealed that the ligand and all the complexes can interact with a human pancreatic α-amylase (PDB: 1HNY) protein and they showed fine docking score value. Theoretical studies like DFT calculations of quantum parameters and geometry optimization are also done for the prepared compounds.