Investigation of new schiff base transition metal (II) complexes theoretical, antidiabetic and molecular docking studies

Abstract

A new Schiff base ligand, 2-((Z)-(4-((furan-2-ylmethylene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-ylidene)amino)pyridine-3-ol have been synthesized by the condensation of 4-((furan-2-ylmethylene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one with 2-amino-3-hydroxypyridine. Its divalent metal 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, UV-Visible, FT-IR, 1H NMR, 13C NMR, EPR, ESI-Mass spectra and thermal analysis (TGA & DTA). The consequences of antidiabetic studies showed that the complexes are potentially more active. 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 promising docking score value. The DFT calculations of quantum parameters and geometry optimization of ligand and complexes are done.