Design, spectral, thermal, DFT studies, antioxidant and molecular docking studies of pyrazole-based schiff base ligand and its metal (II) complexes

Abstract

Metal (II) complexes of Co(II), Ni(II), Cu(II), and Zn(II) with schiff base derived from pyrazole were synthesized and investigated by elemental analysis, magnetic susceptibility, thermogravimetric, IR-spectra, and UV-visible spectroscopy. The Ni (II) and Cu (II) complexes have square planar geometry, while the Co (II) and Zn(II) complex has a distorted trigonal-bipyramidal geometry and octahedral geometry. The kinetic parameters of order of decomposition process, activation energy, and frequency factor were determined using thermogravimetric analysis data. Additionally DFT Studies were performed to investigates the molecular level (Optimization geometry, HOMO, LUMO, Molecular electrostatic potential) understanding of the compounds, the schiff base and metal (II) complexes are screened for antioxidant activity, results shows highest scavenging activity towards Cu(II) complex. Further in addition to this molecular docking studies were performed with protein receptor PDB: 3MNG exhibits highest binding interactions with all the metal (II) complexes.