Complexes of nickel(II), cobalt(II), copper(II), zinc(II), and manganese(II) are derived from the ligand, (N-(3-methoxyphenyl)-2-[(2E)-3-phenylprop-2-enoyl]hydrazinecarboxamide [MPH] and structurally characterized by various physicochemical and spectral tools such as FTIR, UV-Visible, 1 H NMR, LC-Mass, P-XRD and TGA-DTC. These studies showed that the ligand coordinated to the 3d metal ions in bidentate manner. X-ray diffraction studies indicates that the Ni(II), Cu(II) and Zn(II) complexes are crystalline in nature. Degradation mechanisms, thermodynamic and kinetic parameters of the synthesized metal complexes have been evaluated. The prepared ligand and complexes were evaluated for in-vitro antioxidant DPPH assay, in which metal complexes showed excellent activity. The molecular docking analysis by using human antioxidant enzyme DTT (PDB: 3MNG) have also been evaluated. The ligand and their metal complexes were screened for their antimicrobial activities against different pathogenic bacterial and fungal species.

Metal(II) complexes of cobalt(II) (1), copper(II) (2), nickel(II) (3), and zinc(II) (4) with Schiff base ligand derived from furan-2-carbaldehyde were synthesized and elucidated by IR, electronic, mass, 1 H NMR, and magnetic susceptibility measurements. Using DFT-based optimization of structures, bond length, bond angle, HOMO-LUMO energy gaps, and molecular electrostatic potential maps (MEP) of ligand and complexes 1-3 were theoretically calculated at the B3LYP/LANL2DZ level of theory. HOMO-LUMO energy gap was calculated which allowed the calculation of comparable properties like chemical hardness, chemical inertness, and chemical potential. The Ni(II) and Cu(II) complexes showed potent inhibition against all the bacterial strains. In comparison with antibacterial activity, molecular docking studies were carried out with protein receptor SEC2 (PDB: 1STE) in Staphylococcus aureus.