Integrated experimental and theoretical investigations on Zn(II), Co(II), and Ni(II) chelates: Preparation, structural insights, DFT simulation, and biological assessment

Novel znic (II), cobalt (II), and nickel (II) series chelates were synthesized; the divalent ions reacted with the synthesized ligand N-(benzothiazol-2-yl)-3-(2-(2-hydroxy-3-methoxybenzylidene) hydrazineyl)-3-oxopropanamide (H 3 L). Some experimental and theoretical investigations were applied to interpret the structures of ligand and its chelates; hence, some available spectroscopic and microscopic approaches, in addition to elemental and magnetic measurements, were introduced. The practical interpretation clarifies the fabrication of metal complexes with different intrinsic and extrinsic characteristics of the ligand. Also, thermal studies through thermogravimetric and differential thermal analyses (TGA/DTA) procedures were theoretically confirmed via Horowitz-Metzger and Coats-Redfern output parameters. The molecular structures of all prepared compounds were computationally simulated via density functional theory using the generalized gradient approximation with the revised Perdew-Burke-Ernzerh of function (DFT/GGA/RPBE) to evaluate some quantum parameters. Moreover, Co(II) chelate reflected the behavior of semiconductor after statistic calculation of band gap energies for ligand and its metal chelates, besides the preservation of metal complexes to the electronic dislocation and molecular stiffness than free ligand by evaluation of Urbach energy for all compounds. As well, all structures were subjected to anti-bacterial, anti-fungal, DNA binding, antioxidant, and 3-[4,5-dimethylthiazol-2-yl]-2,5 diphenyl tetrazolium bromide (MTT) cytotoxicity tests to anticipate the biological functions of the produced molecules. Finally, the molecular docking was estimated to confirm the DNA binding behavior, which mirrors that [Co(H 2 L)(H 2 O) 2 ].2H 2 O has the best binding profile.