Synthesis, structural and theoretical studies, and biological evaluation of a nickel(II) complex derived from N4-tetradentate 1,2,4-triazole-derived ligand as potential anti-Alzheimer's agent.

• A novel nickel(II) complex was synthesized via a template reaction. • The central Ni atom exhibits square planar coordination. • Calculated (DFT) geometry aligns well with experimental (X-ray diffraction) values. • The compound is an excellent candidate for nonlinear optical material. • Molecular docking suggests that the complex has anti-Alzheimer's potential. The title compound, [Ni(C 11 H 14 N 10 O 3)]·2H 2 O, was synthesized through a template reaction involving 1-methyl-1H-1,2,4-triazole-5-carbohydrazide and formaldehyde in the presence of Ni(II) chloride. The ligand is formed through the template binding of two hydrazide-containing fragments with three formaldehyde molecules. Coordinating in a tetradentate manner, the ligand forms three fused chelate rings, and the central Ni atom exhibits square planar coordination. In the crystals, complex molecules interconnect via hydrogen bonds with water molecules, forming chains in the [11ī] crystallographic direction. DFT analysis indicates that the complex molecule demonstrates a noteworthy electron-donating ability and exhibits non-linear optical (NLO) activity. Molecular docking suggests that the title compound has the potential to function as an anti-Alzheimer's agent. [Display omitted] [ABSTRACT FROM AUTHOR]