Synthesis, Diffusion technical in a liquid-liquid, Crystal Structure, Hirshfeld Surface interactions, theoretical studies, Assessment of Antioxidant, Enzyme Inhibitor Properties and Docking simulation of nickel(II) complex tetradentate Schiff base

In the present work, we report the synthesis, characterization, biological studies of the nickel(II) complex NiL derived from N ₂ O ₂ tetradentate Schiff base ligand 2,2'-{(1 E ,1' E )-[1,2-phenylenebis(azanylylidene)]bis(methanylylidene)}bis(5-benzyloxy)phenol L . We used ¹ H, FT-IR, for characterization, and the structure of the complex was determined by single crystal X-Ray crystallography. Hirshfeld surface analysis and two-dimensional fingerprint plots of NiL were calculated to quantify the interatomic interactions present in the crystal. On the other hand, The molecular structure of complex was investigated using DFT calculations at the DFT/B3LYP/6-311g (2d,2p)/LANL2DZ level. The interaction between the complex NiL with related target protein (3WZE) receptor was examined using docking experiments. Additionally, the antioxidant activity of the NiL was evaluated by two antioxidant activity assays (DPPH; ABTS) and the enzyme inhibitory potential of the NiL compound was investigated against key enzymes involved in neurodegenerative (acetylcholinesterase (AChE), the α-Glycosidase inhibitory and GST inhibitory activity.