Synthèses, caractérisations et évaluation des activités biologiques de nouveaux complexes bases de Schiff : Etudes expérimentales et comparaisons théoriques par Docking moléculaire et DFT.

Abstract

For the design of new therapeutic agents, we synthesized a series of Schiff-base compounds through a condensation reaction between 5-hydroxybenzaldehyde and 2-methoxybenzylamine, leading to the formation of the ligand, which was then coordinated with nickel and copper metal ions, giving rise to two new Schiff-base complexes. Structural elucidation of these compounds was carried out using spectroscopic techniques such as UV-Vis, IR, and mass spectrometry. The ligand, obtained as single crystals, was characterized by XRD and 1H/13C NMR spectroscopy. A theoretical study using DFT was conducted with the B3LYP/6-31G(d,p) computational method, providing structural, thermodynamic, and optical properties of the three studied compounds (HL, NiII(L)₂, and CuII(L)₂). An in-silico study was also performed on the active sites of target enzymes using molecular docking to predict possible interactions with the synthesized compounds, followed by an ADMET study to determine their pharmacokinetic parameters and bioavailability. Finally, an in vitro biological investigation was carried out on the studied compounds to determine their antioxidant, anti-urease, and anti-Alzheimer activity.