Semi-coordination Cu–O bond on a copper complex featuring O,O-donor ligand as potential antibacterial agent: green synthesis, characterization, DFT, in-silico ADMET profiling and molecular docking studies

The synthesis of 2-((5-methyl-pyridin-2-yl)amino)acetic acid ( MPAA ) and its copper complex ( Cu-MPAA ) has been performed. The new ligand, MPAA , was obtained via a catalyst-free reaction at room temperature by mixing a solution of 2-amino-5-methylpyridine ( AMPy ) with chloroacetic acid (CA) in a short time. The characterization of MPAA has been carried out using NMR and FTIR spectroscopies, while the complex has been characterized using UV–Vis spectroscopy, AAS, FTIR, molar conductivity, TGA–DSC, and magnetic moments. According to the DFT calculation, Cu(II) forms both coordination and semi-coordination bonds through the carboxylate group of MPAA . Antibacterial activity has been performed using the disk diffusion method against Staphylococcus aureus, Escherichia coli, Salmonella typhi, Staphylococcus epidermidis, and Pseudomonas aeruginosa . The Cu-MPAA complex exhibited the highest activity compared to other tested compounds. Furthermore, molecular docking studies provided additional evidence in favor of these findings. Moreover, through in silico studies, the synthesized complex adhered to acceptable predictive ADMET features and drug-likeness rules. Collectively, we believe that this complex could make a significant contribution to the efficient design of metal-derived agents to treat microbial infections.