Methoxyphenyl N-sulfamoyloxazolidinone Cu(II) and Co(II) complexes: Synthesis, DFT/B3LYP (B2PLYP) study and molecular docking

Abstract Interactions of methoxyphenyl N-sulfamoyloxazolidinone (SOZ) with Cu(II) and Co(II) ions in ethanol at 25 °C were studied experimentally using UV–Vis spectrophotometry. The data processing with a nonlinear least square fitting allowed the determination of stoichiometries, stability constants of the complexes and species distribution diagrams for each complex against ligand concentration. The solid-state complexes were synthesized and characterized by FT-IR,1 HNMR, thermogravimetric analysis techniques (TGA) and differential scanning calorimetry (DSC) to account for the thermal decomposition of Cu(II) complex. DFT study was performed to obtain insights on SOZ: Cu(II) and/or Co(II) interaction. First, the predicted structural properties of the ligand were compared with the experimental ones obtained from crystallographic data. DFT calculations were performed at B3LYP, B3LYP-D3, B2PLYP and B2PLYP-D3 levels with the same 6–311++G(d,p) basis set and consequently the performance of each exchange functional was tested in the structural properties prediction. Also, global and local chemical reactivity parameters were computed. The most stable metal complexes (1:2) were optimized at B3LYP level in ethanol medium with the CPCM model. Computed FT-IR spectra and TD-DFT results agree with the corresponding experimental data. The interactions were also analyzed and characterized by NBO, MEP and NLO. Finally, a molecular docking was performed to investigate the relative biological activities of the ligand alone and of the metal complexes.