Synthesis and DFT calculations of metal(II) oxime complexes bearing cysteine as coligand and investigation of their biological evolutions in vitro and in silico.

New complexes with the formula of [ML(Cys)(H₂O)₂] were obtained as a result of the reaction between the oxime ligand [HL: 4-(4-bromophenylaminoisonitrosoacetyl)biphenyl], cysteine (Cys), and the metal(II) salts (Mn, Ni, Co, Zn, Cu). The newly synthesized compounds were characterized using conventional techniques such as molar conductance, magnetic measurements, elemental analysis, infrared spectroscopy, and thermal analysis (TGA/DTA). Based on the conductivity measurements in DMF, it was determined that the complexes were non-electrolytes. The TGA/DTA analysis was performed to examine the thermal stability and degradation behavior of all samples, and results demonstrated that metal oxides or sulfides formed as a result of the decompositions. In conjunction with other data obtained, the elemental analysis confirmed the octahedral coordination of the complexes with deprotonated oxime (O, O-donor) and amino acid (N, S-donor) ligands and two coordinated waters. The compounds' optimized geometries, molecular electrostatic potential diagrams, and frontier molecular orbitals were computed at the DFT/B3LYP level using the 6-311 G(d,p) and LANL2DZ basis sets. The antibacterial and DNA cleavage activities of all synthesized compounds were also screened, and molecular docking simulations were performed. According to the results of molecular docking studies conducted with three different proteins, the best interaction was found to be between HL-1HNJ with a binding energy of -9.5 kcal/mol. The stability of the HL-1HNJ complex was also verified by a molecular dynamics simulation performed for 50 ns.Communicated by Ramaswamy H. Sarma.