Synthesis, Biological evaluation, Quantum Chemical Calculations, Molecular Docking and Effect of High Energetic Gamma Irradiation on Cu(I, II), Zn(II) and Cd(II) Complexes.

Abstract

Abstract Novel complexes of Cu(I,II), Zn(II) and Cd(II) of thiosemicarbazide ligand (H2LB) have been prepared and characterized. The results confirmed that gamma ray enhanced the stability of irradiated compounds as compared to non-irradiated . XRD patterns proved that increasing the crystallinity of particles in nano range after gamma irradiation. Data obtained indicated that the Cu(I) and Cd(II) ions coordinated to the ligand through the (C=O), N(2)H and (C=S), (neutral tridentate ligand). While, Cu(II) and Zn(II) complexes the ligand behaves as neutral tetradentate and coordination take place via (C=O) and two N(2)H . These studies revealed that, two kinds of stereochemical geometries; Cu(II) and Zn(II) complexes were predicted to be octahedral, Cu(I) and Cd(II) complexes were found to be tetrahedral. The theoretical conformational structure analyses were performed using DFT at B3LYP functional with 6‐31G(++)d,p basis set for ligand and LANL2DZ basis set for complexes. The inhibitory effect on the growth against gram-positive and gram-negative bacteria of prepared complexes have been tested. Results suggested that 1μg/ml and 5µg/ml for Cu(II) and Zn(II) complexes have higher activity than other complexes. The chelation could facilitate the ability to cross the cell membrane of E. coli. Molecular docking investigation proved that; the Zn(II) complex has interesting interactions with active site amino acids of topoisomerase II DNA gyrase enzymes (code: 2XCT).