Structural, DFT/B3LYP and molecular docking studies of binuclear thiosemicarbazide Copper (II) complexes and their biological investigations

Abstract

Thiosemicarbazide copper (II) complexes; [Cu2(HL1)2(H2O)2Cl2].H2O (1) and [Cu2(HL2)2(H2O)2Cl2].2H2O (2) (where H2L1 = 2‐picolinoyl‐N‐(pyridin‐2‐yl)hydrazine‐1‐carbothioamide and H2L2 = 2‐(2‐(2‐aminothiazol‐4‐yl)acetyl)‐N‐(pyridin‐2‐yl)hydrazine‐1‐carbothioamide) have been synthesized and characterized. Analytical and spectroscopic data revealed that ligands behaves as monobasic tetradentate with octahedral geometry. In addition, the optimized geometry of the ligands and their complexes was approved with the Jaguar 9.1 program in the Schrödinger set using DFT (density functional theory) to predict chemical processes and to estimate the properties of the material made by the hybrid functional density system B3LYP. Furthermore, the thermal degradation curves of complexes were discussed in order to determine the kinetic and thermodynamic parameters by various approaches. Additionally, the antioxidant (using the DPPH and SOD methods) and the antibacterial potency of the compounds were examined. Also, docking study of ligands and their complexes was carried out against Staphylococcus aureus gram +ve, gram ‐ve bacterial strains of Escherichia coli and Candida albicans using the XP glide protocol of Schrödinger suite.