Structural Characterization, DFT, Molecular Docking and Cytotoxic Studies of Metal (II) Complexes Derived from Thiosemicarbazide

Abstract

Co(II), Ni(II) and Cu(II) complexes of N and O donor ligand derived from ,5-dinitrosalicylicacid and thiosemicarbazide, the spectroscopy techniques like UV-Visible, FT-IR, NMR, mass spectrometry, p-XRD and SEM analysis were used to structurally characterize the metal complexes. From the analytical and spectral evidence, the square planar and octahedral geometry has been proposed to metal (II) complexes. In addition to this computational density functional theory (DFT) using B3LYP/6-31Gþ(d, p)/Lanl2dz(f) method in the ground state was performed, the calculations were done to confirm the geometry of the complexes and also HOMO-LUMO excitation energies levels were also calculated. Additionally, MTT test was used to perform cytotoxic assays on selected MCF-7 (estrogen receptor-positive human breast cancer cells) and HeLa (human cervical cancer cell line) cell lines. The antibacterial test was performed via the disc plate method against Escherichia coli and Staphylococcus aureus, and was further supported by molecular docking interactions using protein receptor SEC2 (PDB code: 1STE) in Staphylococcus aureus.