Synthesis, DFT calculations and Anti-breast cancer activity of Co(II) and Ru(III) Complexes with Benzoyl Thiourea Derivatives :

Abstract

This study was conducted to prepare complexes of carbonyl thiourea derivatives with Cobalt(II) and Ruthenium(III). The geometries of these complexes were investigated using mass spectrometry, electrostatic spray ionization (ESI), and infrared (IR) spectroscopy, including molar conductivity, magnetic susceptibility, cyclic voltammetry (CV), and thermogravimetric analysis (TGA). The elemental ratios in the complexes were determined using inductively coupled plasma atomic emission spectroscopy (ICP-AES). Co(II) and Ru(III) complexes were prepared in different molar ratios: 1:1 (liquid –metal) and 2:1 (liquid –metal). The ligands were selected as (S,O) bistochondria . The metal is bonded to the ligand via oxygen and sulfur atoms. The geometry of the prepared Co(II) and Ru(III) complexes was octahedral. To support and justify the experimental results, a comprehensive theoretical study was conducted using density functional theory (DFT) with the functional basis set B3LYP\LANL2DZ. The computational study included determining the energies of the boundary molecular orbitals (HOMO and LUMO) and the atomic Molten charges. The structural parameters of the compounds, including bond length, triangular angle, and quadrantal angle, were analyzed and compared with experimental data. The cytotoxicity of the Co(II) and Ru(III) synthesized complexes was evaluated in vitro against human MCF-7 breast cancer cells using the MTT assay. The results showed that the compounds exhibited low cytotoxicity under the experimental conditions.