Characterization of new Co(II) complexes and photographic monitoring for their toxic impact on breast cancer cells according to simulation study

Abstract

Five new nitrogen-rich ligands (thioanhydrides) were synthesized and fully characterized. Then, their corresponding Co(II) complexes were prepared and also elucidated by analytical and spectral conformational techniques. First of all, the mono-negative tri-dentate mode was proposed with all derivatives towards mono-nuclear central atom. According to ligand field transitions and magnetic susceptibility values, the square-planar as well as octahedral geometries were the forms suggested. The presence of water molecules was investigated thermally. For conformational implementation under optimal conditions, energy minimization was carried out and fundamental data were obtained and studied. In silico investigation was carried out using the MOE docking approach to predict the inhibition activity for the new compounds. The Co(II)–3e complex played an excellent inhibitory role. After that and based on preliminary results, in vitro antitumor screening against MCF-7 cell line was conducted for all Co(II) complexes. The results were consistent with that for standard drug (doxorubicin), and the inhibition feature for the complexes was ranked. Through photographic monitoring, outstanding inhibition activity towards breast cancer spreading was recorded for the Co(II)–3e complex, which coincides well with MOE docking data.