Design, theoretical study, druggability, pharmacokinetics and properties evolution of a new organo-bromocadmate compound as prospective anticancer agent

This study covers the synthesis and physico-chemical properties by experimental single-crystal X-ray diffraction, infrared absorption and optical absorption and comparison with theoretical calculations of a new organo-bromocadmate (II) [H 3 NCH 2 (C 5 H 4 NH)] 2 CdBr 6 ·2H 2 O. In addition, the Quantum chemical techniques such as density functional theory (DFT) have become a powerful tool in the investigation of the molecular structure and vibrational spectrum and are finding increasing use in application related to biological systems. The optimized molecular structure and the vibrational spectra were calculated thanks to the DFT method resorting to the B3LYP function with the LanL2DZ basis set. Both the experimental and theoretical vibrational data confirms the presence of functional groups in the title compound. Subsequently, the TD-DFT approach was applied to assign the electronic transitions observed in the UV-visible spectrum measured experimentally. The obtained results have been showed that the correlation between experimental and theoretical data is in a good agreement. Besides, the thermal analysis studies were performed, but no phase transition was found in the temperature range between 25 and 600°C. Biological activity analysis suggests that the complex bound several anticancer receptors (TNF-α, COX-2, VEGF...) with high affinities, which together with molecular interactions, druggability and pharmacokinetics satisfactory explain the anticancer potential of the compound.