Theoretical Determination of Influence of the Metallic State of Oxidation toward Cytotoxic Activity: Case of Ruthenium Complexes

Abstract

Ruthenium complexes present two states of oxidation that are Ru(II) and Ru(III). Both are assumed to present cytotoxic activity at ground state. On the purpose of highlighting their differences, DFT, TD-DFT and NBO have been performed at both Wb97xd/Lanl2dz and B3lyp/Lanl2dz levels. NBO program shows that both groups of ruthenium complexes present almost the same charge of Ru atom. Moreover, they display nearly the same structure of valence orbitals of the ruthenium. However, when it comes to compare their frontier orbitals HOMO and LUMO, we notice that the chloride atom has a great influence on their energy. The lack of Chloride atoms reduces the energy of frontier orbitals regardless of the functional. And the more the number of chloride atoms, the higher the energy. Also, RuCl 3

Synthesis and Biological Studies of Novel Aminophosphonates and Their Metal Carbonyl Complexes (Fe, Ru)

“…The geometry of the complete modeled eeAChE protein was compared to the X-ray structure of eeAChE (PDB ID: 1C2O) in order to confirm the methods utilized in this study, and the observed RMSD were less than 1A. Furthermore, optimization was carried out using Gaussian-16 [ 52 ] software with the WB97XD [ 53 ] level of DFT (density functional theory)/LANL2DZ [ 54 ] level of theory to minimize steric clashes in ligand structures. To find the stability of the structure, harmonic vibrational frequency analyses were carried out at the same computational level of theory.…”