Computational studies of the electronic, conductivities, and spectroscopic properties of hydrolysed Ru(II) anticancer complexes.
The mechanism of activation of metal-based anticancer agents was reported to be through hydrolysis. In this study, computational method was used to gain insight to the correlation between the chemistry of the hydrolysis and the anticancer activities of selected Ru(II)-based complexes. Interestingly, we observed that the mechanism of activation by hydrolysis and their consequential anticancer activities is associated with favourable thermodynamic changes, higher hyperpolarizability (β), lower band-gap and higher first-order net current. The Fermi contact (FC) and spin dipole (SD) are found to be the two most significant Ramsey terms that determine the spin-spin couplings (J(HZ)) of most of the existing bonds in the complexes. Many of the computed properties give insights into the change in the chemistry of the complexes due to hydrolysis. Besides strong correlations of the computed properties to the anticancer activities of the complexes, using the quantum theory of atoms in a molecule (QTAIM) to analyse the spectroscopic properties shows a stronger correlation between the spectroscopic properties of Ru atom to the reported anticancer activities than the sum over of the spectroscopic properties of all atoms in the complexes.
['Adeniyi|Adebayo A|AA|', 'Ajibade|Peter A|PA|']
D000970:Antineoplastic Agents D056831:Coordination Complexes D004553:Electric Conductivity D004583:Electrons D006868:Hydrolysis D060328:Magnetic Phenomena D009682:Magnetic Resonance Spectroscopy D008958:Models, Molecular D008968:Molecular Conformation D011789:Quantum Theory D012428:Ruthenium D013055:Spectrophotometry, Infrared D013816:Thermodynamics D014732:Vibration
Spectroscopic properties Ru(II) Anticancer Hyperpolarizabilities Magnetizability Non-linear optical properties