Synergistic Effects of Metals in a Promising RuII¢PtII Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties

RuII-PtII complexes are members of a novel and very interesting class of bioactive molecules of interest as anti-cancer agents, obtained combining a light-absorber chromophore with a cisplatin-like unit. The results of a carefully DFT and TDDFT investigation on a RuII-complex and its conjugate with cisPtCl2-moiety reveal that a successful metals effect makes the assembly promising as multitarget anticancer drug. The inspection of Type I and Type II photoreactions and spin-orbit coupling computations reveal that cis-PtCl2 moiety is able to improve the photophysical properties of the RuII-chromophore, ensuring an efficient 1O2 generation and making the assembly suitable for PDT approach. At the same time, RuII-chromophore promotes a new alternative activation mechanism of PtII ligand via a 3MLCT state, before reaching the biological target. The importance of the supramolecular architecture is herein accurately described opening new interesting perspectives on the use of bimetallic RuII-PtII assemblies in a combined anticancer approac