Synergistic Effects of Metals in a Promising RuII−PtII Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties |
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| Authors: | Dr Marta E Alberto Prof Nino Russo Prof?Dr Carlo Adamo |
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| Institution: | 1. Institut de Recherche de Chimie Paris (IRCP), Chimie ParisTech, PSL Research University, CNRS, Paris, France;2. Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, Arcavacata di Rende (CS), Italy;3. Institut Universitaire de France, Paris, France |
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| Abstract: | RuII?PtII complexes are a class of bioactive molecules of interest as anticancer agents that combine a light‐absorbing chromophore with a cisplatin‐like unit. The results of a DFT and TDDFT investigation of a RuII complex and its conjugate with a cis‐PtCl2 moiety reveal that a synergistic effect of the metals makes the assembly a promising multitarget anticancer drug. Inspection of type I and type II photoreactions and spin–orbit coupling computations reveals that the cis‐PtCl2 moiety improves the photophysical properties of the RuII chromophore, ensuring efficient singlet oxygen generation and making the assembly suitable for photodynamic therapy. At the same time, the RuII chromophore promotes a new alternative activation mechanism of the PtII ligand via a triplet metal‐to‐ligand charge transfer (3M LCT) state, before reaching the biological target. The importance of the supramolecular architecture is accurately derived, opening interesting new perspectives on the use of bimetallic RuII?PtII assemblies in a combined anticancer approach. |
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| Keywords: | cancer platinum density functional calculations photophysics ruthenium |
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