Quantum Chemical and Biological Insights into Redox Activity of Metallacarborane Complexes in Cancer Cells

A relationship between the electronic properties of metal
ions
in metallacarboranes and their ability to modulate mitochondrial oxidase
activity and membrane hyperpolarization in cancer cells was demonstrated.
Quantum chemistry methods, including DFT and molecular dynamics simulations,
were used to understand the oxidized and reduced forms of metallacarboranes
and their intramolecular rotatory behavior. According to the low-spin
assumption for metal ions, the intramolecular oscillations of cluster
ligands in metallacarboranes are significantly influenced by the type
of metal and correspond to the cellular uptake of these complexes in vitro. In particular, the low-spin iron compound may
be a new xenogeneic booster of redox homeostasis in cancer cells resistant
to cisplatin, which induces metabolic ’exhaustion’ of
cancer cells and their death.