Quantum Chemical\nand Biological Insights into Redox\nActivity of Metallacarborane Complexes in Cancer Cells

A relationship between the electronic properties of metal\nions\nin metallacarboranes and their ability to modulate mitochondrial oxidase\nactivity and membrane hyperpolarization in cancer cells was demonstrated.\nQuantum chemistry methods, including DFT and molecular dynamics simulations,\nwere used to understand the oxidized and reduced forms of metallacarboranes\nand their intramolecular rotatory behavior. According to the low-spin\nassumption for metal ions, the intramolecular oscillations of cluster\nligands in metallacarboranes are significantly influenced by the type\nof metal and correspond to the cellular uptake of these complexes <i>in vitro</i>. In particular, the low-spin iron compound may\nbe a new xenogeneic booster of redox homeostasis in cancer cells resistant\nto cisplatin, which induces metabolic ’exhaustion’ of\ncancer cells and their death.