Back to Search
Start Over
Quantum Chemical and Biological Insights into Redox Activity of Metallacarborane Complexes in Cancer Cells.
- Source :
-
Journal of chemical information and modeling [J Chem Inf Model] 2024 Aug 26; Vol. 64 (16), pp. 6521-6541. Date of Electronic Publication: 2024 Aug 14. - Publication Year :
- 2024
-
Abstract
- 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.
- Subjects :
- Humans
Boranes chemistry
Boranes pharmacology
Molecular Dynamics Simulation
Neoplasms drug therapy
Neoplasms metabolism
Neoplasms pathology
Coordination Complexes chemistry
Coordination Complexes pharmacology
Coordination Complexes metabolism
Antineoplastic Agents pharmacology
Antineoplastic Agents chemistry
Antineoplastic Agents metabolism
Oxidation-Reduction
Quantum Theory
Subjects
Details
- Language :
- English
- ISSN :
- 1549-960X
- Volume :
- 64
- Issue :
- 16
- Database :
- MEDLINE
- Journal :
- Journal of chemical information and modeling
- Publication Type :
- Academic Journal
- Accession number :
- 39140958
- Full Text :
- https://doi.org/10.1021/acs.jcim.4c00394