Complexes for radiotherapy and diagnostics
Together with experimentalists we study metal complexes that are meant to be applied in radiotherapy and diagnostics. This type of collaboration between experimental and computational chemistry goes two ways – either we predict the properties of experimental systems and help with the selection process for their synthesis or we explain unexpected behavior and properties of molecules that have been already synthesized.
In 2020, we explained the NMR spectra and thermodynamics of Al(NTA) fluoro- and hydroxocomplexes in collaboration with the group of P. Hermann (Charles University).1 As of now, we are collaborating on other studies that include TACN, cyclen and cyclam based ligands. These ligands have the prospect of being used in diagnostics together with radioactive elements.
Collaboration with the group of M. Polášek (IOCB) on a complexes based on cyclen led to a patent application and soon to be published experimental and theoretical study.2 Notably, the introduced ClickZip technology brings ultra-inert lanthanide-chelates with kinetic inertness up to a million-fold relative to lanthanide DOTA complexes, expanding utility of lanthanide chelates beyond traditional uses.3
References:
1. Hacaperková, E.; Jaroš, A.; Kotek, J.; Notni, J.; Straka, M.; Kubíček, V.; Hermann, P. Al(III)-NTA-Fluoride: A Simple Model System for Al–F Binding with Interesting Thermodynamics. Dalton Trans. 2020, 49 (39), 13726–13736. https://doi.org/10.1039/D0DT02644A
2. Polášek, M.; David, T.; Straka, M.; Jaroš, A. Compounds for Complexation of Rare Earth Elements and/or s-, p-, d- Block Metals, Their Coordination Compounds, Peptide Conjugates, Method of Their Preparation and Use Thereof. WO2023036350A1, March 16, 2023
https://patents.google.com/patent/WO2023036350A1
3. David, T.; Šedinová, M.; Myšková, A.; Kuneš, J.; Maletínská, L.; Pohl, R.; Dračínský, M.; Mertlíková-Kaiserová, H.; Čížek, K.; Klepetářová, B.; Litecká, M.; Kaňa, A.; Sýkora, D.; Jaroš, A.; Straka, M.; Polasek, M. Ultra-inert lanthanide chelates as mass tags for multiplexed bioanalysis. Nat. Commun. 2024, 15, 9836. https://doi.org/10.1038/s41467-024-53867-1