Thermodynamics of Decorporol Complexes with Sr²⁺ and Ca²⁺ IonsA Combined Isothermal Titration Calorimetry and DFT Study.

ABSTRACT: Nuclear incidents release hazardous ⁹⁰Sr, posing risks to health. Seeking chelating agents capable of removing ⁹⁰Sr is critical for nuclear safety and development. In our work, the main goal was to develop a substantial yet straightforward method to support the design of viable, in vivo stable chelating agents for radiostrontium. To investigate, we implemented the highly accurate density functional theory (DFT)-based r²SCAN-3c composite method and isothermal titration calorimetry (ITC). Our methods were validated through the characterization of calcium (Ca²⁺) and strontium (Sr²⁺) chelation by ethylenediaminetetraacetic acid (EDTA). The chosen DFT model was able to approximate the literature value (ΔΔG _DFT of 15.4 kJ/m

SUBMITTER: Horvath T 

PROVIDER: S-EPMC12311645 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature