Theoretical Study of Metal-Ligand Interactions in Lead Complexes with Radiopharmaceutical Interest.

ABSTRACT: The ²⁰³Pb and ²¹²Pb lead radioisotopes are attracting growing interest as they can aid in the development of personalized, targeted radionuclide treatment for advanced and currently untreatable cancers. In the present study, the bonding interactions of Pb²⁺ with twelve macrocyclic ligands, having an octa and nona coordination, were assessed using Density Functional Theory (DFT) calculations. The molecular structures in an aqueous solution were computed utilizing the polarized continuum model. The preference for the twisted square antiprismatic (TSAP) structure was confirmed for ten out of the eleven cyclen-based complexes. The characteristics of the bonding were assessed using a Natural Energy Decomposition Analysis (NEDA). The analysis revealed a strong el

SUBMITTER: Kovacs A 

PROVIDER: S-EPMC11397547 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature