Title:

Computational Design of NOTA-Derived 44Sc Chelators for PET Imaging

PET imaging is a highly sensitive and specific way to image various tissues, including cancers. Expanding the variety of radionuclides available for radio medicine offers the potential for improved PET imaging by improving signal resolution, in vivo specificity, and potential for theranostic agents. Because introduction of radioactive material into the body presents inherent risk of radiotoxicity to bone and other sensitive tissue, effective binding of the radiometal is necessary to prevent dissociation of the radiometal, which could accumulate in the body. In this project, derivatives of NOTA, a literature chelator for scandium and similar radiometals, were DFT modelled and geometrically optimized. The optimized structures were assessed by comparison with literature values for interatomic distances and bond angles. Based on these comparisons and computational models of several current metal-chelator complexes, a novel radiometal chelator is proposed.

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