Environmental effects on the structure of metal ion-DOTA complexes: An ab initio study of radiopharmaceutical metals.

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Quantum mechanical calculations were performed to study the differences between the important radiopharmaceutical metals yttrium (Y) and indium (In) bound by DOTA and modified DOTA molecules. Energies were calculated at the MP2/6-31+G(d)//HF/6-31G(d) levels, using effective core potentials on the Y and In ions. Although the minimum energy structures obtained are similar for both metal ion-DOTA complexes, changes in coordination and local environment significantly affect the geometries and energies of these complexes. Coordination by a single water molecule causes a change in the coordination number and a change in the position of the metal ion in In-DOTA; but, Y-DOTA is hardly ... continued below

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Lau, E Y; Lightstone, F C & Colvin, M E February 10, 2006.

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Quantum mechanical calculations were performed to study the differences between the important radiopharmaceutical metals yttrium (Y) and indium (In) bound by DOTA and modified DOTA molecules. Energies were calculated at the MP2/6-31+G(d)//HF/6-31G(d) levels, using effective core potentials on the Y and In ions. Although the minimum energy structures obtained are similar for both metal ion-DOTA complexes, changes in coordination and local environment significantly affect the geometries and energies of these complexes. Coordination by a single water molecule causes a change in the coordination number and a change in the position of the metal ion in In-DOTA; but, Y-DOTA is hardly affected by water coordination. When one of the DOTA carboxylates is replaced by an amide, the coordination energy for the amide arm shows a large variation between the Y and In ions. Optimizations including water and guandinium moieties to approximate the effects of antibody binding indicate a large energy cost for the DOTA-chelated In to adopt the ideal conformation for antibody binding.

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PDF-file: 26 pages; size: 0.7 Mbytes

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  • Journal Name: Inorganic Chemistry, vol. 45, no. 23, November 13, 2006, pp. 9225-9232

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  • Report No.: UCRL-JRNL-219000
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 899102
  • Archival Resource Key: ark:/67531/metadc889136

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  • February 10, 2006

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  • Sept. 22, 2016, 2:13 a.m.

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  • Nov. 23, 2016, 6:57 p.m.

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Lau, E Y; Lightstone, F C & Colvin, M E. Environmental effects on the structure of metal ion-DOTA complexes: An ab initio study of radiopharmaceutical metals., article, February 10, 2006; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc889136/: accessed September 24, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.