期刊
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
卷 116, 期 -, 页码 156-164出版社
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2016.03.082
关键词
Targeted radionuclide therapy; Astatine; Density functional theory; Bond enthalpy; In vivo stability
资金
- French National Agency for Research [ANR-2010-BLAN-0807]
- Investissements d'Avenir [ANR-11-EQPX-0004, ANR-11-LABX-0018]
- GENCI-CINES/IDRIS [2015-c2015085117]
The application of At-211 to targeted cancer therapy is currently hindered by the rapid deastatination that occurs in vivo. As the deastatination mechanism is unknown, we tackled this issue from the viewpoint of the intrinsic properties of At-involving chemical bonds. An apparent correlation has been evidenced between in vivo stability of At-211-labeled compounds and the At-R (R = C, B) bond enthalpies obtained from relativistic quantum mechanical calculations. Furthermore, we highlight important differences in the nature of the At-C and At-B bonds of interest, e.g. the opposite signs of the effective astatine charges, which implies different stabilities with respect to the biological medium. Beyond their practical use for rationalizing the labeling protocols used for At-211, the proposed computational approach can readily be used to investigate bioactive molecules labeled with other heavy radionuclides. (C) 2016 Elsevier Masson SAS. All rights reserved.
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