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http://dx.doi.org/10.5012/bkcs.2012.33.12.4084

Substituent Effect on the Structure and Biological Property of 99mTc-Labeled Diphosphonates: Theoretical Studies  

Qiu, Ling (Key Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Key Laboratory of Molecular Nuclear Medicine, Jiangsu Institute of Nuclear Medicine)
Lin, Jian-Guo (Key Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Key Laboratory of Molecular Nuclear Medicine, Jiangsu Institute of Nuclear Medicine)
Gong, Xue-Dong (Institute for Computation in Molecular and Material Science, School of Chemical Engineering, Nanjing University of Science and Technology)
Cheng, Wen (Key Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Key Laboratory of Molecular Nuclear Medicine, Jiangsu Institute of Nuclear Medicine)
Luo, Shi-Neng (Key Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Key Laboratory of Molecular Nuclear Medicine, Jiangsu Institute of Nuclear Medicine)
Publication Information
Bulletin of the Korean Chemical Society / v.33, no.12, 2012 , pp. 4084-4092 More about this Journal
Abstract
Theoretical calculations based on density functional theory (DFT) were performed to study the substituent effect on the geometric and electronic structures as well as the biological behavior of technetium-99m-labeled diphosphonate complexes. Optimized structures of these complexes are surrounded by six ligands in an octahedral environment with three unpaired 4d electrons ($d^3$ state) and the optimized geometry of $^{99m}Tc$-MDP agrees with experimental data. With the increase of electron-donating substituent or tether between phosphate groups, the energy gap between frontier orbitals increases and the probability of non-radiative deactivation via d-d electron transfer decreases. The charge distribution reflects a significant ligand-to-metal electron donation. Based on the calculated geometric and electronic structures and biologic properties of $^{99m}Tc$-diphosphonate complexes, several structure-activity relationships (SARs) were established. These results may be instructive for the design and synthesis of novel $^{99m}Tc$-diphosphonate bone imaging agent and other $^{99m}Tc$-based radiopharmaceuticals.
Keywords
Bone imaging agent; $^{99m}Tc$-diphosphonate; Substituent effect; SAR; DFT;
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