Affiliation:
1. Department of Chemical and Materials Engineering University of Nevada Reno Reno NV 89557 USA
2. Department of Chemistry University of Nevada Reno Reno NV 89557 USA
Abstract
AbstractDiethylenetriaminepentaacetic acid (DTPA) is a chelating agent whose complex with the Gd3+ ion is used in medical imaging. DTPA is also used in lanthanide‐actinide separation processes. As protonation of the DTPA ligand can facilitate dissociation of the Gd3+ ion from the Gd‐DTPA complex, this work investigates the coordination structures of the aqueous Gd3+ ion and its environment when chelated by DTPA in eight different DTPA protonation states. Both classical and ab initio molecular dynamics (MD) simulations are conducted to model the solvated complexes. Extended X‐ray absorption fine structure (EXAFS) measurements of the Gd3+aqua ion, and the Gd‐DTPA complex at pH 1 and 11, are compared to EXAFS spectra predicted from the MD simulations to verify the accuracy of the MD structures. The findings of this work provide atomic‐level details into the fluctuating Gd‐DTPA complex environment as the DTPA ligand gradually detaches from the Gd3+ ion with increased protonation.
Funder
National Science Foundation
Reference68 articles.
1. Chemistry of MRI Contrast Agents: Current Challenges and New Frontiers
2. U.S. Food & Drug Administration. “FDA Drug Safety Communication: FDA Warns That Gadolinium-Based Contrast Agents (GBCAs) Are Retained in the Body; Requires New Class Warnings” can be found underhttp://www.fda.gov/drugs/drug-safety-and-availability/fda-drug-safety-communication-fda-warns-gadolinium-based-contrast-agents-gbcas-are-retained-body 2017(accessed 30 October 2023).
3. Gadolinium deposition disease: Initial description of a disease that has been around for a while
4. Prediction of Gd(III) complex thermodynamic stability
5. V. C. Pierre M. J. Allen Contrast Agents for MRI: Experimental Methods Royal Society Of Chemistry Cambridge 2017 pp. 40–74.
Cited by
2 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献