Water exchange of a ProHance MRI contrast agent: isomer-dependent free-energy landscapes and mechanisms.

Rodolphe Pollet, Nisanth N Nair, Dominik Marx

DSM/IRAMIS/SIS2M (CEA-CNRS UMR3299), Commissariat à l'Énergie Atomique, 91191 Gif-sur-Yvette, France. rodolphe.pollet@cea.fr

Inorganic chemistry 2011 Jun 6

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The water-exchange reaction in two diastereoisomers of the clinical magnetic resonance imaging contrast agent [Gd(HP-DO3A)(H(2)O)] (also known as ProHance) has been studied using ab initio simulations. On the basis of the molecular-level details of the mechanism derived from these simulations in aqueous solution, we unravel the underlying difference in the free energies and mechanisms of water exchange in the two diastereoisomers. These findings reveal the crucial role played by hydrogen-bonding dynamics and thus suggest their appropriate control in tailoring improved gadolinium-based constrast agents. © 2011 American Chemical Society

Citation

Rodolphe Pollet, Nisanth N Nair, Dominik Marx. Water exchange of a ProHance MRI contrast agent: isomer-dependent free-energy landscapes and mechanisms. Inorganic chemistry. 2011 Jun 6;50(11):4791-7