Hyperpolarization of Deuterated Drugs and Metabolites

Phantom IRM Typical 13C multiplet of a hyperpolarized 13CD3 group in DMSO-d6. The lines of the septet deviate from the normal high-temperature intensity distribution 1:3:6:7:6:3:1. The inner line intensities are attenuated compared to the outer lines. The energy-level diagram comprises 27 states. By DNP, states of symmetry A can be overpopulated, while states of symmetry B and E are partly depleted, thus boosting the outer lines in the multiplet.

Phantom IRM Decay of the populations of the three symmetry manifolds A, B and E upon injection into (a) buffer without any protein, (b) buffer with bovine serum albumin (BSA), and (c) buffer with trypsin. The lifetime is longest in the absence of any protein, and shorter in the presence of BSA than in solutions containing trypsin, indicating a stronger affinity leading to a more restrained rotation of the methyl group.
Small molecules such as metabolites or drugs that contain deuterated methyl groups can have weak interactions of with proteins in solution. The lifetimes of long-lived imbalances of spin state populations, which can be generated by dissolution dynamic nuclear polarization (D-DNP), depend on the internal rotation of deuterated methyl groups. Binding of deuterated DMSO-d6 with bovine serum albumin (BSA) or trypsin, causes a marked reduction in the lifetime of the population imbalances.

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