¹⁵N SABRE-SHEATH and NMR/DFT Characterization of Amino-Metronidazole, a Metabolic Product of the Antibiotic and Prospective Hypoxia Contrast Agent Metronidazole

The Journal of Physical Chemistry B, Год журнала: 2025, Номер unknown

Опубликована: Янв. 22, 2025

The antibiotic metronidazole (MNZ) has gained interest as a potential MRI contrast agent for imaging hypoxia. 15N-labeled MNZ can be efficiently hyperpolarized via SABRE-SHEATH (Signal Amplification By Reversible Exchange in SHield Enables Alignment Transfer to Heteronuclei), but the envisioned approach requires that rapidly undergoes structural changes hypoxic environments with significant 15N frequency differences manifested its downstream metabolic products. We have performed NMR studies of anticipated product amino-MNZ (despite stability concerns) accompanied by computational density functional theory (DFT) predict chemical shifts different relevant species. Direct hyperpolarization sparse naturally abundant spins (enhancement up ∼9400 fold), along 1H-decoupled NMR, allowed comparison both 15N3-MNZ and MNZ. results show shift agree DFT predictions. Taken together, it should possible readily distinguish parent from approaches at clinically magnetic fields.

Язык: Английский

Aldoximes Enable Proton-Relayed NMR Hyperpolarisation

Chemical Communications, Год журнала: 2024, Номер 60(72), С. 9761 - 9764

Опубликована: Янв. 1, 2024

NMR signals can be greatly enhanced, or hyperpolarised, by interactions with

Язык: Английский