15N NMR Signal Amplification by Reversible Exchange of [15N3]Ornidazole Antibiotic

15N NMR Signal Amplification by Reversible Exchange of [15N3]Ornidazole Antibiotic Научная публикация

Журнал

The Journal of Physical Chemistry B
ISSN: 1520-6106

Вых. Данные

Год: 2025, Том: 129, Номер: 44, Страницы: 11548-11556 Страниц : 9 DOI: 10.1021/acs.jpcb.5c05057

Авторы

Yi Anna P. ^1,2 , Chukanov Nikita V. ¹ , Kabir Mohammad S.H. ^3,4 , Trepakova Alexandra I. ¹ , Chekmenev Eduard Y. ^3,4 , Salnikov Oleg G. ¹ , Koptyug Igor V. ¹

Организации

1	International Tomography Center SB RAS, 3A Institutskaya St., Novosibirsk 630090, Russia
2	Novosibirsk State University, 2 Pirogova St., Novosibirsk 630090, Russia
3	Department of Chemistry, Integrative Bio-Sciences (ibio), Karmanos Cancer Institute (KCI)
4	Wayne State University

Hyperpolarization techniques provide a dramatic enhancement of the sensitivity of magnetic resonance spectroscopy and imaging. Signal amplification by reversible exchange in shield enables alignment transfer to heteronuclei (SABRE-SHEATH) is an efficient technique for hyperpolarization of 13C and 15N nuclei in various biologically relevant compounds. Nitroimidazole antibiotics are prone to reduction under anaerobic conditions, making them prospective molecular contrast agents for the visualization of hypoxic tumors. In this work, we systematically studied 15N SABRE-SHEATH hyperpolarization of the ornidazole antibiotic at natural abundance (n.a.) of the 15N isotope and in the isotopically 15N3-labeled form. Optimization of such experimental conditions as polarization transfer magnetic field, temperature, parahydrogen pressure, and flow rate resulted in average 15N polarization levels of 9.3 ± 0.5% for n.a. ornidazole and 5.3 ± 0.2% for [15N3]ornidazole. T1 polarization decay time of 7.4 min was achieved for the 15NO2 group of [15N3]ornidazole at a clinically relevant 1.4 T magnetic field, allowing for the detection of the 15N NMR signal more than 20 min after hyperpolarization. DFT calculations of 15N chemical shifts for ornidazole and plausible intermediates and products of its reduction under hypoxic conditions showed that it should be feasible to discriminate these compounds by using 15N NMR.

Yi A.P. , Chukanov N.V. , Kabir M.S.H. , Trepakova A.I. , Chekmenev E.Y. , Salnikov O.G. , Koptyug I.V.
15N NMR Signal Amplification by Reversible Exchange of [15N3]Ornidazole Antibiotic
The Journal of Physical Chemistry B. 2025. V.129. N44. P.11548-11556. DOI: 10.1021/acs.jpcb.5c05057 WOS OpenAlex

Поступила в редакцию:	21 июл. 2025 г.
Принята к публикации:	17 окт. 2025 г.
Опубликована online:	27 окт. 2025 г.
Опубликована в печати:	6 нояб. 2025 г.

Web of science:	WOS:001601188700001
OpenAlex:	W4415566579

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