Magnetization Lifetimes Prediction and Measurements Using Long-Lived Spin States in Endogenous Molecules

Magnetization Lifetimes Prediction and Measurements Using Long-Lived Spin States in Endogenous Molecules

Nuclear magnetization storage in biologically-relevant molecules opens new possibilities for the investigation of metabolic pathways, provided the lifetimes of magnetization are sufficiently long. Dissolution-dynamic nuclear polarization-based spin-order enhancement, sustained by long-lived states c...

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Main Authors: F. Teleanu, C. Tuță, A. Cucoanes, S. Vasilca, P. R. Vasos
Format: Article
Language:English
Published: MDPI AG 2020-11-01
Series:Molecules
Subjects:
biomarkers
NMR
long-lived states
amino acids
Online Access:https://www.mdpi.com/1420-3049/25/23/5495
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spelling doaj-40eb4ad694014944b70049c8410fb62e2020-11-27T07:54:06ZengMDPI AGMolecules1420-30492020-11-01255495549510.3390/molecules25235495Magnetization Lifetimes Prediction and Measurements Using Long-Lived Spin States in Endogenous MoleculesF. Teleanu0C. Tuță1A. Cucoanes2S. Vasilca3P. R. Vasos4Extreme Light Infrastructure—Nuclear Physics ELI-NP, “Horia Hulubei” National Institute for Physics and Nuclear Engineering IFIN-HH, 30 Reactorului Street, 077125 Bucharest-Magurele, Romania“Horia Hulubei” National Institute for Physics and Nuclear Engineering IFIN-HH, 30 Reactorului Street, 077125 Bucharest-Magurele, RomaniaExtreme Light Infrastructure—Nuclear Physics ELI-NP, “Horia Hulubei” National Institute for Physics and Nuclear Engineering IFIN-HH, 30 Reactorului Street, 077125 Bucharest-Magurele, RomaniaExtreme Light Infrastructure—Nuclear Physics ELI-NP, “Horia Hulubei” National Institute for Physics and Nuclear Engineering IFIN-HH, 30 Reactorului Street, 077125 Bucharest-Magurele, RomaniaExtreme Light Infrastructure—Nuclear Physics ELI-NP, “Horia Hulubei” National Institute for Physics and Nuclear Engineering IFIN-HH, 30 Reactorului Street, 077125 Bucharest-Magurele, RomaniaNuclear magnetization storage in biologically-relevant molecules opens new possibilities for the investigation of metabolic pathways, provided the lifetimes of magnetization are sufficiently long. Dissolution-dynamic nuclear polarization-based spin-order enhancement, sustained by long-lived states can measure the ratios between concentrations of endogenous molecules on a cellular pathway. These ratios can be used as meters of enzyme function. Biological states featuring intracellular amino-acid concentrations that are depleted or replenished in the course of in-cell or <i>in-vivo</i> tests of drugs or radiation treatments can be revealed. Progressing from already-established long-lived states, we investigated related spin order in the case of amino acids and other metabolites featuring networks of coupled spins counting up to eight nuclei. We detail a new integrated theoretical approach between quantum chemistry simulations, chemical shifts, <i>J</i>-couplings information from databanks, and spin dynamics calculations to deduce <i>a priori</i> magnetization lifetimes in biomarkers. The lifetimes of long-lived states for several amino acids were also measured experimentally in order to ascertain the approach. Experimental values were in fair agreement with the computed ones and prior data in the literature.https://www.mdpi.com/1420-3049/25/23/5495biomarkersNMRlong-lived statesamino acids
collection DOAJ
language English
format Article
sources DOAJ
author F. Teleanu
C. Tuță
A. Cucoanes
S. Vasilca
P. R. Vasos
spellingShingle F. Teleanu
C. Tuță
A. Cucoanes
S. Vasilca
P. R. Vasos
Magnetization Lifetimes Prediction and Measurements Using Long-Lived Spin States in Endogenous Molecules
Molecules
biomarkers
NMR
long-lived states
amino acids
author_facet F. Teleanu
C. Tuță
A. Cucoanes
S. Vasilca
P. R. Vasos
author_sort F. Teleanu
title Magnetization Lifetimes Prediction and Measurements Using Long-Lived Spin States in Endogenous Molecules
title_short Magnetization Lifetimes Prediction and Measurements Using Long-Lived Spin States in Endogenous Molecules
title_full Magnetization Lifetimes Prediction and Measurements Using Long-Lived Spin States in Endogenous Molecules
title_fullStr Magnetization Lifetimes Prediction and Measurements Using Long-Lived Spin States in Endogenous Molecules
title_full_unstemmed Magnetization Lifetimes Prediction and Measurements Using Long-Lived Spin States in Endogenous Molecules
title_sort magnetization lifetimes prediction and measurements using long-lived spin states in endogenous molecules
publisher MDPI AG
series Molecules
issn 1420-3049
publishDate 2020-11-01
description Nuclear magnetization storage in biologically-relevant molecules opens new possibilities for the investigation of metabolic pathways, provided the lifetimes of magnetization are sufficiently long. Dissolution-dynamic nuclear polarization-based spin-order enhancement, sustained by long-lived states can measure the ratios between concentrations of endogenous molecules on a cellular pathway. These ratios can be used as meters of enzyme function. Biological states featuring intracellular amino-acid concentrations that are depleted or replenished in the course of in-cell or <i>in-vivo</i> tests of drugs or radiation treatments can be revealed. Progressing from already-established long-lived states, we investigated related spin order in the case of amino acids and other metabolites featuring networks of coupled spins counting up to eight nuclei. We detail a new integrated theoretical approach between quantum chemistry simulations, chemical shifts, <i>J</i>-couplings information from databanks, and spin dynamics calculations to deduce <i>a priori</i> magnetization lifetimes in biomarkers. The lifetimes of long-lived states for several amino acids were also measured experimentally in order to ascertain the approach. Experimental values were in fair agreement with the computed ones and prior data in the literature.
topic biomarkers
NMR
long-lived states
amino acids
url https://www.mdpi.com/1420-3049/25/23/5495
work_keys_str_mv AT fteleanu magnetizationlifetimespredictionandmeasurementsusinglonglivedspinstatesinendogenousmolecules
AT ctuta magnetizationlifetimespredictionandmeasurementsusinglonglivedspinstatesinendogenousmolecules
AT acucoanes magnetizationlifetimespredictionandmeasurementsusinglonglivedspinstatesinendogenousmolecules
AT svasilca magnetizationlifetimespredictionandmeasurementsusinglonglivedspinstatesinendogenousmolecules
AT prvasos magnetizationlifetimespredictionandmeasurementsusinglonglivedspinstatesinendogenousmolecules
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