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Terahertz Spectral Properties of 5-Substituted Uracils

Applications of terahertz time-domain spectroscopy (THz-TDS) in the fields of chemistry and biomedicine have recently received increased attention. Specifically, THz-TDS is particularly effective for the identification of alkaloid molecules, because it can distinguish the vibration types of base mol...

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Detalles Bibliográficos
Autores principales: Li, Kaixuan, Li, Ding, Zhang, Yan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8706476/
https://www.ncbi.nlm.nih.gov/pubmed/34960387
http://dx.doi.org/10.3390/s21248292
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author Li, Kaixuan
Li, Ding
Zhang, Yan
author_facet Li, Kaixuan
Li, Ding
Zhang, Yan
author_sort Li, Kaixuan
collection PubMed
description Applications of terahertz time-domain spectroscopy (THz-TDS) in the fields of chemistry and biomedicine have recently received increased attention. Specifically, THz-TDS is particularly effective for the identification of alkaloid molecules, because it can distinguish the vibration types of base molecules in the THz band and provide a direct characteristic spectrum for the configuration and conformation of biomolecules. However, when THz-TDS technology is used to identify alkaloid molecules, most of them are concentrated in the 0.1–3.0 THz band, limiting the amount of information that can be obtained. In this work, a wide-spectrum THz-TDS system was independently built to explore the absorption spectra of uracil and its 5-substituents in the range of 1.3–6.0 THz. We found that, in the THz band, uracil and its 5-substituents have similar absorption peaks near 4.9 and 3.3 THz, while the 5-substituents have an additional absorption peak in the range of 1.5–2.5 THz. This absorption peak is red-shifted as the relative atomic mass of the 5-substituted atoms increases. Gaussian software was adopted to calculate the absorption spectra of the samples. The simulation conclusions were in good agreement with the experimental results, revealing that the vibration of the base molecule at low frequencies can be attributed to the inter-molecular vibration. This work demonstrates that THz-TDS technology can be used to accurately identify biomolecules with similar molecular structures, reflecting the importance of molecular structure in biological activity.
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spelling pubmed-87064762021-12-25 Terahertz Spectral Properties of 5-Substituted Uracils Li, Kaixuan Li, Ding Zhang, Yan Sensors (Basel) Communication Applications of terahertz time-domain spectroscopy (THz-TDS) in the fields of chemistry and biomedicine have recently received increased attention. Specifically, THz-TDS is particularly effective for the identification of alkaloid molecules, because it can distinguish the vibration types of base molecules in the THz band and provide a direct characteristic spectrum for the configuration and conformation of biomolecules. However, when THz-TDS technology is used to identify alkaloid molecules, most of them are concentrated in the 0.1–3.0 THz band, limiting the amount of information that can be obtained. In this work, a wide-spectrum THz-TDS system was independently built to explore the absorption spectra of uracil and its 5-substituents in the range of 1.3–6.0 THz. We found that, in the THz band, uracil and its 5-substituents have similar absorption peaks near 4.9 and 3.3 THz, while the 5-substituents have an additional absorption peak in the range of 1.5–2.5 THz. This absorption peak is red-shifted as the relative atomic mass of the 5-substituted atoms increases. Gaussian software was adopted to calculate the absorption spectra of the samples. The simulation conclusions were in good agreement with the experimental results, revealing that the vibration of the base molecule at low frequencies can be attributed to the inter-molecular vibration. This work demonstrates that THz-TDS technology can be used to accurately identify biomolecules with similar molecular structures, reflecting the importance of molecular structure in biological activity. MDPI 2021-12-11 /pmc/articles/PMC8706476/ /pubmed/34960387 http://dx.doi.org/10.3390/s21248292 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Communication
Li, Kaixuan
Li, Ding
Zhang, Yan
Terahertz Spectral Properties of 5-Substituted Uracils
title Terahertz Spectral Properties of 5-Substituted Uracils
title_full Terahertz Spectral Properties of 5-Substituted Uracils
title_fullStr Terahertz Spectral Properties of 5-Substituted Uracils
title_full_unstemmed Terahertz Spectral Properties of 5-Substituted Uracils
title_short Terahertz Spectral Properties of 5-Substituted Uracils
title_sort terahertz spectral properties of 5-substituted uracils
topic Communication
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8706476/
https://www.ncbi.nlm.nih.gov/pubmed/34960387
http://dx.doi.org/10.3390/s21248292
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