Accurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs

Abstract Fentanyl is a potent synthetic opioid pain reliever with a high bioavailability that can be used as prescription anesthetic. Rapid identification via non-contact methods of both known and emerging opioid substances in the fentanyl family help identify the substances and enable rapid medical...

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Autores principales:	Chun-Hung Wang, Anthony C. Terracciano, Artёm E. Masunov, Mengyu Xu, Subith S. Vasu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/615c8ce09ad640b898133d488964c396
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spelling	oai:doaj.org-article:615c8ce09ad640b898133d488964c3962021-12-02T10:54:30ZAccurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs10.1038/s41598-021-83536-y2045-2322https://doaj.org/article/615c8ce09ad640b898133d488964c3962021-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-83536-yhttps://doaj.org/toc/2045-2322Abstract Fentanyl is a potent synthetic opioid pain reliever with a high bioavailability that can be used as prescription anesthetic. Rapid identification via non-contact methods of both known and emerging opioid substances in the fentanyl family help identify the substances and enable rapid medical attention. We apply PBEh-3c method to identify vibrational normal modes from 0.01 to 3 THz in solid fentanyl and its selected analogs. The molecular structure of each fentanyl analog and unique arrangement of H-bonds and dispersion interactions significantly change crystal packing and is subsequently reflected in the THz spectrum. Further, the study of THz spectra of a series of stereoisomers shows that small changes in molecular structure results in distinct crystal packing and significantly alters THz spectra as well. We discuss spectral features of synthetic opioids with higher potency than conventional fentanyl such as ohmefentanyl and sufentanil and discover the pattern of THz spectra of fentanyl analogs.Chun-Hung WangAnthony C. TerraccianoArtёm E. MasunovMengyu XuSubith S. VasuNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Chun-Hung Wang Anthony C. Terracciano Artёm E. Masunov Mengyu Xu Subith S. Vasu Accurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs
description	Abstract Fentanyl is a potent synthetic opioid pain reliever with a high bioavailability that can be used as prescription anesthetic. Rapid identification via non-contact methods of both known and emerging opioid substances in the fentanyl family help identify the substances and enable rapid medical attention. We apply PBEh-3c method to identify vibrational normal modes from 0.01 to 3 THz in solid fentanyl and its selected analogs. The molecular structure of each fentanyl analog and unique arrangement of H-bonds and dispersion interactions significantly change crystal packing and is subsequently reflected in the THz spectrum. Further, the study of THz spectra of a series of stereoisomers shows that small changes in molecular structure results in distinct crystal packing and significantly alters THz spectra as well. We discuss spectral features of synthetic opioids with higher potency than conventional fentanyl such as ohmefentanyl and sufentanil and discover the pattern of THz spectra of fentanyl analogs.
format	article
author	Chun-Hung Wang Anthony C. Terracciano Artёm E. Masunov Mengyu Xu Subith S. Vasu
author_facet	Chun-Hung Wang Anthony C. Terracciano Artёm E. Masunov Mengyu Xu Subith S. Vasu
author_sort	Chun-Hung Wang
title	Accurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs
title_short	Accurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs
title_full	Accurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs
title_fullStr	Accurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs
title_full_unstemmed	Accurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs
title_sort	accurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/615c8ce09ad640b898133d488964c396
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Accurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs

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