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

Autor: Wang CH; NanoScience Technology Center, University of Central Florida, 12424 Research Parkway, Orlando, FL, 32826, USA., Terracciano AC; Department of Mechanical and Aerospace Engineering, University of Central Florida, 4000 Central Florida Blvd, Orlando, FL, 32816, USA.; Center for Advanced Turbomachinery and Energy Research, University of Central Florida, 4000 Central Florida Blvd, Orlando, FL, 32816, USA., Masunov AE; NanoScience Technology Center, University of Central Florida, 12424 Research Parkway, Orlando, FL, 32826, USA. amasunov@ucf.edu.; South Ural State University, Lenin Pr. 76, Chelyabinsk, Russia, 454080. amasunov@ucf.edu.; National Research Nuclear University MEPhI, Kashirskoye Shosse 31, Moscow, Russia, 115409. amasunov@ucf.edu., Xu M; Center for Advanced Turbomachinery and Energy Research, University of Central Florida, 4000 Central Florida Blvd, Orlando, FL, 32816, USA.; Department of Statistics and Data Science, University of Central Florida, 4000 Central Florida Blvd, Orlando, FL, 32816, USA., Vasu SS; Department of Mechanical and Aerospace Engineering, University of Central Florida, 4000 Central Florida Blvd, Orlando, FL, 32816, USA.; Center for Advanced Turbomachinery and Energy Research, University of Central Florida, 4000 Central Florida Blvd, Orlando, FL, 32816, USA.
Jazyk: angličtina
Zdroj: Scientific reports [Sci Rep] 2021 Feb 18; Vol. 11 (1), pp. 4062. Date of Electronic Publication: 2021 Feb 18.
DOI: 10.1038/s41598-021-83536-y
Abstrakt: 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.
Databáze: MEDLINE
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