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

Chun-Hung Wang,Subith S Vasu,Anthony C Terracciano,Artёm E Masunov,Mengyu Xu

doi:10.1038/s41598-021-83536-y

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.

Highlights

Fentanyl is a potent synthetic opioid pain reliever with a high bioavailability that can be used as prescription anesthetic
Fentanyl (N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propionanilide)[1] is one kind of synthetic opioid used for pain relief, which has high affinity for μ-opioid receptor and acts as an agonist with higher potency than morphine
The presence of O and N atoms in molecular structures of fentanyl and its analogs open the possibilities for the formation of hydrogen bonds (H-bonds)

Summary

Introduction

Fentanyl is a potent synthetic opioid pain reliever with a high bioavailability that can be used as prescription anesthetic. Several existing methods may be used for fentanyl and other narcotic detection including: ion mobility spectrometry[16,17], electron impact mass s pectrometry[18], microtiter plate enzyme a nalysis[19], radio immunoassays[20], thermal desorption direct analysis in real-time mass spectrometry[21], surface enhanced Raman spectroscopy[22,23], and differential pulse voltammetry[24]. These methods require handling of the substance and/or taking samples of the bodily fluids.

Methods

Results

Conclusion