NanoScience Technology Center, University of Central Florida, 12424 Research Parkway, Orlando, FL, 32826, USA.
Department of Mechanical and Aerospace Engineering, University of Central Florida, 4000 Central Florida Blvd, Orlando, FL, 32816, USA.
Sci Rep. 2021 Feb 18;11(1):4062. doi: 10.1038/s41598-021-83536-y.
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.
芬太尼是一种强效的合成阿片类止痛药，具有很高的生物利用度，可用作处方麻醉剂。通过非接触方法快速识别芬太尼家族中的已知和新兴阿片类物质有助于识别这些物质，并能迅速提供医疗救助。我们应用 PBEh-3c 方法来识别固体芬太尼及其选定的类似物中 0.01 到 3 太赫兹的振动正则模式。每个芬太尼类似物的分子结构和氢键以及分散相互作用的独特排列显著改变了晶体堆积，随后在太赫兹光谱中得到反映。此外，对一系列立体异构体的太赫兹光谱研究表明，分子结构的微小变化会导致明显不同的晶体堆积，并显著改变太赫兹光谱。我们讨论了比传统芬太尼效力更高的合成阿片类药物的光谱特征，如噢芬太尼和舒芬太尼，并发现了芬太尼类似物的太赫兹光谱模式。
