Energetics of high temperature degradation of fentanyl into primary and secondary products.

Autor:	Poudel B; Materials Science Graduate Program, The University of Vermont, Burlington, VT, USA., Monteith HL; Biological and Chemical Sensors, Sandia National Laboratories, Albuquerque, NM, USA., Sammon JP; Biological and Chemical Sensors, Sandia National Laboratories, Albuquerque, NM, USA., Whiting JJ; Biological and Chemical Sensors, Sandia National Laboratories, Albuquerque, NM, USA., Moorman MW; Biological and Chemical Sensors, Sandia National Laboratories, Albuquerque, NM, USA., Vanegas JM; Department of Physics, The University of Vermont, Burlington, VT, USA. vanegasj@oregonstate.edu., Rempe SB; Center for Integrated Nanotechnologies, Sandia National Laboratories, Albuquerque, NM, USA. slrempe@sandia.gov.
Jazyk:	angličtina
Zdroj:	Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2023 Nov 22; Vol. 25 (45), pp. 30880-30886. Date of Electronic Publication: 2023 Nov 22.
DOI:	10.1039/d3cp03068g
Abstrakt:	Fentanyl is a synthetic opioid used for managing chronic pain. Due to its higher potency (50-100×) than morphine, fentanyl is also an abused drug. A sensor that could detect illicit fentanyl by identifying its thermally degraded fragments would be helpful to law enforcement. While experimental studies have probed the thermal degradation of fentanyl, little theoretical work has been done to understand the mechanism. Here, we studied the thermal degradation pathways of fentanyl using extensive ab initio molecular dynamics simulations combined with enhanced sampling via multiple-walker metadynamics. We calculated the free energy profile for each bond suggested earlier as a potential degradation point to map the thermodynamic driving forces. We also estimated the forward attempt rate of each bond degradation reaction to gain information about degradation kinetics.
Databáze:	MEDLINE
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