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Papers of the Week

Papers: 11 Nov 2023 - 17 Nov 2023

2023 Nov 10

Phys Chem Chem Phys


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


Poudel B, Monteith HL, Sammon JP, Whiting JJ, Moorman MW, Vanegas JM, Rempe SB


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 molecular dynamics simulations combined with enhanced sampling 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.