Thermodynamics analysis of acetaminophen and its metabolites using density functional theory

Abstract

AbstractThe thermodynamics factors of acetaminophen and its metabolites were considered using density functional theory (DFT) at 298.15 K temperature and 1 atm. pressure. The resultant Thermodynamics factors were at that time analyzed and compared to determine the influence of temperature and pressure on the stability of the metabolite and its potential behavior in changed environments. The results display that the internal energy, enthalpy, Gibbs free energy, entropy, heat capacity at constant volume (Cv), and Cp at constant pressure (Cp) all affected by the temperature increases. The internal energy (U) of the most stable molecule increases with the increase in temperature, while the heat capacity (H) decreases with the decrease in pressure. The heat capacity and heat capacity of sulfate (APS) are stable at changed temperatures and pressures. These results will make available valued information on the Thermodynamics behavior of Acetaminophen (AP), Acetaminophen cysteine (APCys), Acetaminophen glucuronide (APGlc), and Acetaminophen sulfate (APS) metabolites which can be used to recognize their behavior in the body and how they are metabolized. Furthermore, the results of this study will be responsible for a better understanding of the thermal stability of these molecules under different conditions and guide the development of new drugs and therapies.