| dc.description.abstract | Fluoxetine is a wide prescribed antidepressant that has been commercially
available for decades; however, the underlying mechanism is still unclear. While its
interaction with serotonin receptors is crucial, the effect comes from the interaction
with the plasma membrane is not negligible. Possessing the properties of an
amphiphilic drug, its complicated activities cannot be simply described by biological
nor mechanical mean alone. The presence of a thermodynamic profile can be used
in couple with clinical researches to shed light on further implications. Yet such a
profile is not available due to the limit in non-invasive methods to explore these
properties. Molecular dynamic simulation is one of the most popular computational
methods that harness the physical model and computing power to calculate these
parameters in silico. In this study, molecular dynamics is used to simulate the
process of fluoxetine partitioning into DOPC bilayer. Gibbs free energy (ΔG),
enthalpy (ΔH), entropy (ΔS) and orientation of fluoxetine in the process is
examined. The result suggests that fluoxetine is favorable in the hydrophobic region
of the lipid tail. This process is spontaneous at low temperature and is going to be
non-spontaneous at a higher temperature. The consistent free energy and
orientation result implies that fluoxetine hydrogen interaction is maximized under
the hydrophobic effect of the surrounding lipid tail.
Keywords: Lipid bilayer, Antidepressant, Molecular Dynamics and Thermodynamics | en_US |
