Dopamine, which is an important neural transmitter in brain tissue, needs to move freely within and through cell membranes to fulfill its function. The molecular dynamics of dopamine diffusion within and permeation through, cell membranes are involved in smoothing dopamine molecular protective channels, associated with schizophrenia and Parkinson′ s disease. In the present work, using a 1-palmitoyl-2-oleoyl-glycero-3phosphatedylcholine (POPC) phospholipid bilayer membrane to model the cell membrane, we obtained the freeenergy changes (ΔG) for dopamine diffusion within and permeation through the cell membrane, using molecular dynamics simulations, and probed the molecular dynamics of dopamine diffusion and permeation. The obtained values of ΔG for dopamine diffusion within the cell membrane were 10-54 kJ•mol -1 at 310 K, which implies that dopamine diffuses easily horizontally and vertically within the cell membrane to protect smoothing of the protective channel. However, it is not easy for dopamine to permeate through the cell membrane, because ΔG for this process was 117-125 kJ•mol -1 (310 K). Superfluous dopamine passes through the dopamine molecular protective channel and enters the middle region of the phospholipid bilayer membrane, and then diffuses easily along the horizontal and vertical orientations within the cell membrane, even permeating through the cell membrane, preventing
The molecular dynamics mechanism for methyldopa permeation through the phospholipid bilayer membrane has been studied by molecular dynamics simulation. The phospholipid bilayer membrane used in the work was one type of lecithin phospholipid bilayer membrane called the 1-palmitoyl-2-oleoyl-glycero-3phosphate dylcholine (POPC) bilayer membrane, and the molecular dynamics simulation was performed with the Gromacs program. The free energy barrier for methyldopa to permeate through the POPC bilayer membrane was 99.9 kJ•mol -1 (310 K) from the molecular dynamics simulation, suggesting that methyldopa is capable of permeating through the cell membrane. The free energy barrier for methyldopa to diffuse through the POPC bilayer membrane was 16.9-27.7 kJ•mol -1 (310 K), which indicates that it is easy for methyldopa to diffuse through the cell membrane. Therefore, the results of the free energy barrier give information of the mechanism for methyldopa to metabolize in the human body. Furthermore, the results help to understand the mechanism for methyldopa in treating hypertension disease, and have significance for developing new drugs to control hypertension.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.