Structural and Functional Effect of an Oscillating Electric Field on the Dopamine-D3 Receptor: A Molecular Dynamics Simulation Study.
Dopamine as a neurotransmitter plays a critical role in the functioning of the central nervous system. The structure of D3 receptor as a member of class A G-protein coupled receptors (GPCRs) has been reported. We used MD simulation to investigate the effect of an oscillating electric field, with frequencies in the range 0.6-800 GHz applied along the z-direction, on the dopamine-D3R complex. The simulations showed that at some frequencies, the application of an external oscillating electric field along the z-direction has a considerable effect on the dopamine-D3R. However, there is no enough evidence for prediction of changes in specific frequency, implying that there is no order in changes. Computing the correlation coefficient parameter showed that increasing the field frequency can weaken the interaction between dopamine and D3R and may decrease the Arg128{3.50}-Glu324{6.30} distance. Because of high stability of α helices along the z-direction, applying an oscillating electric field in this direction with an amplitude 10-time higher did not have a considerable effect. However, applying the oscillating field at the frequency of 0.6 GHz along other directions, such as X-Y and Y-Z planes, could change the energy between the dopamine and the D3R, and the number of internal hydrogen bonds of the protein. This can be due to the effect of the direction of the electric field vis-à-vis the ligands orientation and the interaction of the oscillating electric field with the dipole moment of the protein.
School of Nano-Science, Institute for Research in Fundamental Sciences (IPM), Tehran, Iran.
Zohreh
Z
Fallah
School of Nano-Science, Institute for Research in Fundamental Sciences (IPM), Tehran, Iran.|Department of Mathematics, Tarbiat Modarres University, Tehran, Iran.
Yousef
Y
Jamali
Department of Medical Physics and Biomedical Engineering, Faculty of Medicine, Shahid Beheshti University of Medical Sciences, Evin, Tehran, Iran.
Hashem
H
Rafii-Tabar
D018360:Crystallography, X-Ray; D004298:Dopamine / Q000378:metabolism*; D004560:Electricity; D006801:Humans; D008051:Lipid Bilayers / Q000378:metabolism; D056004:Molecular Dynamics Simulation; D010713:Phosphatidylcholines / Q000378:metabolism; D011485:Protein Binding; D011487:Protein Conformation; D050637:Receptors, Dopamine D3 / Q000737:chemistry / Q000378:metabolism*
D008051:Lipid Bilayers; D010713:Phosphatidylcholines; D050637:Receptors, Dopamine D3; C028694:1-palmitoyl-2-oleoylphosphatidylcholine; D004298:Dopamine