CAJ | 학술논문

多巴胺作为脑组织内一种重要的神经递质在细胞膜内外需要做合适的迁移，发挥其功能。多巴胺在细胞膜中扩散和透过过程的分子动力学涉及到多巴胺分子保护通道的畅通，与精神分裂症等病症有关。本文采用1-棕榈酰-2-油酰-卵磷脂(POPC)双层膜模拟细胞膜，通过分子动力学模拟获得多巴胺分子在细胞膜中和透过细胞膜运动自由能变化，探讨多巴胺在细胞膜中扩散和透过过程的分子动力学。多巴胺分子在POPC磷脂双层膜中间层做扩散运动的自由能变化为10-54 kJ?mol-1(310 K)，显示多巴胺分子在细胞膜中间层很容易横向和纵向扩散，保持多巴胺保护通道的畅通。多巴胺分子不容易透过POPC磷脂双层膜，因为透过过程自由能能垒为117-125 kJ?mol-1(310 K)。因此，人脑组织神经细胞里生产的多巴胺分子可以储藏在生物细胞膜空间。而过量的多巴胺则可以通过保护通道进入磷脂双层膜结构中间，做横向和纵向扩散运动，并且透过细胞膜，避免精神分裂症的发生。生物细胞膜的正常功能对于保持多巴胺保护通道的畅通和避免精神分裂症的出现都是重要的。研究结果与其它实验观察和结果相一致。
다파알작위뇌조직내일충중요적신경체질재세포막내외수요주합괄적천이，발휘기공능。다파알재세포막중확산화투과과정적분자동역학섭급도다파알분자보호통도적창통，여정신분렬증등병증유관。본문채용1-종려선-2-유선-란린지(POPC)쌍층막모의세포막，통과분자동역학모의획득다파알분자재세포막중화투과세포막운동자유능변화，탐토다파알재세포막중확산화투과과정적분자동역학。다파알분자재POPC린지쌍층막중간층주확산운동적자유능변화위10-54 kJ?mol-1(310 K)，현시다파알분자재세포막중간층흔용역횡향화종향확산，보지다파알보호통도적창통。다파알분자불용역투과POPC린지쌍층막，인위투과과정자유능능루위117-125 kJ?mol-1(310 K)。인차，인뇌조직신경세포리생산적다파알분자가이저장재생물세포막공간。이과량적다파알칙가이통과보호통도진입린지쌍층막결구중간，주횡향화종향확산운동，병차투과세포막，피면정신분렬증적발생。생물세포막적정상공능대우보지다파알보호통도적창통화피면정신분렬증적출현도시중요적。연구결과여기타실험관찰화결과상일치。
Dopamine, which is an important neural transmitter in brain tissue, needs to move freely within and through cellmembranes to fulfil its function. The molecular dynamics of dopamine diffusion within and permeation through, cellmembranes 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-3-phosphatedylcholine (POPC) phospholipid bilayer membrane to model the cellmembrane, we obtained the free-energy changes (ΔG) for dopamine diffusion within and permeation through the cellmembrane, using molecular dynamics simulations, and probed the molecular dynamics of dopamine diffusion and permeation. The obtained values ofΔG for dopamine diffusion within the cellmembrane were 10-54 kJ?mol-1 at 310 K, which implies that dopamine diffuses easily horizontal y and vertical y within the cellmembrane to protect smoothing of the protective channel. However, it is not easy for dopamine to permeate through the cellmembrane, becauseΔG 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 cellmembrane, even permeating through the cellmembrane, preventing schizophrenia. It is therefore important for the normal function of a biological cellmembrane to protect smoothing of dopamine molecular protective channels, preventing schizophrenia. These results are in agreement with other experimental observations.