甲基多巴透过POPC磷脂双层膜过程的分子动力学模拟

doi:10.3866/PKU.WHXB201408271

Abstract

Abstract:

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-3- phosphate 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.

Key words: Methyldopa, Hypertension, Cell membrane, POPC, Molecular simulation, Molecular dynamics

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BIAN Fu-Yong, ZHANG Ji-Wei, WANG Dan, XU Si-Chuan. Molecular Dynamics Simulation of the Permeation of Methyldopa through POPC Phospholipid Bilayer Membrane[J]. Acta Phys. -Chim. Sin. 2014, 30(10), 1947-1956. doi: 10.3866/PKU.WHXB201408271

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Molecular Dynamics Simulation of the Permeation of Methyldopa through POPC Phospholipid Bilayer Membrane

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