Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (10): 1947-1956.doi: 10.3866/PKU.WHXB201408271

• BIOPHYSICAL CHEMISTRY • Previous Articles     Next Articles

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

BIAN Fu-Yong1,2, ZHANG Ji-Wei1, WANG Dan1, XU Si-Chuan1   

  1. 1. Key Laboratory of Education Ministry for Medicinal Chemistry of Natural Resource, College of Chemical Science and Technology, Yunnan University, Kunming 650091, P. R. China;
    2. Chuxiong Medical College, Chuxiong 675005, Yunnan Province, P. R. China
  • Received:2014-05-13 Revised:2014-08-25 Published:2014-09-30
  • Contact: XU Si-Chuan
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21163024) and Education Science Foundation of Yunnan Province, China (2013Y529).


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