Citation: XIE Wei, XU Ze-Ren, WANG Ming, XU Si-Chuan. Molecular Dynamics Simulation for Levo-Benzedrine to Transmit through Molecular Channels within D₃R[J]. Acta Physico-Chimica Sinica, ;2016, 32(4): 907-920. doi: 10.3866/PKU.WHXB201601141 shu

Molecular Dynamics Simulation for Levo-Benzedrine to Transmit through Molecular Channels within D₃R

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

Corresponding author: XU Si-Chuan,
Received Date: 4 November 2015
Available Online: 14 January 2016
Fund Project: 国家自然科学基金(21163024, 21563032)资助项目 (21163024, 21563032)

Levo-benzedrine (also known as L-benzedrine or RAT) acts in dopamine receptors of the central nerve cell. In a clinical setting, RAT is used to treat a variety of diseases; however, it can also result in physical dependence and addiction. To investigate the pharmacology and addiction mechanism of RAT as a medication, we have obtained the optimized structure of the dopamine Ⅲ receptor (D₃R) complex protein with RAT. On the basis of this structure, by using the method of potential mean force (PMF) with umbrella sampling and the simulated phospholipid bilayer membrane (also known as the POPC bilayer membrane), the molecular dynamics simulation was performed to obtain the trajectories with the changes of free energy on the structure for RAT to move along the molecular channels within D₃R. The change of free energy for RAT to transfer toward the outside of the cell along the functioning molecular channel within D₃R is 91.4 kJ·mol^-1. The change of free energy for RAT to transfer into the POPC bilayer membrane along the protecting molecular channel within D₃R is 117.7 kJ·mol^-1. These results suggest that RAT is more likely to exert its molecular functions and to increase the release of functioning dopamine molecules by transferring along the functioning molecular channel within D₃R, which result in a variety of functional effects by RAT including dependence and addiction. The obtained results show that the pharmacology and addiction mechanism of RAT as a medication are closely related to the molecular dynamics and mechanism for RAT to transfer along molecular channels within dopamine receptors.
- L-Benzedrine,
- D₃R,
- POPC,
- Molecular dynamics simulation,
- Free energy
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Molecular Dynamics Simulation for Levo-Benzedrine to Transmit through Molecular Channels within D3R

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Molecular Dynamics Simulation for Levo-Benzedrine to Transmit through Molecular Channels within D₃R