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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2017,Vol.33>> Issue(5)>> 927-940     doi: 10.3866/PKU.WHXB201702211         中文摘要
Molecular Dynamics of Dopamine to Transmit through Molecular Channels within D3R
LI Ai-Jing, XIE Wei, WANG Ming, XU Si-Chuan
Key Laboratory of Education Ministry for Medicinal Chemistry of Natural Resource, College of Chemical Science and Technology and Pharmacy, Yunnan University, Kunming 650091, P. R. China
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In this paper, based on the complex protein structure of third dopamine receptor (D3R) with dopamine (DOP), we have studied the trajectories with the free energy changes of D3R for DOP to move along its molecular channels and then probed the molecular dynamics mechanism of DOP transmitting along molecular channels, using molecular dynamics techniques including the potential mean force (PMF) of umbrella samplings from the GROMACS program (version 4.5). Simulation results show that for DOP located in the space region of D3R to act as a neurotransmitter transmitting toward the outside of cell, the free energy change is 134.6 kJ·mol-1 along the functional molecular channel of y+ axis within D3R, and 211.5 kJ·mol-1 along the y-axis towards the intracellular part. Within the structure of D3R, the free energy changes are 65.8, 245.0, 551.4, 172.8 kJ·mol-1 for DOP to transmit along the x+, x-, z+, z-axes, respectively, towards cell bilayer membrane, indicating that DOP leaves more easily along the x+ axis through the gap between TM5 (the fifth transmembrane helix) and TM6 (the sixth transmembrane helix) from the internal structure of D3R. When free DOP molecules are located in the intercellular spaces, once they start moving along the inverse y+ axis direction under constant pressure and temperature, they spontaneously pass through the functional molecular channel to reach the space region of D3R to act as a neurotransmitter, because the free energy change between DOP and D3R along the inverse y+ axis direction is negative (-134.6 kJ·mol-1). Therefore, DOP interacting with D3R can easily play the role of a neurotransmitter. After DOP molecules have performed the actions of a neurotransmitter, they leave the internal structure of D3R along the x+ axis of a protective molecular channel through the gap between TM5 and TM6 to avoid excessive function as transmitter. According to dopamine functional and protective molecular channels, we suggest new pathologies and the finding and development of new drugs for Parkinson's disease and schizophrenia.



Keywords: Dopamine   Dopamine receptor   Molecular channel   Molecular simulation   Parkinson's disease   Schizophrenia  
Received: 2016-10-19 Accepted: 2017-02-21 Publication Date (Web): 2017-02-21
Corresponding Authors: XU Si-Chuan Email: sichuan@ynu.edu.cn

Fund: The project was supported from the National Natural Science Foundation of China (21163024, 21563032).

Cite this article: LI Ai-Jing, XIE Wei, WANG Ming, XU Si-Chuan. Molecular Dynamics of Dopamine to Transmit through Molecular Channels within D3R[J]. Acta Phys. -Chim. Sin., 2017,33 (5): 927-940.    doi: 10.3866/PKU.WHXB201702211

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