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Title: Probing the selectivity of Li+ and Na+ cations on noradrenaline at the molecular level

Abstract

Although several mechanisms concerning the biological function of lithium salt, a drug having tranquilizing abilities, have been proposed so far, the key mechanism for its selectivity and subsequent interaction with neurotransmitters has not been established yet. We report ultraviolet (UV) and infrared (IR) spectra under ultra-cold conditions of Li+ and Na+ complexes of noradrenaline (NAd, norepinephrine), a neurotransmitter responsible for the body’s response to stress or danger. A detailed analysis of the IR spectra, aided by quantum chemical calculations, reveals that the Li+-noradrenaline (NAd-Li+) complex forms only the extended structure, while the NAd-Na+ and protonated (NAd-H+) complexes form both the folded and extended structures. This conformational preference of the NAd-Li+ complex is further explained from considering specific conformational distributions in solution. Our results clearly discern the unique structural motifs that Li+ adopt when interacting with NAd when compared with other abundant cations in the human body (Na+) and can form the basis towards a molecular level understanding of the selectivity of Li+ in biological systems.

Authors:
 [1];  [2]; ORCiD logo [3];  [2]
  1. TOKYO INSTITUTE OF TECH
  2. Tokyo Institute of Technology
  3. BATTELLE (PACIFIC NW LAB)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1543448
Report Number(s):
PNNL-SA-133714
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Faraday Discussions
Additional Journal Information:
Journal Volume: 217
Country of Publication:
United States
Language:
English

Citation Formats

Ishiuchi, Shunichi, Wako, Hiromichi, Xantheas, Sotiris S., and Fujii, Masaaki. Probing the selectivity of Li+ and Na+ cations on noradrenaline at the molecular level. United States: N. p., 2019. Web. doi:10.1039/C8FD00186C.
Ishiuchi, Shunichi, Wako, Hiromichi, Xantheas, Sotiris S., & Fujii, Masaaki. Probing the selectivity of Li+ and Na+ cations on noradrenaline at the molecular level. United States. doi:10.1039/C8FD00186C.
Ishiuchi, Shunichi, Wako, Hiromichi, Xantheas, Sotiris S., and Fujii, Masaaki. Mon . "Probing the selectivity of Li+ and Na+ cations on noradrenaline at the molecular level". United States. doi:10.1039/C8FD00186C.
@article{osti_1543448,
title = {Probing the selectivity of Li+ and Na+ cations on noradrenaline at the molecular level},
author = {Ishiuchi, Shunichi and Wako, Hiromichi and Xantheas, Sotiris S. and Fujii, Masaaki},
abstractNote = {Although several mechanisms concerning the biological function of lithium salt, a drug having tranquilizing abilities, have been proposed so far, the key mechanism for its selectivity and subsequent interaction with neurotransmitters has not been established yet. We report ultraviolet (UV) and infrared (IR) spectra under ultra-cold conditions of Li+ and Na+ complexes of noradrenaline (NAd, norepinephrine), a neurotransmitter responsible for the body’s response to stress or danger. A detailed analysis of the IR spectra, aided by quantum chemical calculations, reveals that the Li+-noradrenaline (NAd-Li+) complex forms only the extended structure, while the NAd-Na+ and protonated (NAd-H+) complexes form both the folded and extended structures. This conformational preference of the NAd-Li+ complex is further explained from considering specific conformational distributions in solution. Our results clearly discern the unique structural motifs that Li+ adopt when interacting with NAd when compared with other abundant cations in the human body (Na+) and can form the basis towards a molecular level understanding of the selectivity of Li+ in biological systems.},
doi = {10.1039/C8FD00186C},
journal = {Faraday Discussions},
number = ,
volume = 217,
place = {United States},
year = {2019},
month = {7}
}