Exploring microsolvation of the anesthetic propofol

Physical Chemistry Chemical Physics : PCCP
Iker LeónJosé A Fernández

Abstract

Propofol (2,6-diisopropylphenol) is a broadly used general anesthetic. By combining spectroscopic techniques such as 1- and 2-color REMPI, UV/UV hole burning, infrared ion-dip spectroscopy (IRIDS) obtained under cooled and isolated conditions with high-level ab initio calculations, detailed information on the molecular structure of propofol and on its interactions with water can be obtained. Four isomers are found for the bare propofol, while only three are detected for the monohydrated species and two for propofol·(H(2)O)(2). The isopropyl groups do not completely block the OH solvation site, but reduce considerably the strength of the hydrogen bonds between propofol and water. Such results may explain the high mobility of propofol in the GABA(A) active site, where it cannot form a strong hydrogen bond with the tyrosine residue.

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Citations

Aug 28, 2012·The Journal of Chemical Physics·Iker LeónJosé A Fernández
Apr 27, 2017·Physical Chemistry Chemical Physics : PCCP·Ander CamiruagaJosé A Fernández
Jan 16, 2016·Physical Chemistry Chemical Physics : PCCP·Iciar UriarteEmilio J Cocinero
Apr 5, 2016·Physical Chemistry Chemical Physics : PCCP·Imanol UsabiagaJosé A Fernández
Dec 9, 2014·Physical Chemistry Chemical Physics : PCCP·I LeónJosé A Fernández
Oct 11, 2016·Physical Chemistry Chemical Physics : PCCP·I LeónJ A Fernández
Jun 12, 2018·Chemistry : a European Journal·Iker LeónJosé A Fernández
Apr 5, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Iker LeónJosé A Fernández
Aug 24, 2018·Physical Chemistry Chemical Physics : PCCP·I LeónJ A Fernández
Nov 28, 2012·Physical Chemistry Chemical Physics : PCCP·Iker LeónJosé A Fernández
Jul 22, 2014·Angewandte Chemie·Iker LeónJosé A Fernández
Jul 10, 2014·Physical Chemistry Chemical Physics : PCCP·Iker LeónJosé A Fernández
Apr 21, 2012·Physical Chemistry Chemical Physics : PCCP·Iker LeónJosé A Fernández
Sep 27, 2014·Physical Chemistry Chemical Physics : PCCP·Iker LeónJosé A Fernández
Jun 10, 2019·The Journal of Chemical Physics·Iker León, José A Fernández
Jun 12, 2013·Angewandte Chemie·Iker LeónJosé A Fernández
Sep 25, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Iker LeónJosé A Fernández
Apr 9, 2013·The Journal of Physical Chemistry. a·Iker LeónJosé A Fernández
Jan 8, 2013·Journal of Chemical Theory and Computation·Christoph GrebnerBernd Engels
May 30, 2012·The Journal of Physical Chemistry. a·Iker LeónJosé A Fernández
Oct 26, 2012·The Journal of Physical Chemistry. a·Sander JaeqxAnouk M Rijs
Aug 7, 2012·The Journal of Physical Chemistry. a·Iker LeónJosé A Fernández
Mar 24, 2015·ACS Chemical Neuroscience·Kellie A WollRoderic G Eckenhoff
Apr 1, 2014·The Journal of Physical Chemistry. a·Iker LeónJosé A Fernández
Sep 26, 2013·The Journal of Physical Chemistry. B·Edurne AguadoJosé A Fernández
Oct 9, 2019·The Journal of Physical Chemistry. a·Florian HirschAnouk M Rijs

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