Exploring microsolvation of the anesthetic propofol

  1. Leon, I. 1
  2. Cocinero, E.J. 1
  3. Millán, J. 3
  4. Jaeqx, S. 4
  5. Rijs, A.M. 45
  6. Lesarri, A. 2
  7. Castaño, F. 1
  8. Fernández, J.A. 1
  1. 1 Universidad del País Vasco/Euskal Herriko Unibertsitatea
    info

    Universidad del País Vasco/Euskal Herriko Unibertsitatea

    Lejona, España

    ROR https://ror.org/000xsnr85

  2. 2 Universidad de Valladolid
    info

    Universidad de Valladolid

    Valladolid, España

    ROR https://ror.org/01fvbaw18

  3. 3 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  4. 4 FOM Institute for Plasma Physics Rijnhuizen, Edisonbaan 14, 3439 MN Nieuwegein, Netherlands
  5. 5 Radboud University Nijmegen
    info

    Radboud University Nijmegen

    Nimega, Holanda

    ROR https://ror.org/016xsfp80

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Journal:
Physical Chemistry Chemical Physics

ISSN: 1463-9076

Year of publication: 2012

Volume: 14

Issue: 13

Pages: 4398-4409

Type: Article

DOI: 10.1039/C2CP23583H PMID: 22358320 SCOPUS: 2-s2.0-84858383949 WoS: WOS:000301235200013 GOOGLE SCHOLAR

More publications in: Physical Chemistry Chemical Physics

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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 2O) 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. © 2012 the Owner Societies.