| Titel | Exploring microsolvation of the anesthetic propofol |
| Publication Type | Journal Article |
| Year of Publication | 2012 |
| Authors | Leon I, Cocinero EJ, Millan J, Jaeqx S, Rijs AM, Lesarri A, Castano F, Fernandez JA |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 14 |
| Pagination | 4398-4409 |
| Type of Article | Article |
| ISBN Number | 1463-9076 |
| Accession Number | WOS:000301235200013 |
| Trefwoorden | CLUSTERS, ENERGIES, GATED ION-CHANNEL, GENERAL-ANESTHETICS, MOLECULAR-ORBITAL METHODS, ORGANIC-MOLECULES, PHENOL-WATER, SPECTROSCOPY, STRETCHING VIBRATIONS, UV DOUBLE-RESONANCE |
| 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 center dot(H2O)(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. |
| URL | http://gateway.isiknowledge.com/gateway/Gateway.cgi?&GWVersion=2&SrcAuth=Test&SrcApp=TestApp&DestLinkType=FullRecord&KeyUT=WOS:000301235200013&DestApp=WOS |
| Department | GUTHz |
| Alternate Journal | Phys. Chem. Chem. Phys. |
