title: A spectroscopic approach to the solvation of anesthetics in jets: propofol(H2O)n, n = 4-6.
abstract: Propofol is a widely used nonvolatile anesthetic that exerts its action by docking to GABAA receptors. The docking process is a competition between solvation of the anesthetic by the extracellular medium and the stabilization inside the active site, and therefore a deep knowledge of the process requires of a good understanding of the solvation process. In this work we create propofol-water complexes containing up to six water molecules using supersonic expansions. We determine their structure by means of a number of mass-resolved laser-based excitation spectroscopic techniques, namely two-color REMPI, UV/UV, and IR/UV double resonance techniques, combined with computational chemistry. The results clearly show that water tends to self-aggregate, interacting with the hydrophilic side of propofol. Furthermore, a transition from planar to three-dimensional structures is observed in propofol(H2O)6. Comparison with structural data from similar systems such as phenol-water and pure water clusters follows.
authors.affiliation: Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco-UPV/EHU , Barrio de Sarriena, s/n, 48940, Leioa, Spain.
authors.forename: Iker
authors.initials: I
authors.lastname: León
authors.forename: Emilio J
authors.initials: EJ
authors.lastname: Cocinero
authors.forename: Alberto
authors.initials: A
authors.lastname: Lesarri
authors.forename: Fernando
authors.initials: F
authors.lastname: Castaño
authors.forename: José A
authors.initials: JA
authors.lastname: Fernández
mesh_terms: D018686:Anesthetics, Intravenous / Q000737:chemistry; D003198:Computer Simulation; D007536:Isomerism; D015394:Molecular Structure; D015742:Propofol / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet; D013057:Spectrum Analysis
chemical_list: D018686:Anesthetics, Intravenous; D012996:Solutions; D015742:Propofol