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Interactions of anesthetics with the membrane-water interfaceAlthough the potency of conventional anesthetics correlates with lipophilicity, an affinity to water also is essential. It was recently found that compounds with very low affinities to water do not produce anesthesia regardless of their lipophilicity. This finding implies that clinical anesthesia might arise because of interactions at molecular sites near the interface of neuronal membranes with the aqueous environment and, therefore, might require increased concentrations of anesthetic molecules at membrane interfaces. As an initial test of this hypothesis, we calculated in molecular dynamics simulations the free energy profiles for the transfer of anesthetic 1,1,2-trifluoroethane and nonanesthetic perfluoroethane across water-membrane and water-hexane interfaces. Consistent with the hypothesis, it was found that trifluoroethane, but not perfluoroethane, exhibits a free energy minimum and, therefore, increased concentrations at both interfaces. The transfer of trifluoroethane from water to the nonpolar hexane or interior of the membrane is accompanied by a considerable, solvent-induced shift in the conformational equilibrium around the C-C bond.
Document ID
20040089469
Acquisition Source
Ames Research Center
Document Type
Reprint (Version printed in journal)
Authors
Pohorille, A.
(University of California San Francisco 94143, United States)
Cieplak, P.
Wilson, M. A.
Date Acquired
August 21, 2013
Publication Date
April 1, 1996
Publication Information
Publication: Chemical physics
Volume: 204
Issue: 3-Feb
ISSN: 0301-0104
Subject Category
Exobiology
Funding Number(s)
CONTRACT_GRANT: NCC2-772
CONTRACT_GRANT: GM47818-01
Distribution Limits
Public
Copyright
Other
Keywords
NASA Center ARC
NASA Discipline Exobiology

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