Isoflurane does not aggregate inside POPC bilayers at high pressure: Implications for pressure reversal of general anaesthesia

[Display omitted] •Molecular dynamics simulations are carried out on isoflurane embedded in POPC membranes.•Isoflurane does not aggregate inside the POPC membrane at raised pressures.•A possible mechanism of pressure reversal of anaesthesia is discussed. We placed isoflurane, a general anaesthetic,...

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Bibliographic Details
Published in:Chemical physics letters 2015-10, Vol.638, p.116-121
Main Authors: Wieteska, J.R., Welche, P.R.L., Tu, K.-M., ElGamacy, Mohammad, Csanyi, G., Payne, M.C., Chau, P.-L.
Format: Article
Language:English
Subjects:
Life Sciences
Quantitative Methods
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Summary:[Display omitted] •Molecular dynamics simulations are carried out on isoflurane embedded in POPC membranes.•Isoflurane does not aggregate inside the POPC membrane at raised pressures.•A possible mechanism of pressure reversal of anaesthesia is discussed. We placed isoflurane, a general anaesthetic, inside palmitoyloleoylphosphatidylcholine (POPC) bilayers at clinical concentration, and performed molecular dynamics simulations at atmospheric and raised pressures, using two different thermodynamic ensembles. We also performed a simulation of this system with isoflurane at ten times the clinical concentration. We found that isoflurane did not aggregate inside POPC membranes at 20MPa, nor at 40MPa. The implications of these findings for pressure reversal is discussed, in light of the high-pressure neurological syndrome.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2015.07.065