Pressure reversal of general anaesthetics: A possible mechanism from molecular dynamics simulations

P. Chau (1) , P. Jedlovszky (2, 3) , P.N.M. Hoang (4) , S. Picaud (4)

1 Bioinformatique structurale - Structural Bioinformatics
2 ELTE - Eötvös Loránd University
3 HAS Research Group of Technical Analytical Chemistry
4 UTINAM - Univers, Transport, Interfaces, Nanostructures, Atmosphère et environnement, Molécules (UMR 6213)

In this work, we performed computer simulations of halothane embedded in a fully hydrated dimyristoylphosphatidylcholine (DMPC) membrane. Since the action of general anaesthetics was known to be pressure dependent, we carried out the simulations performed under physiological conditions and also at elevated pressures (i.e., 2 × 10 7 Pa and 4 × 10 7 Pa). The results clearly show that at high pressures the halothane molecules tend to cluster together. Based on these results, we propose a possible mechanism for the pressure reversal of anaesthesia.

Mots clés: High pressure; DMPC; Pressure reversal; Molecular dynamics simulations; Halothane

Domaines: Bio-Informatique, Biologie Systémique [q-bio.QM]

P. Chau, P. Jedlovszky, P.N.M. Hoang, S. Picaud. Pressure reversal of general anaesthetics: A possible mechanism from molecular dynamics simulations. Journal of Molecular Liquids, 2009, 147 (1-2), pp.128 - 134. ⟨10.1016/j.molliq.2008.09.005⟩. ⟨pasteur-01502151⟩