J.R. Trudell, E Bertaccini British Journal of Anaesthesia

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Presentation transcript:

Molecular modelling of specific and non-specific anaesthetic interactions J.R. Trudell, E Bertaccini British Journal of Anaesthesia Volume 89, Issue 1, Pages 32-40 (July 2002) DOI: 10.1093/bja/aef157 Copyright © 2002 British Journal of Anaesthesia Terms and Conditions

Fig 1 Side-view of two di-α-helical peptides that dimerize to form a four-α-helix bundle. The α-helical backbones are shown, along with space-filling renditions of methionine 38 (at ends), tryptophan 15 (in centre) and a halothane molecule in darker grey. British Journal of Anaesthesia 2002 89, 32-40DOI: (10.1093/bja/aef157) Copyright © 2002 British Journal of Anaesthesia Terms and Conditions

Fig 2 A snapshot of the simulation system: a gramicidin channel in fully hydrated DMPC membrane with 10 halothane molecules at their initial positions. For clarity, DMPC lipid chains are not shown. The phosphorus atoms in the lipid head groups are marked with black spheres. British Journal of Anaesthesia 2002 89, 32-40DOI: (10.1093/bja/aef157) Copyright © 2002 British Journal of Anaesthesia Terms and Conditions

Fig 3 (a) The crystal structure of the acetylcholine-binding protein (top) and a model of the transmembrane domain of the GABA alpha 1 receptor (bottom) viewed from the extracellular side of the membrane. (b) The two structures are juxtaposed by rotation of +90 degrees and –90 degrees, respectively. The test of the model at the bottom was to try to move the crystal structure of the ligand-binding domain onto the transmembrane domain and observe how well the model fits the crystal structure. (c) The crystal structure was moved vertically until in van der Waals contact with the model as shown by the horizontal lines that mark the lipid bilayer region of the transmembrane domain. The image in (c) is rendered in space-filling (van der Waals) volume. A site of anaesthetic insertion is labelled ‘interface’. It can be seen that the fit of the model, which was based on the crystal structure of the bacterial mechanosensitive channel (1msl), with the crystal structure of the acetylcholine binding protein is very good. British Journal of Anaesthesia 2002 89, 32-40DOI: (10.1093/bja/aef157) Copyright © 2002 British Journal of Anaesthesia Terms and Conditions