Effect of xenon, an apolar general anaesthetic on the properties of the DPPC bilayer

Rózsa, Zsófia Borbála; Fábián, Balázs; Hantal, György; Szőri, Milán; Jedlovszky, Pál

doi:10.1016/j.molliq.2023.122405

Cited by 3 publications

(3 citation statements)

References 48 publications

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“…On the other hand, the driving force of the preference of apolar non-anesthetics for staying at the boundary of the apolar phase is the enhancement of their Lennard-Jones interaction upon approaching the high-density region of the headgroups. More specifically, as we have shown recently, the preference for the outer position of apolar solutes is resulted from the interplay of their increasing attraction and the decreasing free volume available for them upon going farther away from the middle of the bilayer . However, in view of the lack of an additional dipolar interaction, as in the case of the non-anesthetic molecules, this driving force is certainly weaker than that caused by the larger availability of empty space in the middle of the bilayer.…”

Section: Resultsmentioning

confidence: 79%

“…More specifically, as we have shown recently, the preference for the outer position of apolar solutes is resulted from the interplay of their increasing attraction and the decreasing free volume available for them upon going farther away from the middle of the bilayer. 82 However, in view of the lack of an additional dipolar interaction, as in the case of the non-anesthetic molecules, this driving force is certainly weaker than that caused by the larger availability of empty space in the middle of the bilayer. As a consequence, the preference of the apolar non-anesthetics for the outer position is considerably weaker than for the middle the membrane.…”

Section: Density Profilesmentioning

confidence: 99%

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Understanding the Molecular Mechanism of Anesthesia: Effect of General Anesthetics and Structurally Similar Non-Anesthetics on the Properties of Lipid Membranes

et al. 2023

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General anesthesia can be caused by various, chemically very different molecules, while several other molecules, many of which are structurally rather similar to them, do not exhibit anesthetic effects at all. To understand the origin of this difference and shed some light on the molecular mechanism of general anesthesia, we report here molecular dynamics simulations of the neat dipalmitoylphosphatidylcholine (DPPC) membrane as well as DPPC membranes containing the anesthetics diethyl ether and chloroform and the structurally similar non-anesthetics n-pentane and carbon tetrachloride, respectively. To also account for the pressure reversal of anesthesia, these simulations are performed both at 1 bar and at 600 bar. Our results indicate that all solutes considered prefer to stay both in the middle of the membrane and close to the boundary of the hydrocarbon domain, at the vicinity of the crowded region of the polar headgroups. However, this latter preference is considerably stronger for the (weakly polar) anesthetics than for the (apolar) non-anesthetics. Anesthetics staying in this outer preferred position increase the lateral separation between the lipid molecules, giving rise to a decrease of the lateral density. The lower lateral density leads to an increased mobility of the DPPC molecules, a decreased order of their tails, an increase of the free volume around this outer preferred position, and a decrease of the lateral pressure at the hydrocarbon side of the apolar/polar interface, a change that might well be in a causal relation with the occurrence of the anesthetic effect. All these changes are clearly reverted by the increase of pressure. Furthermore, non-anesthetics occur in this outer preferred position in a considerably smaller concentration and hence either induce such changes in a much weaker form or do not induce them at all.

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Section: Resultsmentioning

confidence: 79%

Section: Density Profilesmentioning

confidence: 99%

Understanding the Molecular Mechanism of Anesthesia: Effect of General Anesthetics and Structurally Similar Non-Anesthetics on the Properties of Lipid Membranes

et al. 2023

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“…The enclosed spherical bilayer composed of 1683 1,2-Dioleoyl-sn-glycero-3phosphocholine (DOPC) molecules in a cubic box pre-equilibrated in the planar bilayer molecular dynamics with a GROMOS87-based force field was solvated with 352,928 water molecules as a starting point [36]. The GROMOS87-based FF model we used has been recently meticulously tested for satisfactory appropriateness in the study of xenon anesthesia in a planar fully hydrated di-palmitoyl-phosphatidyl-choline (DPPC) membrane and has been compared against the CHARMM36 FF model [37]. The bilayer density profiles, lipid tails' order parameters, lateral diffusion coefficients and energy profile of the headgroup barriers have been determined as tolerably similar.…”

Section: Methodsmentioning

confidence: 99%

Studying the Effects of Dissolved Noble Gases and High Hydrostatic Pressure on the Spherical DOPC Bilayer Using Molecular Dynamic Simulations

Pavlyuk,

Yungerman,

Bliznyuk

et al. 2024

Membranes

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Fine-grained molecular dynamics simulations have been conducted to depict lipid objects enclosed in water and interacting with a series of noble gases dissolved in the medium. The simple point-charge (SPC) water system, featuring a boundary composed of 1,2-Dioleoyl-sn-glycero-3-phosphocholine (DOPC) molecules, maintained stability throughout the simulation under standard conditions. This allowed for the accurate modeling of the effects of hydrostatic pressure at an ambient pressure of 25 bar. The chosen pressure references the 240 m depth of seawater: the horizon frequently used by commercial divers, who comprise the primary patient population of the neurological complication of inert gas narcosis and the consequences of high-pressure neurological syndrome. To quantify and validate the neurological effects of noble gases and discriminate them from high hydrostatic pressure, we reduced the dissolved gas molar concentration to 1.5%, three times smaller than what we previously tested for the planar bilayer (3.5%). The nucleation and growth of xenon, argon and neon nanobubbles proved consistent with the data from the planar bilayer simulations. On the other hand, hyperbaric helium induces only a residual distorting effect on the liposome, with no significant condensed gas fraction observed within the hydrophobic core. The bubbles were distributed over a large volume—both in the bulk solvent and in the lipid phase—thereby causing substantial membrane distortion. This finding serves as evidence of the validity of the multisite distortion hypothesis for the neurological effect of inert gases at high pressure.

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Theoretical study of XeFx compounds: Enthalpies of formation

de Souza Silva,

das Chagas Alves Lima

2024

Chemical Physics Letters

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Effect of xenon, an apolar general anaesthetic on the properties of the DPPC bilayer

Cited by 3 publications

References 48 publications

Understanding the Molecular Mechanism of Anesthesia: Effect of General Anesthetics and Structurally Similar Non-Anesthetics on the Properties of Lipid Membranes

Understanding the Molecular Mechanism of Anesthesia: Effect of General Anesthetics and Structurally Similar Non-Anesthetics on the Properties of Lipid Membranes

Studying the Effects of Dissolved Noble Gases and High Hydrostatic Pressure on the Spherical DOPC Bilayer Using Molecular Dynamic Simulations

Theoretical study of XeFx compounds: Enthalpies of formation

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