Assessing the influence of xanthene dyes on the physical properties of lipid membranes using the molecular dynamics simulation

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Objective: The correct choice of dyes, especially those targeting cell membranes, is a primary task for successful scientific research. In this work, the effect of xanthene dyes, fluorescein, erythrosine, eosin Y and rose bengal, on the physical properties of model lipid membranes was studied using molecular dynamics simulation.

Methods: Molecular dynamics simulation.

Results and discussion: It was found that xanthene dyes increase the area per lipid, the effect increases in the series fluorescein ≈ eosin Y < erythrosine ≤ rose bengal. Calculation of the packing parameter of the phospholipid molecule “tails” shows that fluorescein, erythrosine and eosin Y have a disordering effect on membranes, while rose bengal has practically no effect on this parameter. Evaluation of the change in the dipole potential of the phospholipid membrane in the presence of dyes shows that their ability to reduce this value increases in the series fluorescein ≈ eosin Y ≈ erythrosine < rose bengal.

Conclusions: Comparison of the results of molecular dynamics simulation with electrophysiological data and the results of differential scanning microcalorimetry has revealed a number of discrepancies, the reasons for which are discussed.

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Sobre autores

А. Malykhina

Institute of Cytology, Russian Academy of Sciences

Autor responsável pela correspondência
Email: efimova@incras.ru
Rússia, St. Petersburg

O. Ostroumova

Institute of Cytology, Russian Academy of Sciences

Email: efimova@incras.ru
Rússia, St. Petersburg

S. Efimova

Institute of Cytology, Russian Academy of Sciences

Email: efimova@incras.ru
Rússia, St. Petersburg

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2. Fig. 1. Effect of xanthene dyes on the area per lipid molecule (APL). Differences between compounds were assessed using one-way analysis of variance (ANOVA) followed by Tukey's mean difference comparison with a significance level of p ≤ 0.05.

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3. Fig. 2. Order parameter for the acyl tails of DPPC (SCD) in the absence (control, black line) and presence of fluorescein (red line), erythrosine (blue line), eosin Y (green line) and rose bengal (orange line) at a lipid:dye ratio of 10:1 at 25 °C. Acyl chains at the sn-1 and sn-2 positions are indicated by solid and dotted lines, respectively.

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4. Fig. 3. Visualization of xanthene dye localization in DPPC membrane at a lipid/dye ratio of 10:1. Interacting molecules are highlighted in color: fluorescein — red, erythrosine — blue, eosin Y — green, and rose bengal — orange. Non-interacting dye molecules are shown in gray.

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5. Table 1. Fig. 1

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7. Table 1. Fig. 3

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8. Table 1. Fig. 4

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