Elastic moduli of normal and cancer cell membranes revealed by molecular dynamics simulations

Nguyen, Hoang Linh; Man, Viet Hoang; Li, Mai Suan; Derreumaux, Philippe; Wang, Junmei; Nguyen, Phuong H.

doi:10.1039/d1cp04836h

Cited by 14 publications

(12 citation statements)

References 72 publications

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“…We considered a simple model of dipalmitoylphosphatidylcholine (DPPC) membrane. Although membrane composition is known to affect membrane properties and elasticity 30 PC lipids were chosen because of their upraised level in colon cancer cells compared to normal cells. 31 Due to an inherent limitation of computation power, we could consider HA chains much shorter than those in the a The excited-state relaxation dynamics of a fluorophore (τfast) may be acceptable up to the time scale of one-fifth of the instrument response function.…”

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confidence: 99%

A Mechanoelastic Glimpse on Hyaluronan-Coated Extracellular Vesicles

Paul

Mukherjee

et al. 2022

J. Phys. Chem. Lett.

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Cancer cells secrete extracellular vesicles (EVs) covered with a carbohydrate polymer, hyaluronan (HA), linked to tumor malignancy. Herein, we have unravelled the contour lengths of HA on a single cancer cell-derived EV surface using single-molecule force spectroscopy (SMFS), which divulges the presence of low molecular weight HA (LMW-HA < 200 kDa). We also discovered that these LMW-HA-EVs are significantly more elastic than the normal cell-derived EVs. This intrinsic elasticity of cancer EVs could be directly allied to the LMW-HA abundance and associated labile water network on EV surface as revealed by correlative SMFS, hydration dynamics with fluorescence spectroscopy, and molecular dynamics simulations. This method emerges as a molecular biosensor of the cancer microenvironment.

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confidence: 99%

A Mechanoelastic Glimpse on Hyaluronan-Coated Extracellular Vesicles

Paul

Mukherjee

et al. 2022

J. Phys. Chem. Lett.

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“…However, it should be noted that it cannot be one sheet to adsorb to membrane in a realistic situation, and instead, the C 3 N cluster (comprising several sheets) interacts with the membrane. Probably, the C 3 N cluster will cause the more robust influence to the entire structure of cell membrane in realistic situation, resembling graphene, 63 which may leads to the severe damage of membrane elastic properties 64,65 and tension. Figure 3 presents the binding kinetics of the C 3 N nanosheet in the cover pattern, which exhibits a simpler interaction compared to the insertion pattern.…”

Section: ■ Resultsmentioning

confidence: 99%

Molecular Dynamics Simulation of Nanometer-Sized Carbon Nitride Polyaniline (C₃N) Binding to Small Intestinal Epithelial Cell Membranes

Luo,

Gu,

Liao

et al. 2024

ACS Appl. Nano Mater.

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The interaction between nanomaterials and cell membranes is pivotal as it directly correlates to their cellular penetration and cytotoxicity. Among the diverse nanomaterials, carbon nitride polyaniline (C 3 N) has emerged as a promising candidate. However, the investigation of C 3 N's potential impact on the cell membrane has been largely overlooked. In particular, the abundant glycosphingolipids in realistic human cell membranes are frequently disregarded. In this study, employing a molecular dynamics (MD) simulation approach, we scrutinize the interaction between nanometer-sized C 3 N nanosheet and small intestinal epithelial cell (SIEC) membrane, with a primary focus on the influence of glycosphingolipids. Our MD results elucidate two prevalent binding patterns between C 3 N and the SIEC membrane: insertion and cover patterns. In the insertion pattern, C 3 N vertically permeates the SIEC membrane, eventually becoming embedded within it. Conversely, in the cover pattern, C 3 N lies parallel to the SIEC membrane. Subsequent analysis reveals that these binding patterns are dictated by initial contact. Specifically, if the initial touch occurs at a corner of C 3 N, it will insert into the SIEC membrane, whereas if the initial contact takes place along the longer edge, C 3 N will cover the SIEC membrane. Moreover, our findings demonstrate that the presence of polysaccharide chains impedes the rapid insertion of C 3 N into the SIEC membrane. In comparison, the insertion of C 3 N into a pure POPC membrane occurs significantly faster than that into the SIEC membrane, further underscoring the significance of glycosphingolipids in decelerating the insertion of C 3 N. Free energy calculations also support this finding. Consequently, our study not only unveils the pivotal role of the initial touch in guiding the binding pattern between C 3 N and the SIEC membrane but also confirms the retarding effect of glycosphingolipids on the penetration of C 3 N into the membrane, representing a significant contribution to the understanding of the 2D nanomaterial−cell membrane interaction.

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“…The introduction of phosphatidylserine into one leaflet of the lipid bilayer was shown in numerical simulation experiments to reduce the bilayer’s bending rigidity [ 17 ]. Nguyen et al [ 18 ] carried out molecular dynamics simulation experiments and demonstrated that overexpression of the phosphatidylserine lipids in the outer leaflet could not significantly alter the area per lipid, the membrane thickness, the lipid order parameters, or the elasticity moduli of the cancer membranes. However, a reduction in the cholesterol concentration could lead to clear changes in those quantities, especially decreases in the bending, tilt, and twist moduli [ 18 ].…”

Section: Discussionmentioning

confidence: 99%

The Effects of Intravitreal Administration of Antifungal Drugs on the Structure and Mechanical Properties Peripheral Blood Erythrocyte Surface in Rabbits

Стародубцева

Karachrysafi

Shkliarava

et al. 2022

IJMS

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Background: Fungal infections can pose great threat to sight. Immediate treatment is usually required; antifungal agents are widely accepted and are effective in most cases. The present experimental study aims to investigate the probable effects of intravitreal injection of antifungal agents on the structure and mechanical properties of the surface of peripheral blood erythrocytes. Methods: Nine albino New Zealand white rabbits, aged five months old, were chosen for the experiment. Solutions of micafungin, voriconazole, or balanced salt solution (BSS) were injected into the midvitreous. Animals were divided into two experimental groups and one control group. Blood sampling from an intravenous (IV) line was performed after 10 days from the last IV injection. An atomic force microscope (AFM) was used to study the structural and mechanical properties of cell surfaces. Results: The analysis results showed that the parameters of the cytoskeleton’s spatial organization changed insignificantly with the antifungal drug treatment. Conclusions: Our findings suggest that locally administered antifungal drugs can cause significant changes to the structure and frictional properties of the erythrocyte surface. These effects occur in the long-term period after administration of the drugs and represent a potential possibility for violation of blood supply to tissues, and the further development of negative side effects.

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Elastic moduli of normal and cancer cell membranes revealed by molecular dynamics simulations

Abstract: Recent studies indicate that there are mechanical differences between normal cells and cancer cells. Because the cell membrane takes part in a variety of vital processes, we test the hypothesis...

Cited by 14 publications

References 72 publications

A Mechanoelastic Glimpse on Hyaluronan-Coated Extracellular Vesicles

A Mechanoelastic Glimpse on Hyaluronan-Coated Extracellular Vesicles

Molecular Dynamics Simulation of Nanometer-Sized Carbon Nitride Polyaniline (C₃N) Binding to Small Intestinal Epithelial Cell Membranes

The Effects of Intravitreal Administration of Antifungal Drugs on the Structure and Mechanical Properties Peripheral Blood Erythrocyte Surface in Rabbits

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Elastic moduli of normal and cancer cell membranes revealed by molecular dynamics simulations

Abstract: Recent studies indicate that there are mechanical differences between normal cells and cancer cells. Because the cell membrane takes part in a variety of vital processes, we test the hypothesis...

Cited by 14 publications

References 72 publications

A Mechanoelastic Glimpse on Hyaluronan-Coated Extracellular Vesicles

A Mechanoelastic Glimpse on Hyaluronan-Coated Extracellular Vesicles

Molecular Dynamics Simulation of Nanometer-Sized Carbon Nitride Polyaniline (C3N) Binding to Small Intestinal Epithelial Cell Membranes

The Effects of Intravitreal Administration of Antifungal Drugs on the Structure and Mechanical Properties Peripheral Blood Erythrocyte Surface in Rabbits

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Molecular Dynamics Simulation of Nanometer-Sized Carbon Nitride Polyaniline (C₃N) Binding to Small Intestinal Epithelial Cell Membranes