Damage to the DPPC Membrane Induced by Shock Waves: Molecular Dynamics Simulations

Wang, Xiao-Feng; Tao, Gang; Wen, Peng; Baoxiang, Ren; Pang, Chengxin; Du, Chang-Xing

doi:10.1021/acs.jpcb.0c06077

Cited by 12 publications

(9 citation statements)

References 26 publications

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“…In the absence of bubbles, we observed slight compression, but the membranes recovered within a short time, and no pore formation was observed in the four membrane models (Figure 1b) when the shock waves passed through. This result is similar to earlier simulations; 16,40 however, it should be noted that the model only considers a small patch of the membrane, not a cell. The bubble plays a role of an amplifier, which can concentrate the energy of shock waves and form a water nanojet (Figure S2).…”

Section: ■ Introductionsupporting

confidence: 90%

Impact of Shock-Induced Cavitation Bubble Collapse on the Damage of Cell Membranes with Different Lipid Peroxidation Levels

Wei

Zhou

et al. 2021

J. Phys. Chem. B

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Although the interaction mechanism between shock waves and cells is critical for advancing the medical applications of shock waves, we still have little understanding about it. This work aims to study the response of diseased cells subjected to lipid peroxidation to the nanojet from shock wave-induced bubble collapse by using the coarse-grained molecular dynamics simulation. Factors considered in the simulations include the shock velocity (u p), movement time of piston (τp), bubble size (R), and peroxidation level of membranes. Here, we mainly focus on the role of peroxidation levels, that is, the degree (%) and the distribution of oxidized lipids in membranes. The results indicate that the shock damage threshold (u p at which the pore in membranes is formed) of peroxidation membranes is less than that of normal membranes and decreases with the peroxidation degree. Importantly, the distribution of oxidized lipids has more effect on the damage threshold than the peroxidation degree. The threshold of membrane with 33% localized oxidized lipids is lower than that of membrane with 50% average oxidized lipids. The results can be explained by the stretching modulus (κs) and bending modulus (κb) of cell membranes. For example, the κb value (4.3 × 10–20 J) of 100% peroxidation membrane is about half of that (8.4 × 10–20 J) of a membrane without peroxidation. A lower modulus means high deformation under the same impact. Further analysis shows that peroxidation introduces a polar hydrophobic group to the tail of phospholipids that increases the hydrophilicity of tails and warps the tail of phospholipids toward the membrane–water interface, resulting in looser accumulation. This can be confirmed by the increased average phospholipid area with peroxidation levels. Indeed, most of the pores formed during the shock can heal. However, the permeation of water molecules across the healing membrane still increased. All these membrane-level information obtained from this study will be useful for improving the biomedical applications of shock waves.

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Section: ■ Introductionsupporting

confidence: 90%

Impact of Shock-Induced Cavitation Bubble Collapse on the Damage of Cell Membranes with Different Lipid Peroxidation Levels

Wei

Zhou

et al. 2021

J. Phys. Chem. B

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“…We increase the shockwave impulse up to 30 mPa.s but similar results are obtained. This indicates that the shockwave alone does not induce significantly structural changes in the membranes, in agreement with previous studies [12,18,20,38,39]. Furthermore, the response of the normal and cancer membranes to the shockwave is similar.…”

Section: Pore Closuresupporting

confidence: 91%

Molecular dynamics simulation of cancer cell membrane perforated by shockwave induced bubble collapse

Linh

Hoang

et al. 2022

The Journal of Chemical Physics

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It has been widely accepted that cancer cells are softer than their normal counterparts. This motivates us to propose a method to deliver efficiently therapeutic agents into cancer cells while normal cells are less affected. The basic ideal is to employ the water jet generated by collapse of bubble under shockwave to perforate pores in the cell membrane. Given a combination of shockwave and bubble parameters, the cancer membrane is more susceptible to bending, stretching and perforating than the normal membrane because bending modulus of the cancer cell membrane is smaller than that of the normal cell membrane. Therefore, therapeutic agent delivery into cancer cells is easier than in normal cells. Adopting two well-studied models of the normal and cancer membranes, we perform shockwave induced bubble collapse molecular dynamics simulations to investigate the difference in response of two membranes over a range of shockwave impulse 15-30 mPa.s and bubble diameter 4-10 nm. The simulation shows that the presence of bubble is essential for generating water jet which is required for perforation, otherwise pores are not formed. Given a set of shockwave impulse and bubble parameters, the pore area in the cancer membrane is always larger than that in the normal membrane. But too strong shockwave and/or too large bubble results in too fast disruption of membranes, and pore areas are similar between two membrane types. The closing time of the pore in the cancer membrane is slower than that in the normal membrane.

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“…The higher the shock speed, the thinner the membrane. This has often been found in pervious works. , As for AQP4, we can infer a slight change in the overall structure from the fluctuation of the RMSD (Figure c). However, the gating CE/SF region shows a significant change and adopts a inhibited conformation.…”

supporting

confidence: 83%

“…(g) The water flux across the AQP4 channel after cavitation nanjet. Here the water flux is reported as the average number of water molecules through the channel per ns using the method of Melo et al (h) Comparison between theoretical (Gravelle model) values and our simulated values of water flux at u p = 1.3 km·s –1 .…”

mentioning

confidence: 99%

A Novel Gating Mechanism of Aquaporin-4 Water Channel Mediated by Blast Shockwaves for Brain Edema

Wei

Zhou

et al. 2022

J. Phys. Chem. Lett.

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As the principal water channel in the brain, aquaporin-4 (AQP4) plays a vital role in brain edema, but its role in blast brain edema is unclear. On the basis of molecular simulations, we reveal the atomically detailed picture of AQP4 in response to blast shockwaves. The results show that the shockwave alone closes the AQP4 channel; however, shock-induced bubble collapse opens it. The jet from bubble collapse forcefully increases the distance between helices and the tilt angles of six helices relative to the membrane vertical direction in a very short time. The average channel size increases about 2.6 times, and the water flux rate is nearly 20 times higher than for normal states. It is responsible for abnormal water transport and a potential cause of acute blast brain edema. Additionally, the open AQP4 channel quickly returns to its normal state, which is in turn helpful for edema absorption. Thus, a novel gating mechanism for AQP4 related to the secondary structure change has been provided, which is different from the previous residue-mediated gating mechanism.

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Damage to the DPPC Membrane Induced by Shock Waves: Molecular Dynamics Simulations

Cited by 12 publications

References 26 publications

Impact of Shock-Induced Cavitation Bubble Collapse on the Damage of Cell Membranes with Different Lipid Peroxidation Levels

Impact of Shock-Induced Cavitation Bubble Collapse on the Damage of Cell Membranes with Different Lipid Peroxidation Levels

Molecular dynamics simulation of cancer cell membrane perforated by shockwave induced bubble collapse

A Novel Gating Mechanism of Aquaporin-4 Water Channel Mediated by Blast Shockwaves for Brain Edema

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