Molecular dynamics simulations of mechanical stress on oxidized membranes

Oliveira, Maria C.; Yusupov, Maksudbek; Bogaerts, Annemie; Cordeiro, Rodrigo M.

doi:10.1016/j.bpc.2019.106266

Cited by 9 publications

(13 citation statements)

References 61 publications

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“…In the lipid bilayer region, water can also disrupt the local electrostatic interactions and lead to the formation of pores in the lipid membrane. This can occur due to the reorientation of hydrophilic lipid headgroups toward the center of the bilayer and the formation of inverted micelles. , …”

Section: Natural Components Of the Sc Are Compounds That Regulate The...mentioning

confidence: 99%

“…This can occur due to the reorientation of hydrophilic lipid headgroups toward the center of the bilayer and the formation of inverted micelles. 158,159 Additionally, varying the water content of the SC can potentially alter the degree of ionization of fatty acids, which are commonly assumed to exist in a nonionized form. 159 NMF results published by Pham et al confirmed that the final segments of the keratin structure, on which glycine and serine residues are located, are fluidized in the presence of urea.…”

Section: Natural Components Of the Sc Are Compounds That Regulate The...mentioning

confidence: 99%

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Natural Ingredients of Transdermal Drug Delivery Systems as Permeation Enhancers of Active Substances through the Stratum Corneum

et al. 2023

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In recent years, significant progress has been made in transdermal drug delivery systems, but there is still a search for enhancers that can improve the absorption of active substances through the stratum corneum. Although permeation enhancers have been described in the scientific literature, the use of naturally occurring substances in this role is still of particular interest, because they can offer a high level of safety of use, with a low risk of skin irritation, and high efficiency. In addition, these ingredients are biodegradable, easily available, and widely accepted by consumers due to the growing trust in natural compounds. This article provides information on the role of naturally derived compounds in transdermal drug delivery systems that help them penetrate the skin. The work focuses on the components found in the stratum corneum such as sterols, ceramides, oleic acid, and urea. Penetration enhancers found in nature, mainly in plants, such as terpenes, polysaccharides, and fatty acids have also been described. The mechanism of action of permeation enhancers in the stratum corneum is discussed, and information on the methods of assessing their penetration efficiency is provided. Our review mainly covers original papers from 2017 to 2022, supplemented with review papers, and then older publications used to supplement or verify the data. The use of natural penetration enhancers has been shown to increase the transport of active ingredients through the stratum corneum and can compete with synthetic counterparts.

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Section: Natural Components Of the Sc Are Compounds That Regulate The...mentioning

confidence: 99%

Section: Natural Components Of the Sc Are Compounds That Regulate The...mentioning

confidence: 99%

Natural Ingredients of Transdermal Drug Delivery Systems as Permeation Enhancers of Active Substances through the Stratum Corneum

et al. 2023

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“…Among them, bilayer phospholipids are the primary components of eukaryotic membranes; they are structured with hydrophobic tails and hydrophilic head groups, allowing them to form a double layer of lipid molecules [ 70 ]. The integrity of membranes can be disrupted by various factors, including intracellular metabolic changes or extracellular stimuli like CAP interactions [ 48 , 50 , 71 , 72 , 73 , 74 , 75 , 76 ], specific drugs [ 77 , 78 ], and radiation [ 79 ]. These disruptions can result in damage to cellular functions and metabolism.…”

Section: Non-reactive MD Simulations Of Lipid Membranesmentioning

confidence: 99%

“…A thinner membrane is more permeable to water, and different states of the membrane, such as the liquid-disordered state, liquid-ordered state, and gel state, are characterized based on their thickness [ 133 ]. Oxidation of phospholipid tails by (CAP-generated) RONS, which occurs due to increased exposure of the lipid tails, leads to a decrease in membrane thickness and an increase in water permeability [ 72 , 86 , 134 ]. Another parameter associated with membrane permeability is the average surface area per lipid.…”

Section: Non-reactive MD Simulations Of Lipid Membranesmentioning

confidence: 99%

Effects of Nitro-Oxidative Stress on Biomolecules: Part 1—Non-Reactive Molecular Dynamics Simulations

Ghasemitarei,

Ghorbi,

Yusupov

et al. 2023

Biomolecules

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Plasma medicine, or the biomedical application of cold atmospheric plasma (CAP), is an expanding field within plasma research. CAP has demonstrated remarkable versatility in diverse biological applications, including cancer treatment, wound healing, microorganism inactivation, and skin disease therapy. However, the precise mechanisms underlying the effects of CAP remain incompletely understood. The therapeutic effects of CAP are largely attributed to the generation of reactive oxygen and nitrogen species (RONS), which play a crucial role in the biological responses induced by CAP. Specifically, RONS produced during CAP treatment have the ability to chemically modify cell membranes and membrane proteins, causing nitro-oxidative stress, thereby leading to changes in membrane permeability and disruption of cellular processes. To gain atomic-level insights into these interactions, non-reactive molecular dynamics (MD) simulations have emerged as a valuable tool. These simulations facilitate the examination of larger-scale system dynamics, including protein-protein and protein-membrane interactions. In this comprehensive review, we focus on the applications of non-reactive MD simulations in studying the effects of CAP on cellular components and interactions at the atomic level, providing a detailed overview of the potential of CAP in medicine. We also review the results of other MD studies that are not related to plasma medicine but explore the effects of nitro-oxidative stress on cellular components and are therefore important for a broader understanding of the underlying processes.

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“…Various studies have investigated how lipid content and cholesterol concentration affect the mechanical and structural properties of lipid bilayers [6][7][8][9][10][11][12] . These studies have highlighted the significant impact of molecular composition on membrane properties, like for example area compressibility [6][7][8][9]11 , but also the effect on processes like mechanoporation [9][10][11][12] , interdigitation 8,10 , and bilayer thinning 7,12 in non-equilibrium states. The high dependence of bilayer properties on lipid composition emphasizes the necessity for an accurate and specific molecular model that captures the unique composition of the axolemma.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics study of stiffness and rupture of axonal membranes

Majdolhosseini,

Kleiven,

Villa

2024

Preprint

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Diffuse axon injury (DAI) accounts for approximately half of traumatic brain injuries, yet its underlying mechanism remains unclear. Different theories exist about the mechanism of DAI, among which, one hypothesis states that membrane poration of the axons initiates DAI. To investigate the hypothesis, molecular models of axonal membranes, incorporating 25 different lipids distributed asymmetrically in the leaflets, were developed using molecular dynamics simulations and a coarse-grain description. Employing a bottom-top approach, these models were coupled with a finite element model representing the axon at the cell level. Different concentrations of proteins were embedded inside the model to represent the node-of-Ranvier and unmyelinated axonal membrane. The bilayers were investigated in equilibration and under deformation to characterize the structural and mechanical properties of the membranes and comparisons were made with other subcellular parts, particularly myelin. Results indicate that pore formation in the node-of-Ranvier occurs at a lower rupture strain compared to other axolemma models, whereas myelin poration exhibits the highest rupture strains among the investigated models. The observed rupture strain for the node-of-Ranvier aligns with experimental studies, indicating a threshold for injury at axonal strains exceeding 10-13% depending on the strain rate. This study enhances our understanding of DAI at a multi-scale level by revealing the mechanical properties of axonal membranes under both biological conditions and during injury.

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Molecular dynamics simulations of mechanical stress on oxidized membranes

Cited by 9 publications

References 61 publications

Natural Ingredients of Transdermal Drug Delivery Systems as Permeation Enhancers of Active Substances through the Stratum Corneum

Natural Ingredients of Transdermal Drug Delivery Systems as Permeation Enhancers of Active Substances through the Stratum Corneum

Effects of Nitro-Oxidative Stress on Biomolecules: Part 1—Non-Reactive Molecular Dynamics Simulations

Molecular dynamics study of stiffness and rupture of axonal membranes

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