Insight Into the Molecular Dynamic Simulation Studies of Reactive Oxygen Species in Native Skin Membrane

Frontiers in Pharmacology
Dharmendra Kumar YadavMi-Hyun Kim

Abstract

In recent years, the role of reactive oxygen species (ROS) in regulating cancer cell apoptosis, inflammation, cell ischemia, and cell signaling pathways has been well established. The most common sources of intracellular ROS are the mitochondrial electron transport system, NADH oxidase, and cytochrome P450. In this study, we investigated the dynamics and permeability of ROS using molecular dynamics (MD) simulations on native skin-lipid bilayer membranes. Native skin-lipid bilayers are composed of ceramide, cholesterol, and free fatty acid in an almost equal molar ratio (1:1:1). Dynamic distribution studies on ROS, i.e., hydrogen peroxide (H2O2) and O2 (1O2 by analogy), revealed that these species interact with cholesterol as a primary target in lipid peroxidation of the skin-lipid bilayer. Moreover, the permeability of ROS, i.e., H2O2, hydroxyl radicals (HO), hydroperoxy radical (HOO), and O2, along the skin-lipid bilayer was measured using free energy profiles (FEPs). The FEPs showed that in spite of high-energy barriers, ROS traveled through the membrane easily. Breaching the free energy barriers, these ROS permeated into the membrane, inflicting oxidative stress, and causing apoptosis. Collectively, the insight acquired from...Continue Reading

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Citations

Feb 20, 2020·Journal of Biomolecular Structure & Dynamics·Dharmendra Kumar YadavMi-Hyun Kim
Feb 20, 2020·Journal of Biomolecular Structure & Dynamics·Surendra KumarDharmendra K Yadav
Apr 26, 2019·Journal of Molecular Modeling·Satnam Singh
May 1, 2020·Frontiers in Chemistry·Dharmendra Kumar YadavMi-Hyun Kim
Nov 7, 2019·Oxidative Medicine and Cellular Longevity·Angela Privat-MaldonadoSander Bekeschus
May 18, 2021·Biochemistry and Biophysics Reports·Miguel FernándezFernando Ruette

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