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

Yadav, Dharmendra Kumar; Kumar, Surendra; Choi, Eun‐Ha; Sharma, Praveen; Misra, Sanjeev; Kim, Mi‐Hyun

doi:10.3389/fphar.2018.00644

Cited by 29 publications

(24 citation statements)

References 84 publications

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“…disulfide bond Cys32-Cys35). In other words, ASK1 is in its free form to propagate p38-mediated apoptosis 48,[51][52][53][54][55][56][57][58][59] .…”

Section: Discussionmentioning

confidence: 99%

Cold atmospheric plasma generated reactive species aided inhibitory effects on human melanoma cells: an in vitro and in silico study

Yadav

Adhikari

Kumar

et al. 2020

Sci Rep

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Malignant melanoma is considered to be a heterogeneous disease that arises from altered genes and transformed melanocytes. In this study, special softjet cold atmospheric plasma was used to treat three different human melanoma cells using air and N 2 gases to check the anti-melanoma activity. The physical effects by plasma revealed an increase in the temperature with the gradual reduction in pH at 60 sec, 180 sec and 300 sec air and N 2 plasma treatment. Cellular toxicity revealed a decreased in cell survival (~50% cell survival using air gas and <~60% cell survival using N 2 gas at 60 sec plasma treatment in G-361 cells). Gene analysis by q-PCR revealed that 3 min and 5 min air and N 2 plasma treatment activated apoptotic pathways by triggering apoptotic genes in all three melanoma cell lines. The apoptosis was confirmed by DAPI staining and its related pathways were further explored according to protein-protein docking, and their probable activation mechanism was revealed. The pathways highlighted that activation of apoptosis which leads to cellular cascades and hence stimulation ASK1 (docking method) revealed that softjet plasma can be an effective modality for human melanoma treatment.

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“…disulfide bond Cys32-Cys35). In other words, ASK1 is in its free form to propagate p38-mediated apoptosis 48,[51][52][53][54][55][56][57][58][59] .…”

Section: Discussionmentioning

confidence: 99%

Cold atmospheric plasma generated reactive species aided inhibitory effects on human melanoma cells: an in vitro and in silico study

Yadav

Adhikari

Kumar

et al. 2020

Sci Rep

Self Cite

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“…Excess HO 2 • / • O 2 − disproportionate spontaneously or is enzymatically reduced forming H 2 O 2 , ultimately yielding again • OH radicals through Fenton or Haber-Weiss reactions, potentially leading to the initiation of the chain oxidation of (poly-) unsaturated phospholipids [178]. In the skin, plasma-derived H 2 O 2 and O 2 have been named the main ROS responsible for cholesterol oxidation [231]. It is possible that the propagation of the reaction continues within the plasma membrane, as O 2 concentrates close to the lipid tails inside the lipid bilayer where it can oxidize other lipids [189, 231].…”

Section: Cellular Membranes As a Link Between Plasma Chemistry Andmentioning

confidence: 99%

“…In the skin, plasma-derived H 2 O 2 and O 2 have been named the main ROS responsible for cholesterol oxidation [231]. It is possible that the propagation of the reaction continues within the plasma membrane, as O 2 concentrates close to the lipid tails inside the lipid bilayer where it can oxidize other lipids [189, 231]. Interestingly, 1 O 2 can also oxidize cholesterol to produce 5 α -OOH, the most damaging hydroperoxide product due to its ability to accumulate and to migrate from the production point to more sensitive sites where iron-mediated cytotoxicity can be induced [224].…”

Section: Cellular Membranes As a Link Between Plasma Chemistry Andmentioning

confidence: 99%

ROS from Physical Plasmas: Redox Chemistry for Biomedical Therapy

Privat-Maldonado

Schmidt

Lin

et al. 2019

Oxidative Medicine and Cellular Longevity

203

217

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Physical plasmas generate unique mixes of reactive oxygen and nitrogen species (RONS or ROS). Only a bit more than a decade ago, these plasmas, operating at body temperature, started to be considered for medical therapy with considerably little mechanistic redox chemistry or biomedical research existing on that topic at that time. Today, a vast body of evidence is available on physical plasma-derived ROS, from their spatiotemporal resolution in the plasma gas phase to sophisticated chemical and biochemical analysis of these species once dissolved in liquids. Data from in silico analysis dissected potential reaction pathways of plasma-derived reactive species with biological membranes, and in vitro and in vivo experiments in cell and animal disease models identified molecular mechanisms and potential therapeutic benefits of physical plasmas. In 2013, the first medical plasma systems entered the European market as class IIa devices and have proven to be a valuable resource in dermatology, especially for supporting the healing of chronic wounds. The first results in cancer patients treated with plasma are promising, too. Due to the many potentials of this blooming new field ahead, there is a need to highlight the main concepts distilled from plasma research in chemistry and biology that serve as a mechanistic link between plasma physics (how and which plasma-derived ROS are produced) and therapy (what is the medical benefit). This inevitably puts cellular membranes in focus, as these are the natural interphase between ROS produced by plasmas and translation of their chemical reactivity into distinct biological responses.

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“…Similarly, constrained united atom molecular dynamic simulation computed the permeability of different drugs and solutes across skin-lipid bilayer membrane 35 , 36 . Furthermore, our group has carried out a MDS work on native skin-lipid bilayer membrane and calculated the permeability of various ROS 37 . However, no simulation work has focused on oxidized skin-lipid bilayer and the permeability of ROS.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamic simulations of oxidized skin lipid bilayer and permeability of reactive oxygen species

Yadav

Kumar

Choi

et al. 2019

Sci Rep

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Lipid peroxidation by reactive oxygen species (ROS) during oxidative stress is non-enzymatic damage that affects the integrity of biological membrane, and alters the fluidity and permeability. We conducted molecular dynamic simulation studies to evaluate the structural properties of the bilayer after lipid peroxidation and to measure the permeability of distinct ROS. The oxidized membrane contains free fatty acid, ceramide, cholesterol, and 5α-hydroperoxycholesterol (5α-CH). The result of unconstrained molecular dynamic simulations revealed that lipid peroxidation causes area-per-lipid of the bilayer to increase and bilayer thickness to decrease. The simulations also revealed that the oxidized group of 5α-CH (-OOH) moves towards the aqueous layer and its backbone tilts causing lateral expansion of the bilayer membrane. These changes are detrimental to structural and functional properties of the membrane. The measured free energy profile for different ROS (H2O2, HO2, HO, and O2) across the peroxidized lipid bilayer showed that the increase in lipid peroxidation resulted in breaching barrier decrease for all species, allowing easy traversal of the membrane. Thus, lipid peroxidation perturbs the membrane barrier and imposes oxidative stress resulting into apoptosis. The collective insights increase the understanding of oxidation stress at the atomic level.

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

Cited by 29 publications

References 84 publications

Cold atmospheric plasma generated reactive species aided inhibitory effects on human melanoma cells: an in vitro and in silico study

Cold atmospheric plasma generated reactive species aided inhibitory effects on human melanoma cells: an in vitro and in silico study

ROS from Physical Plasmas: Redox Chemistry for Biomedical Therapy

Molecular dynamic simulations of oxidized skin lipid bilayer and permeability of reactive oxygen species

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