A5055148542- Lipid Membrane Structure and Behavior
- Molecular Sensors and Ion Detection
- Spectroscopy and Quantum Chemical Studies
- Analytical Chemistry and Sensors
- Porphyrin and Phthalocyanine Chemistry
- Plasma Applications and Diagnostics
- Photodynamic Therapy Research Studies
- Hemoglobin structure and function
- Surfactants and Colloidal Systems
- Connexins and lens biology
- Antimicrobial Peptides and Activities
- Chemical Synthesis and Analysis
- Ion Transport and Channel Regulation
- Mass Spectrometry Techniques and Applications
- Advancements in Transdermal Drug Delivery
- Heat shock proteins research
- Electrostatics and Colloid Interactions
- Free Radicals and Antioxidants
- Fibroblast Growth Factor Research
- Heme Oxygenase-1 and Carbon Monoxide
- Polymer Surface Interaction Studies
- RNA Interference and Gene Delivery
- Organic Light-Emitting Diodes Research
- ATP Synthase and ATPases Research
- Nicotinic Acetylcholine Receptors Study
Universidade Federal do ABC
2012-2023
Technical University of Darmstadt
2010
Max Planck Institute for Polymer Research
2005-2006
Although the general mechanisms of lipid oxidation are known, chemical steps through which photosensitizers and light permeabilize membranes still poorly understood. Herein we characterized products photooxidation their effects on bilayers, also giving insight into formation pathways. Our experimental system was designed to allow two phenothiazinium-based (methylene blue, MB, DO15) deliver same amount singlet oxygen molecules per second 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine...
Multiple cancer therapies nowadays rely on oxidative stress to damage cells. Here we investigated the biological and molecular effect of interaction between CD44 hyaluronan (HA), as interrupting their binding can hinder progression. Our experiments demonstrated that oxidation HA decreased its recognition by CD44, which was further enhanced when both were oxidized. The reduction CD44–HA negatively affected proliferative state multi-level atomistic simulations revealed free energy upon...
Experiments have demonstrated the potential selective anticancer capacity of cold atmospheric plasmas (CAPs), but underlying mechanisms remain unclear. Using computer simulations, we try to shed light on mechanism selectivity, based aquaporins (AQPs), i.e. transmembrane protein channels transferring external H2O2 and other reactive oxygen species, created e.g. by CAPs, cell interior.
We have studied thin films of the conjugated polymer poly[2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV), prepared from samples whose weight-average molecular weight (Mw) was varied in broad range 10−1600 kg/mol. Anisotropic refractive index measurements by means waveguide prism coupling and reflectometry as well polarized infrared spectroscopy were used to analyze chain orientation films. found that film morphology depends significantly on weight, especially Mw < 400 Thin...
Phase-separated membrane domains, also known as lipid rafts, are believed to play an important role in cell function. Although most rafts sterol-enriched regions, evidence suggests that living cells may contain gel-like rafts. Interactions between gel and fluid domains have a large impact on properties, is the case with permeability. The permeability reach peak at main phase transition temperature, by far exceeding values recorded phase. It has been proposed gel-fluid interfaces leaky, but...
Aquaporins (AQPs) are transmembrane proteins that conduct not only water molecules across the cell membrane but also other solutes, such as reactive oxygen and nitrogen species (RONS), produced (among others) by cold atmospheric plasma (CAP). These RONS may induce oxidative stress in interior, which plays a role cancer treatment. The underlying mechanisms of transport AQPs, however, still remain obscure. We apply molecular dynamics simulations to investigate permeation both hydrophilic (H 2...
Cold atmospheric plasmas (CAPs) have attracted significant interest for their potential benefits in medical applications, including cancer therapy.The therapeutic effects of CAPs are related to reactive oxygen and nitrogen species (ROS RNS) present the plasma.The impact ROS has been extensively studied, but role RNS CAP-treatment remains poorly understood at molecular level.Here, we investigate permeation across native oxidized phospholipid bilayers (PLBs) by means computer simulations.The...
Porphyrin derivatives have applications as photoactive drugs in photodynamic therapy. However, little is known about their interactions with phospholipid membranes at the molecular level. We employed dynamics simulations to model binding between a series of cationic meso-(N-methyl-4-pyridinium)phenylporphyrins and anionic phosphatidylglycerol lipid bilayers. This was done presence oxygen within membrane. The ability various porphyrins cause photodamage quantified terms immersion depth degree...
Abstract The role of autophagy in cell death is still controversial and a lot debate has concerned the transition from its pro-survival to pro-death roles. similar structure triterpenoids Betulinic (BA) Oleanolic (OA) acids allowed us prove that this involves parallel damage mitochondria lysosome. After treating immortalized human skin keratinocytes (HaCaT) with either BA or OA, we evaluated viability, proliferation mechanism death, function morphology lysosomes status flux. We also...
Abstract The penetration of reactive oxygen and nitrogen species (RONS) across the stratum corneum (SC) is a necessary crucial process in many skin‐related plasma medical applications. To gain more insights into this behavior, we combined experimental measurements permeability dry moist SC layers with computer simulations model lipid membranes. We measured permeation relatively stable molecules, which are typically generated by plasma, namely H 2 O , NO 3 − . Furthermore, calculated free...
Peroxynitrite is a powerful and long-lived oxidant generated in vivo. Peroxynitrous acid (ONOOH), its protonated form, may penetrate into phospholipid bilayers undergo homolytic cleavage to nitrogen dioxide (·NO2) hydroxyl radicals (·OH), causing severe nitro-oxidative damage. The membrane environment thought influence ONOOH reactions, but the mechanisms remain speculative. Most experimental techniques lack level of resolution required keep track motion very reactive species their...
Nitrogen oxyanions and oxyacids are important agents in atmospheric chemistry medical biology. Although their chemical behavior solution is relatively well understood, they may behave very differently at the water/air interface of aerosols or membrane/water cells. Here, we developed a fully classical model for molecular dynamics simulations NO3–, NO2–, HNO3, HNO2 framework GROMOS 53A6 54A7 force field versions. The successfully accounted poorly structured solvation shell ion pairing tendency...
Lipid oxidation is associated with several inflammatory and neurodegenerative diseases, but many questions to unravel its effects on biomembranes are still open due the complexity of topic. For instance, recent studies indicated that phase-separated domains can have a significant effect membrane function. It reported domain interfaces "hot spots" for pore formation, underlying mechanisms oxidation-induced phase separation membranes remain elusive. Thus, evaluate permeability coexisting...
The force between parallel surfaces with grafted poly(ethylene oxide) chains was calculated using molecular dynamics simulations. First, a single chain surrounded by water molecules simulated full atomistic detail. On the basis of that, coarse-grained model implicit solvent developed. as function surface separation (3−18 nm), length (12−20 repeat units), grafting density (Γ = 0.01−2.04 chains/nm2), and interactions polymer. Results showed that mainly repulsive increased monotonically...
Liquid droplets in equilibrium with vapor are simulated at solidlike surfaces using the cooperative motion algorithm (CMA). These behave like real droplets, i.e., densities of coexistent liquid and phases obey empirical relations such as rho l - v proportional, variant (1 T/Tc)(1/3). Droplet evaporation was studied under various interaction conditions, nonsoluble soluble substrates. In last case, substrate particles migrate toward liquid-vapor interface to minimize droplet surface energy....
Malaria is an infectious disease responsible for approximately one million deaths annually. Oligopeptides such as angiotensin II (AII) and its analogs are known to have antimalarial effects against Plasmodium gallinaceum falciparum. However, their mechanism of action still not fully understood at the molecular level. In work reported here, we investigated this issue by comparing activity AII with that (i) diastereomer formed only d-amino acids; (ii) isomer reversed sequence; (iii) restricted...