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https://www.readbyqxmd.com/read/28088576/lid-domain-plasticity-and-lipid-flexibility-modulate-enzyme-specificity-in-human-monoacylglycerol-lipase
#1
Laura Riccardi, Jose M Arencibia, Luca Bono, Andrea Armirotti, Stefania Girotto, Marco De Vivo
Human monoacylglycerol lipase (MAGL) is a membrane-interacting enzyme that generates pro-inflammatory signaling molecules. For this reason, MAGL inhibition is a promising strategy to treat pain, cancer, and neuroinflammatory diseases. MAGL can hydrolyze monoacylglycerols bearing an acyl chain of different lengths and degrees of unsaturation, cleaving primarily the endocannabinoid 2-arachidonoylglycerol. Importantly, the enzymatic binding site of MAGL is confined by a 75-amino-acid-long, flexible cap domain, named 'lid domain', which is structurally similar to that found in several other lipases...
January 11, 2017: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/28088325/molecular-dynamics-simulations-of-ternary-lipid-bilayers-containing-plant-sterol-and-glucosylceramide
#2
Shiva Emami, Sodeif Azadmard-Damirchi, Seyed Hadi Peighambardoust, Javad Hesari, Hadi Valizadeh, Roland Faller
An atomic-level molecular dynamics simulation was carried out to study the effects of a plant sterol (sitosterol) and glucosylceramide (GlcCer) on a 1,2-dilinoleoylposphocholine (DLiPC) membrane. Initially, a membrane containing 50mol % sitosterol was compared with that containing the same ratio of cholesterol. These simulations showed differential condensing and ordering effects of sitosterol and cholesterol, with cholesterol being slightly more efficient than sitosterol in packing the membrane more tightly to a liquid ordered phase...
January 11, 2017: Chemistry and Physics of Lipids
https://www.readbyqxmd.com/read/28087354/effect-of-piroxicam-on-lipid-membranes-drug-encapsulation-and-gastric-toxicity-aspects
#3
Natalia Wilkosz, Sami Rissanen, Małgorzata Cyza, Renata Szybka, Maria Nowakowska, Alex Bunker, Tomasz Róg, Mariusz Kepczynski
Uptake of piroxicam, a non-steroidal anti-inflammatory drug, from the intestines after oral intake is limited due to its low solubility and its wide use is associated with several side effects related to the gastrointestinal tract. In this study, all-atom molecular dynamics (MD) simulations and fluorescent spectroscopy were employed to investigate the interaction of piroxicam in neutral, zwitterionic, and cationic forms with lipid bilayers composed of phosphatidylcholine, cholesterol, and PEGylated lipids. Our study was aimed to assess the potential for encapsulation of piroxicam in liposomal carriers and to shed more light on the process of gastrointestinal tract injury by the drug...
January 10, 2017: European Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28080059/a-computational-approach-for-modeling-neutron-scattering-data-from-lipid-bilayers
#4
Jan-Michael Y Carrillo, John Katsaras, Bobby G Sumpter, Rana Ashkar
Biological cell membranes are responsible for a range of structural and dynamical phenomena crucial to a cell's well-being and its associated functions. Due to the complexity of cell membranes, lipid bilayer systems are often used as biomimetic models. These systems have led to significant insights into vital membrane phenomena such as domain formation, passive permeation and protein insertion. Experimental observations of membrane structure and dynamics are, however, limited in resolution, both spatially and temporally...
January 12, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28078892/dynamical-transitions-at-low-temperatures-in-the-nearest-hydration-shell-of-phospholipid-bilayers
#5
Victoria N Syryamina, Sergei Andreevich Dzuba
For the so-called dynamical transition from harmonic to anharmonic (or diffusive) motions in biological systems, the presence of hydration water is important. To explain the molecular mechanism of this transition, the information on molecular motions in the nearest hydration shell would be helpful. In this work, to study molecular motions in the nearest hydration shell of spin-labeled model biological membranes, a pulsed version of electron paramagnetic resonance (EPR)-electron spin echo envelope modulation (ESEEM) spectroscopy-is employed...
January 12, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28077872/structural-basis-for-nutrient-acquisition-by-dominant-members-of-the-human-gut-microbiota
#6
Amy J Glenwright, Karunakar R Pothula, Satya P Bhamidimarri, Dror S Chorev, Arnaud Baslé, Susan J Firbank, Hongjun Zheng, Carol V Robinson, Mathias Winterhalter, Ulrich Kleinekathöfer, David N Bolam, Bert van den Berg
The human large intestine is populated by a high density of microorganisms, collectively termed the colonic microbiota, which has an important role in human health and nutrition. The survival of microbiota members from the dominant Gram-negative phylum Bacteroidetes depends on their ability to degrade dietary glycans that cannot be metabolized by the host. The genes encoding proteins involved in the degradation of specific glycans are organized into co-regulated polysaccharide utilization loci, with the archetypal locus sus (for starch utilisation system) encoding seven proteins, SusA-SusG...
January 11, 2017: Nature
https://www.readbyqxmd.com/read/28077870/the-role-of-interfacial-lipids-in-stabilizing-membrane-protein-oligomers
#7
Kallol Gupta, Joseph A C Donlan, Jonathan T S Hopper, Povilas Uzdavinys, Michael Landreh, Weston B Struwe, David Drew, Andrew J Baldwin, Phillip J Stansfeld, Carol V Robinson
Oligomerization of membrane proteins in response to lipid binding has a critical role in many cell-signalling pathways but is often difficult to define or predict. Here we report the development of a mass spectrometry platform to determine simultaneously the presence of interfacial lipids and oligomeric stability and to uncover how lipids act as key regulators of membrane-protein association. Evaluation of oligomeric strength for a dataset of 125 α-helical oligomeric membrane proteins reveals an absence of interfacial lipids in the mass spectra of 12 membrane proteins with high oligomeric stability...
January 11, 2017: Nature
https://www.readbyqxmd.com/read/28077646/adenovirus-modulates-toll-like-receptor-4-signaling-by-reprogramming-orp1l-vap-protein-contacts-for-cholesterol-transport-from-endosomes-to-the-endoplasmic-reticulum
#8
Nicholas L Cianciola, Stacey Chung, Danny Manor, Cathleen R Carlin
: Human adenoviruses generally cause mild self-limiting infections but can lead to serious disease and even be fatal in high-risk individuals, underscoring the importance of understanding how the virus counteracts host defense mechanisms. This study had two goals. First, determine the molecular basis of cholesterol homeostatic responses induced by the early region 3 membrane protein RIDα via its direct interaction with the sterol-binding protein ORP1L. Second, determine how this interaction regulates innate immunity to adenovirus...
January 11, 2017: Journal of Virology
https://www.readbyqxmd.com/read/28076953/effects-of-lithium-and-other-monovalent-ions-on-palmitoyl-oleoyl-phosphatidylcholine-bilayer
#9
James Kruczek, See-Wing Chiu, Eric Jakobsson, Sagar A Pandit
Interations of monovalent salts with lipid membranes are explored with Molecular Dynamic (MD) simulations. The simulations included the monovalent ions Na(+) and K(+), for their importance in physiology, Li(+) for its small size and importance in several medical conditions including bipolar disorder, and Rb(+) for its large size. All the simulations included Cl(-) as counter ions. One bilayer was simulated without salt as a control. POPC bilayers experienced reductions in area per lipid with the addition of salt, the smaller the ion the smaller the area, with the exception of Li(+)...
January 11, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28076814/gsmtx4-mechanism-of-inhibiting-mechanosensitive-ion-channels
#10
Radhakrishnan Gnanasambandam, Chiranjib Ghatak, Anthony Yasmann, Kazuhisa Nishizawa, Frederick Sachs, Alexey S Ladokhin, Sergei I Sukharev, Thomas M Suchyna
GsMTx4 is a spider venom peptide that inhibits cationic mechanosensitive channels (MSCs). It has six lysine residues that have been proposed to affect membrane binding. We synthesized six analogs with single lysine-to-glutamate substitutions and tested them against Piezo1 channels in outside-out patches and independently measured lipid binding. Four analogs had ∼20% lower efficacy than the wild-type (WT) peptide. The equilibrium constants calculated from the rates of inhibition and washout did not correlate with the changes in inhibition...
January 10, 2017: Biophysical Journal
https://www.readbyqxmd.com/read/28074656/atomistic-modeling-of-ion-conduction-through-the-voltage-sensing-domain-of-the-shaker-k-ion-channel
#11
Mona L Wood, J Alfredo Freites, Francesco Tombola, Douglas J Tobias
Voltage-sensing domains (VSDs) are modular membrane protein units that sense changes in the membrane electrostatic potential, and through conformational changes, regulate a specific function. The VSDs of voltage-dependent K+, Na+, and Ca2+ channels do not conduct ions under physiological conditions, but they can become ion-permeable under pathological conditions through mutations in the voltage sensor, particularly of basic residues (mostly arginines) in the S4 helix. Relatively little is known about the underlying mechanisms of conduction through VSDs...
January 11, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28073834/dynamic-and-coordinated-single-molecular-interactions-at-tm4sf5-enriched-microdomains-guide-invasive-behaviors-in-2-and-3-dimensional-environments
#12
Hye-Jin Kim, Sojung Kwon, Seo Hee Nam, Jae Woo Jung, Minkyung Kang, Jihye Ryu, Ji Eon Kim, Jin-Gyu Cheong, Chang Yun Cho, Somi Kim, Dae-Geun Song, Yong-Nyun Kim, Tai Young Kim, Min-Kyo Jung, Kyung-Min Lee, Chan-Gi Pack, Jung Weon Lee
Membrane proteins sense extracellular cues and transduce intracellular signaling to coordinate directionality and speed during cellular migration. They are often localized to specific regions, as with lipid rafts or tetraspanin-enriched microdomains; however, the dynamic interactions of tetraspanins with diverse receptors within tetraspanin-enriched microdomains on cellular surfaces remain largely unexplored. Here, we investigated effects of tetraspan(in) TM4SF5 (transmembrane 4 L six family member 5)-enriched microdomains (T5ERMs) on the directionality of cell migration...
January 10, 2017: FASEB Journal: Official Publication of the Federation of American Societies for Experimental Biology
https://www.readbyqxmd.com/read/28073248/interplay-of-g-protein-coupled-receptors-with-the-membrane-insights-from-supra-atomic-coarse-grain-molecular-dynamics-simulations
#13
Xavier Periole
G protein-coupled receptors (GPCRs) are central to many fundamental cellular signaling pathways. They transduce signals from the outside to the inside of cells in physiological processes ranging from vision to immune response. It is extremely challenging to look at them individually using conventional experimental techniques. Recently, a pseudo atomistic molecular model has emerged as a valuable tool to access information on GPCRs, more specifically on their interactions with their environment in their native cell membrane and the consequences on their supramolecular organization...
January 11, 2017: Chemical Reviews
https://www.readbyqxmd.com/read/28073244/enthalpic-effects-of-chain-length-and-unsaturation-on-water-permeability-across-droplet-bilayers-of-homologous-monoglycerides
#14
Maria Lopez, Sue Ellen Evangelista, Melissa Morales, Sunghee Lee
A deeper understanding of unassisted passive transport processes can better delineate basic lipid dynamics in biological membranes. A Droplet Interface Bilayer (DIB) is made by contacting two aqueous droplets covered with a lipid monolayer, and has increasingly been employed as a model artificial biological membrane. In this study, we have investigated the effect of acyl chain structure of amphiphilic monoglycerides on the osmotic permeability of water across DIB membranes composed of these monoglycerides, where the acyl chain length (C14 to C24), number of double bonds (1-4), and the position of double bond are varied systematically along the acyl chains...
January 10, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28071910/direct-measurement-of-the-effect-of-cholesterol-and-6-ketocholestanol-on-membrane-dipole-field-using-vibrational-stark-effect-spectroscopy-coupled-with-molecular-dynamics-simulations
#15
Rebika Shrestha, Cari M Anderson, Alfredo E Cardenas, Ron Elber, Lauren J Webb
Biological membranes are heterogeneous structures with complex electrostatic profiles arising from lipids, sterols, membrane proteins, and water molecules. We investigated the effect of cholesterol and its derivative 6-ketocholestanol (6-kc) on membrane electrostatics by directly measuring the dipole electric field (F ) within lipid bilayers containing cholesterol or 6-kc at concentrations of 0-40 mol% through the vibrational Stark effect (VSE). We found that adding low concentrations of cholesterol, up to ~10 mol%, increases F, while adding more cholesterol up to 40 mol% lowers F...
January 10, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28071645/integrating-mass-spectrometry-with-md-simulations-reveals-the-role-of-lipids-in-na-h-antiporters
#16
Michael Landreh, Erik G Marklund, Povilas Uzdavinys, Matteo T Degiacomi, Mathieu Coincon, Joseph Gault, Kallol Gupta, Idlir Liko, Justin L P Benesch, David Drew, Carol V Robinson
Na(+)/H(+) antiporters are found in all kingdoms of life and exhibit catalysis rates that are among the fastest of all known secondary-active transporters. Here we combine ion mobility mass spectrometry and molecular dynamics simulations to study the conformational stability and lipid-binding properties of the Na(+)/H(+) exchanger NapA from Thermus thermophilus and compare this to the prototypical antiporter NhaA from Escherichia coli and the human homologue NHA2. We find that NapA and NHA2, but not NhaA, form stable dimers and do not selectively retain membrane lipids...
January 10, 2017: Nature Communications
https://www.readbyqxmd.com/read/28068598/novel-flavonolignan-hybrid-antioxidants-from-enzymatic-preparation-to-molecular-rationalization
#17
Eva Vavříková, Vladimír Křen, Lubica Jezova-Kalachova, Michal Biler, Benjamin Chantemargue, Michaela Pyszková, Sergio Riva, Marek Kuzma, Kateřina Valentová, Jitka Ulrichová, Jiří Vrba, Patrick Trouillas, Jan Vacek
A series of antioxidants was designed and synthesized based on conjugation of the hepatoprotective flavonolignan silybin with l-ascorbic acid, trolox alcohol or tyrosol via a C12 aliphatic linker. These hybrid molecules were prepared from 12-vinyl dodecanedioate-23-O-silybin using the enzymatic regioselective acylation procedure with Novozym 435 (lipase B) or with lipase PS. Voltammetric analyses showed that the silybin-ascorbic acid conjugate exhibited excellent electron donating ability, in comparison to the other conjugates...
December 26, 2016: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28068084/molecular-modeling-evaluation-of-the-enantiomers-of-a-novel-adenylyl-cyclase-2-inhibitor
#18
Neha Rana, Jason M Conley, Monica Soto-Velasquez, Francisco Leon, Stephen J Cutler, Val J Watts, Markus A Lill
Adenylyl cyclase 2 (AC2) is one of nine membrane-bound isoforms of adenylyl cyclase that converts ATP into cyclic AMP (cAMP), an important second messenger molecule. Up-regulation of AC2 is linked to cancers like pancreatic and small intestinal neuroendocrine tumors (NETs). The structures of the various isoforms of adenylyl cyclases are highly homologous, posing a significant challenge to drug discovery efforts for an effective, isoform-selective modulator of AC2. In a previous study, a screen identified a potential isoform-selective and non-competitive inhibitor of AC2, SKF83566...
January 9, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28068080/effect-of-the-southeast-asian-ovalocytosis-deletion-on-the-conformational-dynamics-of-the-signal-anchor-transmembrane-segment-1-of-the-red-cell-anion-exchanger-1-ae1-band-3-slc4a1
#19
Philip W Fowler, Mark S P Sansom, Reinhart A F Reithmeier
The first transmembrane (TM1) helix in the red cell anion exchanger (AE1, Band 3, SLC4A1) acts as an internal signal anchor that binds the signal recognition particle and directs the nascent polypeptide chain to the endoplasmic reticulum (ER) membrane where it moves from the translocon laterally into the lipid bilayer. The sequence N-terminal to TM1 forms an amphipathic helix that lies at the membrane interface connected to TM1 by a bend at Pro403. Southeast Asian Ovalocytosis (SAO) is a red cell abnormality caused by a nine-amino acid deletion (Ala400-Ala408) at the N-terminus of TM1...
January 9, 2017: Biochemistry
https://www.readbyqxmd.com/read/28067523/increased-binding-of-calcium-ions-at-positively-curved-phospholipid-membranes
#20
Aniket Magarkar, Piotr Jurkiewicz, Christoph Allolio, Martin Hof, Pavel Jungwirth
Calcium ion is the ubiquitous messenger in cells and plays a key role in neuronal signaling and fusion of synaptic vesicles. These vesicles are typically ∼20-50 nm in diameter, and thus their interaction with calcium ions cannot be modeled faithfully with a conventional flat membrane bilayer setup. Within our newly developed molecular dynamics simulations setup, we characterize here interactions of the calcium ion with curved membrane interfaces with atomistic detail. The present molecular dynamics simulations together with time-dependent fluorescence shift experiments suggest that the mode and strength of interaction of calcium ion with a phospholipid bilayer depends on its curvature...
January 11, 2017: Journal of Physical Chemistry Letters
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