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https://www.readbyqxmd.com/read/29346514/optimal-water-networks-in-protein-cavities-with-gasol-and-3d-rism
#1
Lucia Fusani, Ian Wall, David Palmer, Alvaro Cortes
Motivation: Water molecules in protein binding sites play essential roles in biological processes. The popular 3D-RISM prediction method can calculate the solvent density distribution within minutes, but is difficult to convert it into explicit water molecules. Results: We present GAsol, a tool that is capable of finding the network of water molecules that best fits a particular 3D-RISM density distribution in a fast and accurate manner and that outperforms other available tools by finding the globally optimal solution thanks to its genetic algorithm...
January 15, 2018: Bioinformatics
https://www.readbyqxmd.com/read/29345261/an-inert-3d-emulsification-device-for-individual-precipitation-and-concentration-of-amorphous-drug-nanoparticles
#2
T Lorenz, S Bojko, H Bunjes, A Dietzel
Nanosizing increases the specific surface of drug particles, leading to faster dissolution inside the organism and improving the bioavailability of poorly water-soluble drugs. A novel approach for the preparation of drug nanoparticles in water using chemically inert microfluidic emulsification devices is presented in this paper. A lithographic fabrication sequence was established, allowing fabrication of intersecting and coaxial channels of different depths in glass as is required for 3D flow-focusing. Fenofibrate was used as a model for active pharmaceutical ingredients with very low water solubility in the experiments...
January 18, 2018: Lab on a Chip
https://www.readbyqxmd.com/read/29344030/optimal-cutoff-points-for-anthropometric-variables-to-predict-insulin-resistance-in-polycystic-ovary-syndrome
#3
Hossein Hatami, Seyed Ali Montazeri, Nazanin Hashemi, Fahimeh Ramezani Tehrani
Background: Insulin resistance (IR) is a major cardiometabolic risk factor in females with polycystic ovary syndrome (PCOS). The euglycemic clamp is the gold standard method to measure IR. However, considering the time and cost that it takes, surrogate markers of IR are now widely used. The current study aimed at evaluating the cutoff points of even less invasive anthropometric and body composition variables to predict IR in females with PCOS. Methods: The current cross sectional study selected 224 females with PCOS, using Rotterdam criteria, referred to reproductive endocrinology research center; 88 of which were diagnosed with insulin resistance...
October 2017: International Journal of Endocrinology and Metabolism
https://www.readbyqxmd.com/read/29341914/is-there-a-correlation-between-the-glass-forming-ability-of-a-drug-and-its-supersaturation-propensity
#4
Lasse Ingerslev Blaabjerg, Eleanor Lindenberg, Korbinian Löbmann, Holger Grohganz, Thomas Rades
The use of an enabling formulation technique, such as amorphization of a poorly water-soluble crystalline drug, can result in supersaturation with respect to the crystalline form of the drug and thus potentially in a higher degree of absorption after oral administration. The ease with which such drugs can be amorphized is known as their glass forming ability (GFA). In this study, a potential correlation between GFA and supersaturation propensity is investigated. The GFA of 23 different drugs was determined by melt quenching or milling the crystalline drugs to obtain their respective amorphous forms...
January 13, 2018: International Journal of Pharmaceutics
https://www.readbyqxmd.com/read/29340606/leaves-not-roots-or-floral-tissue-are-the-main-site-of-rapid-external-pressure-induced-aba-biosynthesis-in-angiosperms
#5
Feng-Ping Zhang, Frances Sussmilch, David S Nichols, Amanda A Cardoso, Timothy J Brodribb, Scott A M McAdam
Rapid biosynthesis of abscisic acid (ABA) in the leaf, triggered by a decrease in cell volume, is essential for a functional stomatal response to vapour pressure deficit (VPD) in angiosperms. However, it is not known whether rapid biosynthesis of ABA is triggered in other plant tissues as well. Through the application of external pressure to flower, root and leaf tissues, we test whether a reduction in cell volume can trigger rapid increases in ABA levels across plant body in two species Solanum lycopersicum and Passiflora tarminiana...
January 11, 2018: Journal of Experimental Botany
https://www.readbyqxmd.com/read/29340533/more-than-two-decades-after-the-introduction-of-limnoperna-fortunei-dunker-1857-in-la-plata-basin
#6
M A Pessotto, M G Nogueira
The golden mussel, Limnoperna fortunei, is an Asian freshwater bivalve introduced in South America in the beginning of the 1990's, probably through ballast water releases in La Plata River estuary. It dispersed north through Paraná, Uruguay and Paraguay Rivers. The study evaluated the macroscale (18° to 34° S; 45° to 60° W) distribution of L. fortunei (larval stages) in the main rivers and reservoirs of La Plata Basin. Samplings were performed through 68 µm vertical plankton net hauls. Limnological variables were simultaneously determined...
January 15, 2018: Brazilian Journal of Biology, Revista Brasleira de Biologia
https://www.readbyqxmd.com/read/29338184/design-of-ph-sensitive-nanovesicles-via-cholesterol-analogue-incorporation-for-improving-in-vivo-delivery-of-chemotherapeutics
#7
Lina Liang, Jun Fu, Liyan Qiu
pH-responsive polymersomes have emerged as promising nanocarriers for antitumor drugs to realize their fast release and action in weak acidic microenvironment of tumor cells. Herein, however, we designed a remarkably pH-responsive polymersome self-assembled from amphiphilic benzimidazole-based polyphosphazenes via the incorporation of cholesteryl hemisuccinate (CholHS), a type of cholesteric molecule, into the polymersome bilayers to inhibit the drug release during blood circulation. Actually, unwanted premature drug leakage before arriving at acidic tumor site has become a serious problem for polymersomes encapsulating water-soluble drugs, especially when the drug-loading is at a high level, thus limiting the therapeutic efficacy...
January 17, 2018: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29333102/an-amino-acids-mixture-attenuates-glycemic-impairment-but-not-affects-adiposity-development-in-rats-fed-with-ages-containing-diet
#8
Yi-Hung Liao, Chung-Yu Chen, Chiao-Nan Chen, Chia-Ying Wu, Shiow-Chwen Tsai
Background: Unhealthy western dietary patterns lead to over-consumption of fat and advanced glycation end-products (AGEs), and these account for the developments of obesity, diabetes, and related metabolic disorders. Certain amino acids (AAs) have been recently demonstrated to improve glycemia and reduce adiposity. Therefore, our primary aims were to examine whether feeding an isoleucine-enriched AA mixture (4.5% AAs; Ile: 3.0%, Leu: 1.0%, Val: 0.2%, Arg: 0.3% in the drinking water) would affect adiposity development and prevent the impairments of glycemic control in rats fed with the fat/AGE-containing diet (FAD)...
2018: International Journal of Medical Sciences
https://www.readbyqxmd.com/read/29331715/toxicokinetics-of-zn-and-cd-in-the-earthworm-eisenia-andrei-exposed-to-metal-contaminated-soils-under-different-combinations-of-air-temperature-and-soil-moisture-content
#9
M Nazaret González-Alcaraz, Susana Loureiro, Cornelis A M van Gestel
This study evaluated how different combinations of air temperature (20 °C and 25 °C) and soil moisture content (50% and 30% of the soil water holding capacity, WHC), reflecting realistic climate change scenarios, affect the bioaccumulation kinetics of Zn and Cd in the earthworm Eisenia andrei. Earthworms were exposed for 21 d to two metal-contaminated soils (uptake phase), followed by 21 d incubation in non-contaminated soil (elimination phase). Body Zn and Cd concentrations were checked in time and metal uptake (k1) and elimination (k2) rate constants determined; metal bioaccumulation factor (BAF) was calculated as k1/k2...
January 8, 2018: Chemosphere
https://www.readbyqxmd.com/read/29331660/persistent-contamination-of-heater-cooler-units-for-extracorporal-circulation-cured-by-chlorhexidine-alcohol-in-water-tanks
#10
Sara Romano-Bertrand, Marine Evrevin, Chloé Dupont, Jean-Marc Frapier, Jean-Claude Sinquet, Elodie Bousquet, Bernard Albat, Estelle Jumas-Bilak
Recently, surgical site infections due to non-tuberculous Mycobacterium (NTM) have been linked to heater-cooler units (HCUs) contamination. ECDC and manufacturers now recommend the use of hydrogen peroxide in filtered water to fill HCU tanks. After implementation of these measures in our hospital, HCUs became heavily contaminated by opportunistic waterborne pathogens such as Pseudomonas aeruginosa and Stenotrophomonas maltophilia. No NTM were detected but fast-growing resistant bacteria could impair their detection...
January 10, 2018: Journal of Hospital Infection
https://www.readbyqxmd.com/read/29330916/separation-of-three-polar-compounds-from-rheum-tanguticum-by-high-speed-counter-current-chromatography-with-an-ethyl-acetate-glacial-acetic-acid-water-system
#11
Tao Chen, Ping Wang, Nana Wang, Chongyang Sun, Xue Yang, Hongmei Li, Guoying Zhou, Yulin Li
The separation of polar compounds by high-speed counter-current chromatography is still regarded as a challenge. In this study, an efficient strategy for the separation of three polar compounds from Rheum tanguticum has been successfully conducted by using high-speed counter-current chromatography. X-5 macroporous resin chromatography was used for the fast enrichment of the target compounds. Then, the target fraction was directly introduced into high-speed counter-current chromatography for separation using ethyl acetate/glacial acetic acid/water (100:1:100, v/v) as the solvent system...
January 13, 2018: Journal of Separation Science
https://www.readbyqxmd.com/read/29328549/synthesis-of-polydopamine-functionalized-magnetic-graphene-and-carbon-nanotubes-hybrid-nanocomposites-as-an-adsorbent-for-the-fast-determination-of-16-priority-polycyclic-aromatic-hydrocarbons-in-aqueous-samples
#12
Kun Chen, Rongrong Jin, Chen Luo, Guoxin Song, Yaoming Hu, Hefa Cheng
A novel adsorbent made of polydopamine-functionalized magnetic graphene and carbon nanotubes hybrid nanocomposite was synthesized and applied in the determination of 16 priority polycyclic aromatic hydrocarbons by magnetic solid phase extraction in water samples. FTIR spectroscopy, transmission electron microscopy, scanning electron microscopy, and Raman spectroscopy consistently indicate that the synthesized adsorbents are made of core-shell nanoparticles well dispersed on the surface of graphene and carbon nanotubes...
January 12, 2018: Journal of Separation Science
https://www.readbyqxmd.com/read/29327480/membrane-active-peptide-pv3-efficiently-eradicates-multidrug-resistant-pseudomonas-aeruginosa-in-a-mouse-model-of-burn-infection
#13
Hamed Memariani, Delavar Shahbazzadeh, Jean-Marc Sabatier, Kamran Pooshang Bagheri
The aim of this study was to evaluate the topical bactericidal activity of peptide PV3 against a MDR isolate of Pseudomonas aeruginosa in a mouse model of burn infection. The structural analysis of PV3 by circular dichroism spectroscopy indicated a low peptide helical content in water, whereas a high helical content was observed in the presence of the more hydrophobic 50% (v/v) trifluoroethanol/water buffer. A confocal microscopy analysis indicated that the main action of PV3 occurred at the membrane of bacteria...
January 12, 2018: APMIS: Acta Pathologica, Microbiologica, et Immunologica Scandinavica
https://www.readbyqxmd.com/read/29327228/postoperative-intermittent-fasting-prevents-hippocampal-oxidative-stress-and-memory-deficits-in-a-rat-model-of-chronic-cerebral-hypoperfusion
#14
Yuan Hu, Miao Zhang, Yunyun Chen, Ying Yang, Jun-Jian Zhang
PURPOSE: Whether intermittent fasting (IF) treatment after stroke can prevent its long-term detrimental effects remains unknown. Here, we investigate the effects of postoperative IF on cognitive deficits and its underlying mechanisms in a permanent two-vessel occlusion (2VO) vascular dementia rat model. METHODS: Rats were subjected to either IF or ad libitum feeding 1 week after 2VO surgery. The cognition of rats was assessed using the novel object recognition (NOR) task and Morris water maze (MWM) 8 weeks after surgery...
January 11, 2018: European Journal of Nutrition
https://www.readbyqxmd.com/read/29324269/surfactant-free-synthesis-of-silica-aerogel-microspheres-with-hierarchically-porous-structure
#15
Yulu Zhang, Jin Wang, Xuetong Zhang
In this work, we developed a new method to synthesize silica aerogel microspheres via ambient pressure drying (APD) process without applying any surfactants and mechanical stirring. An ethanol solution of partially hydrolyzed, partially condensed silica (CS) was used as precursor in the synthesis, the water-repellent n-Heptane as solvent, while the water-soluble ammonia gas (NH3) as catalyst. After a fast sol-gel process and APD process, aerogel microspheres were obtained in the form of white powder with packing density ranged from 62 mg/cm3 to 230 mg/cm3 for different samples...
January 3, 2018: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/29323919/effects-of-aggregate-charge-and-subphase-ionic-strength-on-the-properties-of-spread-polyelectrolyte-surfactant-films-at-the-air-water-interface-under-static-and-dynamic-conditions
#16
Andrea Tummino, Jutta Toscano, Federica Sebastiani, Boris A Noskov, Imre Varga, Richard A Campbell
In this work we demonstrate the ability to tune the formation of extended structures in films of poly(sodium styrene sulfonate)/dodecyltrimethylammonium bromide at the air/water interface through control over the charge/structure of aggregates as well as the ionic strength of the subphase. Our methodology to prepare loaded polyelectrolyte/surfactant films from self-assembled liquid crystalline aggregates exploits their fast dissociation and Marangoni spreading of material upon contact with an aqueous subphase...
January 11, 2018: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/29323287/disposition-of-a-glucose-load-into-hepatic-glycogen-by-direct-and-indirect-pathways-in-juvenile-seabass-and-seabream
#17
João Rito, Ivan Viegas, Miguel A Pardal, Isidoro Metón, Isabel V Baanante, John G Jones
In carnivorous fish, conversion of a glucose load to hepatic glycogen is widely used to assess their metabolic flexibility towards carbohydrate utilization, but the activities of direct and indirect pathways in this setting are unclear. We assessed the conversion of an intraperitoneal glucose load (2 g.kg-1) enriched with [U-13C6]glucose to hepatic glycogen in juvenile seabass and seabream. 13C-NMR analysis of glycogen was used to determine the contribution of the load to glycogen synthesis via direct and indirect pathways at 48-hr post-injection...
January 11, 2018: Scientific Reports
https://www.readbyqxmd.com/read/29322394/removal-of-cadmium-in-aqueous-solution-using-wheat-straw-biochar-effect-of-minerals-and-mechanism
#18
Li Liu, Shisuo Fan
The biochars were produced from wheat straw (WSBC) at different pyrolytic temperatures. Biochars were characterized by multiple instrumental techniques and were applied to remove Cd from aqueous solution. The removal mechanism was explored, and the quantitative information regarding the relative contribution of related mechanisms to Cd sorption on biochars was provided. The results showed that pseudo-second-order kinetic model, TC (two-compartment) model, and Freundlich isotherm could well fit the process of Cd sorption on biochars...
January 10, 2018: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/29321483/extracellular-total-electrolyte-concentration-imaging-for-electrical-brain-stimulation-ebs
#19
Saurav Z K Sajib, Mun Bae Lee, Hyung Joong Kim, Eung Je Woo, Oh In Kwon
Techniques for electrical brain stimulation (EBS), in which weak electrical stimulation is applied to the brain, have been extensively studied in various therapeutic brain functional applications. The extracellular fluid in the brain is a complex electrolyte that is composed of different types of ions, such as sodium (Na+), potassium (K+), and calcium (Ca+). Abnormal levels of electrolytes can cause a variety of pathological disorders. In this paper, we present a novel technique to visualize the total electrolyte concentration in the extracellular compartment of biological tissues...
January 10, 2018: Scientific Reports
https://www.readbyqxmd.com/read/29320932/classical-molecular-dynamics-simulation-of-seryl-trna-synthetase-and-threonyl-trna-synthetase-bound-with-trna-and-aminoacyl-adenylate
#20
Saheb Dutta, Nilashis Nandi
Lacunae of understanding exist concerning the active site organization during the charging step of the aminoacylation reaction. We present here a molecular dynamics simulation study of the dynamics of the active site organization during charging step of subclass IIa dimeric SerRS from Thermus thermophilus (ttSerRS) bound with tttRNASer and dimeric ThrRS from Escherichia coli (ecThrRS) bound with ectRNAThr. The interactions between the catalytically important loops and tRNA contribute to the change in dynamics of tRNA in free and bound states, respectively...
January 10, 2018: Journal of Biomolecular Structure & Dynamics
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