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https://www.readbyqxmd.com/read/28092854/biopharmaceutical-characterization-of-praziquantel-cocrystals-and-cyclodextrin-complexes-prepared-by-grinding
#1
Martina Cugovčan, Jasna Jablan, Jasmina Lovrić, Dominik Cinčić, Nives Galić, Mario Jug
Mechanochemical activation using several different co-grinding additives was applied as a green chemistry approach to improve physiochemical and biopharmaceutical properties of praziquantel (PZQ). Liquid assisted grinding with an equimolar amount of citric acid (CA), malic acid (MA), salicylic acid (SA) and tartaric acid (TA) gained in cocrystal formation, which all showed pH-dependent solubility and dissolution rate. However, the most soluble cocrystal of PZQ with MA was chemically unstable, as seen during the stability testing...
January 10, 2017: Journal of Pharmaceutical and Biomedical Analysis
https://www.readbyqxmd.com/read/28092836/antiviral-drug-acyclovir-exhibits-antitumor-activity-via-targeting-%C3%AE-trcp1-molecular-docking-and-dynamics-simulation-study
#2
Shagufta Shafique, Sajid Rashid
The critical role of βTrCP1 in cancer development makes it a discerning target for the development of small drug like molecules. Currently, no inhibitor exists that is able to target its substrate binding site. Through molecular docking and dynamics simulation assays, we explored the comparative binding pattern of βTrCP1-WD40 domain with ACV and its phospho-derivatives (ACVMP, ACVDP and ACVTP). Consequently, through principal component analysis, βTrCP1-ACVTP was found to be more stable complex by obscuring a reduced conformational space than other systems...
December 31, 2016: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28092835/effects-of-the-central-potassium-ions-on-the-g-quadruplex-and-stabilizer-binding
#3
Zhiguo Wang, Jun-Ping Liu
Human telomeres undertake the structure of intra-molecular parallel G-quadruplex in the presence of K(+) in eukaryotic cell. Stabilization of the telomere G-quadruplex represents a potential strategy to prevent telomere lengthening by telomerase in cancer therapy. Current work demonstrates that the binding of central K(+) with the parallel G-quadruplex is a coordinated water directed step-wise process. The K(+) above the top G-tetrad is prone to leak into environment and the 5'-adenine quickly flips over the top G-tetrad, leading to the bottom gate of G-tetrads as the only viable pathway of K(+) binding...
January 6, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28092833/study-of-molecular-interactions-between-chitosan-and-vi-antigen
#4
Natália de Farias Silva, Raimundo Lopes da Silva, Kalene de Oliveira Almeida, Antônio Edilson Sousa do Nascimento-Júnior, Davi do Socorro Barros Brasil, José Otávio Carréra Silva-Júnior, Francisco Martins Teixeira, Roseane Maria Ribeiro-Costa
Chitosan has attracted much interest due to its special physical and chemical properties related to drug administration. Nanoparticles delivery systems from Vi Antigen are a promising approach in the struggle against typhoid fever. In this paper, we reported the obtainment and the characterization of Vi Antigen by Infrared spectroscopy as well as Molecular Modeling and Computational Chemistry studies of the Chitosan-Vi Antigen interaction through theoretical models. The results of the theoretical and experimental Infrared spectroscopy showed important bands related to N-Acetyl and O-Acetyl groups present in Vi Antigen...
December 31, 2016: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28092829/enhancing-4-propylheptane-dissociation-with-nickel-nanocluster-based-on-molecular-dynamics-simulations
#5
Margarita G Ilyina, Edward M Khamitov, Rail N Galiakhmetov, Ildar A Mustafin, Akhat G Mustafin
In the present work, a 0.4nm nickel cluster has been theoretically studied. Its equilibrium structural parameters have been calculated by the DFT method based on the PBEH1PBE hybrid functional and split-valence basis set Lanl2DZ including effective core potentials. We have systematically considered diverse spin states of this cluster and find out its ground state. The relative stability of these states depends on the HOMO-LUMO gap. The interaction of the Ni6 with 4-propylheptane С10Н22 has been studied to simulate the process of catalytic cracking of hydrocarbons...
January 3, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28092820/pcr-screening-of-an-african-fermented-pearl-millet-porridge-metagenome-to-investigate-the-nutritional-potential-of-its-microbiota
#6
Fabien Saubade, Christèle Humblot, Youna M Hemery, Jean-Pierre Guyot
Cereals are staple foods in most African countries, and many African cereal-based foods are spontaneously fermented. The nutritional quality of cereal products can be enhanced through fermentation, and traditional cereal-based fermented foods (CBFFs) are possible sources of lactic acid bacteria (LAB) with useful nutritional properties. The nutritional properties of LAB vary depending on the species and even on the strain, and the microbial composition of traditional CBFFs varies from one traditional production unit (TPU) to another...
December 29, 2016: International Journal of Food Microbiology
https://www.readbyqxmd.com/read/28092817/porous-bimetallic-pdni-catalyst-with-high-electrocatalytic-activity-for-ethanol-electrooxidation
#7
Yue Feng, Duan Bin, Bo Yan, Yukou Du, Tetsuro Majima, Weiqiang Zhou
Porous bimetallic PdNi catalysts were fabricated by a novel method, namely, reduction of Pd and Ni oxides prepared via calcining the complex chelate of PdNi-dimethylglyoxime (PdNi-dmg). The morphology and composition of the as-prepared PdNi were investigated by scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD). Furthermore, the electrochemical properties of PdNi catalysts towards ethanol electrooxidation were also studied by electrochemical impedance spectrometry (EIS), cyclic voltammetry (CV) and chronoamperometry (CA) measurement...
January 11, 2017: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/28092816/encapsulation-of-cisplatin-in-a-pegylated-calcium-phosphate-nanoparticle-cpnp-for-enhanced-cytotoxicity-to-cancerous-cells
#8
Yang Ding, Kang Zhai, Pei Pei, Yue Lin, Yinchu Ma, Huixia Zhu, Mingfeng Shao, Xianzhu Yang, Wei Tao
HYPOTHESIS: Exchange of the chloride ion (Cl(-)) ligands of cisplatin with carboxylates is widely used in fabricating cisplatin loaded nanoparticles for improved cancer therapy. However, the dynamic exchange may cause premature cisplatin release and even disintegration of the nanoparticles in Cl(-)-containing medium such as in plasma. Molecules bearing carboxylates are capable of mediating the mineralization process of calcium phosphate; therefore, it is possible to overcome the disadvantage by sequestering cisplatin in a calcium phosphate nanoparticle (CPNP)...
January 11, 2017: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/28092802/signal-and-binding-i-physico-chemical-response-to-macromolecule-ligand-interactions
#9
REVIEW
Wlodzimierz Bujalowski, Maria J Jezewska, Paul J Bujalowski
Obtaining a detailed knowledge about energetics of ligand-macromolecule interactions is a prerequisite for elucidation of the nature, behavior, and activities of the formed complexes. The most commonly used methods in characterizing molecular interactions are physico-chemical techniques based mainly on spectroscopic, calorimetric, hydrodynamic, etc., measurements. The major advantage of the physico-chemical methods is that they do not require large quantities of material and, if performed carefully, do not perturb examined reactions...
January 3, 2017: Biophysical Chemistry
https://www.readbyqxmd.com/read/28092767/effects-of-oil-dispersant-on-ozone-oxidation-of-phenanthrene-and-pyrene-in-marine-water
#10
Yanyan Gong, Dongye Zhao
This work investigated effects of a popular oil dispersant (Corexit EC9500A) on oxidation of phenanthrene and pyrene (two model polycyclic aromatic hydrocarbons) in Gulf coast seawater under simulated atmospheric ozone. The degradation data followed a two-stage pseudo-first order kinetics, a slower initial reaction rate followed by a much faster rate in longer time. The ozonation rate for pyrene was faster than that for phenanthrene. The presence of 18 and 180 mg/L of the dispersant inhibited the first-order degradation rate by 32-80% for phenanthrene, and 51-85% for pyrene...
January 4, 2017: Chemosphere
https://www.readbyqxmd.com/read/28092765/cytotoxic-genotoxic-and-mutagenic-evaluation-of-surface-waters-from-a-coal-exploration-region
#11
Cynthia Silva Porta, Débora Lemes Dos Santos, Hélio Vieira Bernardes, Bruno Corrêa Bellagamba, Anaí Duarte, Johnny Ferraz Dias, Fernanda Rabaioli da Silva, Mauricio Lehmann, Juliana da Silva, Rafael Rodrigues Dihl
Coal mining generates a considerable amount of waste, which is disposed of in piles or dams near mining sites. As a result, leachates may reach rivers and streams, promoting the wide dispersion of contaminants in solution and as particulate matter. The present study evaluated the cytotoxic, genotoxic, and mutagenic action of surface waters collected around a thermoelectric power plant and the largest mining area in Brazil (Candiota). Four sites in Candiota stream were selected, and samples were collected in winter and summer...
January 6, 2017: Chemosphere
https://www.readbyqxmd.com/read/28092753/immobilization-and-reduction-of-bioavailability-of-lead-in-shooting-range-soil-through-hydrothermal-treatment
#12
Mohammad Nazrul Islam, Jeong-Hun Park
Immobilization of Pb in contaminated soil by hydrothermal treatment (HT) under subcritical conditions was investigated using a lab-scale apparatus. The Pb immobilization was evaluated thorough investigating the transformation of Pb fractions and by single chemical extraction. The results showed that HT and treatment temperature significantly affected the immobilization through redistribution of Pb fractions. The results of bioavailability and eco-toxicity assessment demonstrated a drastic decrease in the bioavailable fraction from 41...
January 13, 2017: Journal of Environmental Management
https://www.readbyqxmd.com/read/28092734/combined-utilization-of-nutrients-and-sugar-derived-from-wheat-bran-for-d-lactate-fermentation-by-sporolactobacillus-inulinus-ybs1-5
#13
Jiahuang Li, Junfei Sun, Bin Wu, Bingfang He
To decrease d-Lactate production cost, wheat bran, a low-cost waste of milling industry, was selected as the sole feedstock. First, the nutrients were recovered from wheat bran by acid protease hydrolysis. Then, cellulosic hydrolysates were prepared from protease-treated samples after acid pretreatment and enzymatic saccharification. The combined use of nutrients and hydrolysates as nitrogen and carbon sources for fermentation by S. inulinus YB1-5 resulted in d-Lactate levels of 99.5g/L, with an average production efficiency of 1...
December 30, 2016: Bioresource Technology
https://www.readbyqxmd.com/read/28092733/enzymatic-synthesis-of-an-ezetimibe-intermediate-using-carbonyl-reductase-coupled-with-glucose-dehydrogenase-in-an-aqueous-organic-solvent-system
#14
Zhi-Qiang Liu, Si-Chuan Dong, Huan-Huan Yin, Ya-Ping Xue, Xiao-Ling Tang, Xiao-Jian Zhang, Jun-Yao He, Yu-Guo Zheng
(4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one ((S)-ET-5) is an important chiral intermediate in the synthesis of chiral side chain of ezetimibe. Recombinant Escherichia coli expressing carbonyl reductase (CBR) was successfully constructed in this study. The total E. coli biomass and the specific activity of recombinant CBR in 5L fermenter culture were 10.9gDCWL(-1) and 14900.3Ug(-1)DCW, respectively. The dual-enzyme coupled biocatalytic process in an aqueous-organic biphasic solvent system was first constructed using p-xylene as the optimal organic phase under optimized reaction conditions, and 150gL(-1) (4S)-3-[5-(4-fluorophenyl)-1,5-dioxophentyl]-4-phenyl-1,3-oxazolidin-2-one (ET-4) was successfully converted to (S)-ET-5 with a conversion of 99...
January 6, 2017: Bioresource Technology
https://www.readbyqxmd.com/read/28092705/o-h-activation-by-an-unexpected-ferryl-intermediate-during-catalysis-by-2-hydroxyethylphosphonate-dioxygenase
#15
Spencer C Peck, Chen Wang, Laura M K Dassama, Bo Zhang, Yisong Guo, Lauren J Rajakovich, J Martin Bollinger, Carsten Krebs, Wilfred A van der Donk
Activation of O-H bonds by inorganic metal-oxo complexes has been documented, but no cognate enzymatic process is known. Our mechanistic analysis of 2-hydroxyethylphosphonate dioxygenase (HEPD), which cleaves the C1-C2 bond of its substrate to afford hydroxymethylphosphonate on the biosynthetic pathway to the commercial herbicide phosphinothricin, uncovered an example of such an O-H-bond-cleavage event. Stopped-flow UV-visible absorption and freeze-quench Mössbauer experiments identified a transient iron(IV)-oxo (ferryl) complex...
January 16, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28092689/three-dimensional-imaging-of-dislocation-dynamics-during-the-hydriding-phase-transformation
#16
A Ulvestad, M J Welland, W Cha, Y Liu, J W Kim, R Harder, E Maxey, J N Clark, M J Highland, H You, P Zapol, S O Hruszkewycz, G B Stephenson
Crystallographic imperfections significantly alter material properties and their response to external stimuli, including solute-induced phase transformations. Despite recent progress in imaging defects using electron and X-ray techniques, in situ three-dimensional imaging of defect dynamics remains challenging. Here, we use Bragg coherent diffractive imaging to image defects during the hydriding phase transformation of palladium nanocrystals. During constant-pressure experiments we observe that the phase transformation begins after dislocation nucleation close to the phase boundary in particles larger than 300 nm...
January 16, 2017: Nature Materials
https://www.readbyqxmd.com/read/28092637/non-invasive-classification-of-breast-microcalcifications-using-x-ray-coherent-scatter-computed-tomography
#17
Bahaa Ghammraoui, Lucretiu M Popescu
We investigate the use of energy dispersive x-ray coherent scatter computed tomography (ED-CSCT) as a non-invasive diagnostic method to differentiate between type I and type II breast calcifications. This approach is sensitive to the differences of composition and internal crystal structure of different types of microcalcifications. The study is carried out by simulating a CSCT system with a scanning pencil beam, considering a polychromatic x-ray source and an energy-resolving photon counting detector. In a first step, the multidimensional angle and energy distributed CSCT data is reduced to the projection-space distributions of only a few components, corresponding to the expected target composition: adipose, glandular tissue, weddellite (calcium oxalate) for type I calcifications, and hydroxyapatite for type II calcifications...
February 7, 2017: Physics in Medicine and Biology
https://www.readbyqxmd.com/read/28092631/optoelectrofluidic-printing-system-for-fabricating-hydrogel-sheets-with-on-demand-patterned-cells-and-microparticles
#18
Hyun Ji Gi, Dongsik Han, Je-Kyun Park
This paper presents a novel optoelectrofluidic printing system that facilitates not only the optoelectrofluidic patterning of microparticles and mammalian cells but also the harvesting of the patterned microparticles encapsulated within poly(ethylene glycol) dicarylate (PEGDA) hydrogel sheets. Although optoelectrofluidic technology has numerous advantages for programmable and on-demand patterning and the feasibility of manipulating single microparticles, practical applications using existing laboratory infrastructure in biological and clinical research fields have been strictly restricted due to the impossibility of recovering the final patterned product...
January 16, 2017: Biofabrication
https://www.readbyqxmd.com/read/28092606/molecular-characterization-and-expression-analysis-of-the-nlr-family-card-containing-five-transcripts-in-the-pig
#19
Q Y Yang, T Chen, Y B Chen, D L Lan
The NOD-like receptor (NLR) family caspase recruitment domain-containing 5 (NLRC5) is one of the newly discovered and largest NLR family members. The NLRC5 has recently received extensive attention because of its important role in regulating innate and adaptive immune responses. The NLRC5 in many vertebrates, such as humans, mice, cattle, and horses, has already been proven and studied. However, the NLRC5 gene characteristics of pigs remain unclear. Thus, we completely cloned the NLRC5 cDNA sequence of the pig using the rapid amplification of cDNA ends(RACE) technology...
December 1, 2016: Polish Journal of Veterinary Sciences
https://www.readbyqxmd.com/read/28092474/novel-histone-deacetylase-6-hdac6-selective-inhibitors-a-patent-evaluation-wo2014181137
#20
Claudia A Simões-Pires, Philippe Bertrand, Muriel Cuendet
The invention described in this patent (WO2014181137) is related to hydroxamic acid derivatives with inhibitory activity towards histone deacetylases (HDACs), their synthetic process and pharmaceutical formulations, as well as a method for treating patients suffering from a list of selected tumoral, inflammatory, cardiac and chronic disorders. HDACs are known to deacetylate histones and other proteins, which makes HDAC inhibitors able to affect cell survival, cell signaling, transport, and gene expression. Those effects have been associated to the therapeutic success of HDAC inhibitors...
January 16, 2017: Expert Opinion on Therapeutic Patents
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