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https://www.readbyqxmd.com/read/28734179/computational-analysis-for-the-determination-of-deleterious-nssnps-in-human-mthfd1-gene
#1
Mansi Desai, J B Chauhan
Single nucleotide polymorphisms (SNPs) are the most common genetic polymorphisms and play a major role in many inherited diseases. Methylenetetrahydrofolate dehydrogenase 1 (MTHFD1) is one of the enzymes involved in folate metabolism. In the present study, the functional and structural consequences of nsSNPs of human MTHFD1 gene was analyzed using various computational tools like SIFT, PolyPhen2, PANTHER, PROVEAN, SNAP2, nsSNPAnalyzer, PhD-SNP, SNPs&GO, I-Mutant, MuPro, ConSurf, InterPro, NCBI Conserved Domain Search tool, ModPred, SPARKS-X, RAMPAGE, FT Site and PyMol...
July 11, 2017: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/28732164/electrochemical-intercalation-of-mg-2-into-anhydrous-and-hydrated-crystalline-tungsten-oxides
#2
Ruocun Wang, Ching-Chang Chung, Yang Liu, Jacob L Jones, Veronica Augustyn
The reversible intercalation of multivalent cations, especially Mg(2+), into a solid-state electrode is an attractive mechanism for next-generation energy storage devices. These reactions typically exhibit poor kinetics due to a high activation energy for interfacial charge-transfer and slow solid-state diffusion. Interlayer water in V2O5 and MnO2 has been shown to improve Mg(2+) intercalation kinetics in non-aqueous electrolytes. Here, the effect of structural water on Mg(2+) intercalation in non-aqueous electrolytes is examined in crystalline WO3 and the related hydrated and layered WO3·nH2O (n = 1, 2)...
July 21, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28732132/entrapment-of-amino-acids-in-gas-phase-surfactant-assemblies-the-case-of-tryptophan-confined-in-positively-charged-1r-2s-dodecyl-2-hydroxy-1-methyl-2-phenylethyl-dimethylammonium-bromide-aggregates
#3
David Bongiorno, Valentina Calabrese, Leopoldo Ceraulo, Serena Indelicato, Vincenzo Turco Liveri
The ability of positively charged aggregates of the surfactant (1R,2S)-Dodecyl(2-hydroxy-1-methyl-2-phenylethyl)dimethylammonium bromide (DMEB) to incorporate D- or L-tryptophan in the gas-phase has been investigated by electrospray ion mobility mass spectrometry (ESI-IM-MS). Strongly impacted by the pH of the electrosprayed solutions, both protonated (T(+) ) and deprotonated (T(-) ) tryptophan are effectively included into the aggregates whereas, tryptophan in zwitterionic (T(0) ) form is practically absent in singly charged DMEB aggregates but can be found in multiply charged ones...
July 21, 2017: Journal of Mass Spectrometry: JMS
https://www.readbyqxmd.com/read/28732072/placental-peptides-metabolism-and-maternal-factors-as-predictors-of-risk-of-gestational-diabetes-in-pregnant-women-a-case-control-study
#4
Robert Amadu Ngala, Linda Ahenkorah Fondjo, Peter Gmagna, Frank Naku Ghartey, Martin Akilla Awe
BACKGROUND: Gestational diabetes is a risk factor for perinatal complications; include shoulder dystocia, birth injuries such as bone fractures and nerve palsies. It is associated with later development of type 2 diabetes, the risk of macrosomia and other long-term health effects of infants born to diabetic mothers. The study assesses placental peptides and maternal factors as potential predictors of gestational diabetes among pregnant women. MATERIAL AND METHODS: A total of 200 pregnant women were recruited for the study, 150 pregnant women without pre gestational diabetes including 50 women with low risk factors of diabetes as controls and 50 other pregnant women with pregestational diabetes as control...
2017: PloS One
https://www.readbyqxmd.com/read/28732060/formation-of-singlet-oxygen-by-decomposition-of-protein-hydroperoxide-in-photosystem-ii
#5
Vinay Pathak, Ankush Prasad, Pavel Pospíšil
Singlet oxygen (1O2) is formed by triplet-triplet energy transfer from triplet chlorophyll to O2 via Type II photosensitization reaction in photosystem II (PSII). Formation of triplet chlorophyll is associated with the change in spin state of the excited electron and recombination of triplet radical pair in the PSII antenna complex and reaction center, respectively. Here, we have provided evidence for the formation of 1O2 by decomposition of protein hydroperoxide in PSII membranes deprived of Mn4O5Ca complex...
2017: PloS One
https://www.readbyqxmd.com/read/28731693/isolable-bis-triarylamine-dications-analogues-of-thiele-s-chichibabin-s-and-m%C3%A3-ller-s-hydrocarbons
#6
Gengwen Tan, Xinping Wang
Since the pioneering work by Thiele and Chichibabin, who synthesized the first diradicals bridged by phenylene and biphenylene groups in 1904 and 1907, respectively, numerous efforts have been devoted to synthesizing stable diradicals during the last few decades, and several strategies have been developed to stabilize these highly reactive diradicals. In this Account, we describe the synthesis and characterization of isolable bis(triarylamine) dications, nitrogen analogues of Thiele's, Chichibabin's, and Müller's hydrocarbons, which represent facilely accessible, stable diradicals by replacing carbinyl centers with isoelectronic aminium centers...
July 21, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28731685/lipophilic-polycation-vehicles-display-high-plasmid-dna-delivery-to-multiple-cell-types
#7
Yaoying Wu, Adam E Smith, Theresa M Reineke
A class of cationic poly(alkylamidoamine)s (PAAAs) containing lipophilic methylene linkers were designed and examined as in vitro plasmid DNA (pDNA) delivery agents. The PAAAs were synthesized via step-growth polymerization between a diamine monomer and each of four different diacid chloride monomers with varying methylene linker lengths, including glutaryl chloride, adipoyl chloride, pimeloyl chloride, and suberoyl chloride, which served to systematically increase the lipophilicity of the polymers. The synthesized polymers successfully complexed with pDNA in reduced serum medium at N/P ratios of 5 and greater, resulting in polyplexes with hydrodynamic diameters of approximately 1 μm...
July 21, 2017: Bioconjugate Chemistry
https://www.readbyqxmd.com/read/28731622/mechanistic-modeling-based-pat-implementation-for-ion-exchange-process-chromatography-of-charge-variants-of-monoclonal-antibody-products
#8
Vijesh Kumar, Anurag S Rathore
Process chromatography is typically used to remove product related impurities and variants that have very similar physicochemical properties to the product. Baseline separation may not be achieved in most cases due to high protein loading and thus, pooling of the elution peak can be challenging for maximizing yield and achieving consistency in product quality. Batch-to-batch variability in quality of the feed material also occurs in commercial manufacturing. Mechanistic modeling of process chromatography, though non-trivial, can be an enabler for implementation of Process Analytical Technology...
July 21, 2017: Biotechnology Journal
https://www.readbyqxmd.com/read/28731354/anionic-surfactants-on-anionic-substrate-monovalent-cation-binding
#9
Finian J Allen, Lucy Griffin, Richard M Alloway, Philipp Gutfreund, Seung Yeon Lee, Chris Leslie Truscott, Rebecca J L Welbourn, Mary H Wood, Stuart Matthew Clarke
Neutron reflectometry has been used to study the adsorption of the anionic surfactant bis(2-ethylhexyl) sulfosuccinate cesium salt (CsAOT) on the anionic surface of mica. Evidence of significant adsorption is reported. The adsorption is reversible and changes little with pH. This somewhat unexpected adsorption behaviour of an anionic molecule on an anionic surface is discussed in terms of recent models for surfactant adsorption such as cation bridging, where adsorption has been reported with the divalent ion calcium but not previously observed with monovalent ions...
July 21, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28731330/mapping-functionally-important-residues-in-the-na-dicarboxylate-cotransporter-nadc1
#10
Claire Colas, Avner Schlessinger, Ana M Pajor
Transporters from the SLC13 family couple the transport of 2-4 Na+ ions with a di- or tricarboxylate, such as succinate or citrate. We have previously modeled mammalian SLC13 members including the Na+/dicarboxylate cotransporter NaDC1 (SLC13A2), based on a structure of the bacterial homolog VcINDY in an inward-facing conformation with one sodium ion bound at the Na1 site. In the present study, we modeled the outward-facing conformation of the rabbit and human NaDC1 (rbNaDC1 and hNaDC1) using an outward-facing model of VcINDY as a template, and identified residues in or near the putative Na2 and Na3 cation binding sites...
July 21, 2017: Biochemistry
https://www.readbyqxmd.com/read/28731327/donor-acceptor-properties-of-a-single-molecule-altered-by-on-surface-complex-formation
#11
Tobias Meier, Rémy Pawlak, Shigeki Kawai, Yan Geng, Xunshan Liu, Silvio Decurtins, Prokop Hapala, Alexis Baratoff, Shi-Xia Liu, Pavel Jelinek, Ernst Meyer, Thilo Glatzel
Electron donor-acceptor molecules are of outstanding interest in molecular electronics and organic solar cells for their intramolecular charge transfer controlled via electrical or optical excitation. The preservation of their electronic character in the ground state upon adsorption on a surface is cardinal for their implementation in such single-molecule devices. Here, we investigate by atomic force microscopy and scanning tunneling microscopy a prototypical system consisting of a π-conjugated tetrathiafulvalene-fused dipyridophenazine molecule adsorbed on thin NaCl films on Cu(111)...
July 21, 2017: ACS Nano
https://www.readbyqxmd.com/read/28731325/bioinspired-and-biomimetic-agnps-gentamicin-embedded-silk-fibroin-coatings-for-robust-antibacterial-and-osteogenetic-applications
#12
Wenhao Zhou, Zhaojun Jia, Pan Xiong, Jianglong Yan, Yangyang Li, Ming Li, Yan Cheng, Yufeng Zheng
With the progressively increasing demand for orthopedic Ti implants, the balance realization between two primary complications restricting implants applications is imperative needed to be solved that the lack of bone tissue integration and biomedical device-associated infections (BAI), where emergence of multi-resistance bacteria make it worse. Notably, a combination of silver nanoparticles (AgNPs) and a kind of antibiotic can synergistically inhibit bacterial growth, where low concentration of AgNPs has been confirmed to promote the proliferation and osteogenesis of osteoblasts...
July 21, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28731261/structural-insights-for-the-borates-with-anion-templated-open-framework-configuration-asymmetric-k2bab16o26-vs-centrosymmetric-k3csb20o32-and-na2m2nb18o30-m-rb-cs-n-ba-pb
#13
Miriding Mutailipu, Min Zhang, Xin Su, Zhihua Yang, Yanna Chen, Shilie Pan
Five new mixed-metal borates, namely, K2BaB16O26, K3CsB20O32, Na2Cs2BaB18O30, Na2Rb2PbB18O30, and Na2Cs2PbB18O30 were synthesized using the high-temperature solution method. Those structures were characterized by single-crystal X-ray diffraction, and the B-O configurations of them are shown to feature complicated three-dimensional (3D) open-framework structures with different types of channels. For all the five compounds, the frameworks can be reduced into four-connected (4-c) uninodal net with sra-, dia- and nbo-type topology by assigning the [B5O10]5- and [B3O7]5- clusters as basic nodes...
July 21, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28731145/piezo1-protein-induces-the-apoptosis-of-human-osteoarthritis-derived-chondrocytes-by-activating-caspase-12-the-signaling-marker-of-er-stress
#14
Xiao-Fei Li, Zhao Zhang, Zhu-Ke Chen, Zhao-Wei Cui, Hai-Ning Zhang
The present study was carried out to determine whether the mechanically activated cation channel Piezo1 protein plays a role as a signaling pathway which causes the apoptosis of human chondrocytes. The chondrocytes were isolated, cultured, and then subjected to mechanical stretch force for 0, 2, 12, 24 and 48 h, respectively. The expression levels of Piezo1 and the apoptosis-related protein caspase-12 were assessed by reverse transcription-quantitative polymerase chain reaction, as well as the apoptosis-related genes, B cell lymphoma/leukemia-2 (Bcl-2), Bcl-associated X protein (Bax) and Bcl-2-associated death promoter (BAD)...
July 19, 2017: International Journal of Molecular Medicine
https://www.readbyqxmd.com/read/28731114/ru-ii-pta-and-mpta-complexes-with-n2-donor-ligands-bipyridyl-and-phenanthroline-and-their-antiproliferative-activities-on-human-multiple-myeloma-cell-lines
#15
Aleksandra Wołoszyn, Claudio Pettinari, Riccardo Pettinari, Gretta Veronica Badillo Patzmay, Anna Kwiecień, Giulio Lupidi, Massimo Nabissi, Giorgio Santoni, Piotr Smoleński
A series of novel ruthenium(ii) 2,2'-bipyridyl (bpy) and 1,10-phenanthroline (phen) derivatives containing PTA (1,3,5-triaza-7-phosphaadamantane) or mPTA (N-methyl-1,3,5-triaza-7-phosphaadamantane cation) have been synthesized and fully characterized. Three types of complexes have been obtained, neutral [Ru(N-N)(PTA)2Cl2] (1, N-N = bpy and 4, N-N = phen), monocationic [Ru(N-N)(PTA)3Cl][Cl] (2, N-N = bpy and 5, N-N = phen) and dicationic [Ru(N-N)(mPTA)Cl2][BF4]2 (3, N-N = bpy and 6, N-N = phen). The solid-state structures of four complexes have been determined by single-crystal X-ray diffraction...
July 21, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28731099/novel-phosphorescent-cationic-iridium-iii-complexes-with-o-carboranylation-on-the-ancillary-n-n-ligand
#16
Xiang Li, Yongheng Yin, Hong Yan, Changsheng Lu, Qiang Zhao
A novel series of heteroleptic iridium complexes with 2-phenyl-pyridine as a main ligand and carborane-functionalized 2,2'-bipyridine as an ancillary ligand were synthesized, and characterized as [Ir(ppy)2(By)]PF6 (where ppy is 2-phenyl-pyridine, By is 5-(2-R-Cb)-2,2'-bipyridine, R = H (2a), CH3 (2b), Ph (2c), iPr (2d) and iBu (2e), or By is 4-(2-R-Cb)-2,2'-bipyridine while R = H (3a), CH3 (3b), Ph (3c), iPr (3d) and iBu (3e), Cb = o-carboran-1-yl). The R groups and the substitution sites of carborane on the pyridine ring have caused differences in the emission properties of these complexes...
July 21, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28731094/assembly-and-dichroism-of-a-four-component-halogen-bonded-metal-organic-cocrystal-salt-solvate-involving-dicyanoaurate-i-acceptors
#17
Jan-Constantin Christopherson, Karlie P Potts, Oleksandr S Bushuyev, Filip Topić, Igor Huskić, Kari Rissanen, Christopher J Barrett, Tomislav Friščić
We describe the use of dicyanoaurate ions as linear ditopic metal-organic acceptors for the halogen bond-driven assembly of a dichroic metal-organic cocrystal based on azobenzene chromophores. Structural analysis by single crystal X-ray diffraction revealed that the material is a four-component solid, consisting of anticipated anionic metal-organic halogen-bonded chains based on dicyanoaurate ions, as well as complex potassium-based cations and discrete molecules of the crown ether 15-crown-5. Importantly, the structural analysis revealed the parallel alignment of the halogen-bonded chains required for dichroic behaviour, confirming that crystal engineering principles developed for the design of halogen-bonded dichroic organic cocrystals are also applicable to metal-based structures...
July 21, 2017: Faraday Discussions
https://www.readbyqxmd.com/read/28731091/developing-force-fields-when-experimental-data-is-sparse-amber-gaff-compatible-parameters-for-inorganic-and-alkyl-oxoanions
#18
Sadra Kashefolgheta, Ana Vila Verde
We present a set of Lennard-Jones parameters for classical, all-atom models of acetate and various alkylated and non-alkylated forms of sulfate, sulfonate and phosphate ions, optimized to reproduce their interactions with water and with the physiologically relevant sodium, ammonium and methylammonium cations. The parameters are internally consistent and are fully compatible with the Generalized Amber Force Field (GAFF), the AMBER force field for proteins, the accompanying TIP3P water model and the sodium model of Joung and Cheatham...
July 21, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28730958/engineering-synergistically-active-and-bioavailable-cost-effective-medicines-for-neglected-tropical-diseases-the-role-of-excipients
#19
Dolores R Serrano, Aikaterini Lalatsa, M Auxiliadora Dea-Ayuela
Leishmaniasis is a neglected tropical disease responsible for the ninth largest disease burden in the world threatening 350 million people mostly in developing countries. The lack of efficacy, severe adverse effects, long duration, high cost and parenteral administration of the current therapies result in poor patient compliance and emergence of resistance. Leishmaniasis' unmet need for safer, affordable and more effective treatments is only partly addressed by today's global health product pipeline that focuses on products amenable to rapid clinical development, mainly by reformulating or repurposing existing drugs for new uses...
July 19, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28730856/in-vitro-drug-drug-interactions-of-budesonide-inhibition-and-induction-of-transporters-and-cytochrome-p450-enzymes
#20
Nancy Chen, Donghui Cui, Qing Wang, Zhiming Wen, Richard D Finkelman, Devin Welty
1. Budesonide is a glucocorticoid used in the treatment of several respiratory and gastrointestinal inflammatory diseases. Glucocorticoids have been demonstrated to induce cytochrome P450 (CYP) 3A and the efflux transporter P-glycoprotein (P-gp). This study aimed to evaluate the potential of budesonide to act as a perpetrator or a victim of transporter- or CYP-mediated drug-drug interactions (DDIs). 2. In vitro studies were conducted for P-gp, breast cancer resistance protein and organic anion and cation transporters (OATP1B1, OATP1B3, OAT1, OAT3, OCT2) in transporter-transfected cells...
July 21, 2017: Xenobiotica; the Fate of Foreign Compounds in Biological Systems
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