320498

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Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk).

Giulia Caron et al.

Journal of medicinal chemistry, 48(9), 3269-3279 (2005-04-29)

Growing interest in the use of both the logarithm of the partition coefficient of the neutral species in the alkane/water system (log P(N)(alk)) and the difference between log P(N)(oct) (the logarithm of the partition coefficient of the neutral species in

Enhanced Antitumor Efficacy and Reduced Toxicity of Docetaxel Loaded Estradiol Functionalized Stealth Polymeric Nanoparticles.

Sanyog Jain et al.

Molecular pharmaceutics, 12(11), 3871-3884 (2015-09-17)

In spite of extensive research over the decades, breast cancer treatment is still a major challenge due to nonspecific distribution of the chemotherapeutics. This void can be filled by restricting the distribution of chemotherapeutics toward the cancerous cells. In the

Gambierol inhibition of voltage-gated potassium channels augments spontaneous Ca2+ oscillations in cerebrocortical neurons.

Zhengyu Cao et al.

The Journal of pharmacology and experimental therapeutics, 350(3), 615-623 (2014-06-25)

Gambierol is a marine polycyclic ether toxin produced by the marine dinoflagellate Gambierdiscus toxicus and is a member of the ciguatoxin toxin family. Gambierol has been demonstrated to be either a low-efficacy partial agonist/antagonist of voltage-gated sodium channels or a

Theoretical investigation on ruthenium tetraazaporphyrin as potential nitric oxide carrier in biological systems.

José M M Lima et al.

Journal of molecular modeling, 19(4), 1727-1737 (2013-01-09)

Nitric oxide (NO) is an important chemical compound involved in many physiological and pathological processes in living organisms. However, nitric oxide is a very reactive radical that needs to be carried through organisms to reach the desired biological target. With

Altered peptide ligands revisited: vaccine design through chemically modified HLA-A2-restricted T cell epitopes.

Rieuwert Hoppes et al.

Journal of immunology (Baltimore, Md. : 1950), 193(10), 4803-4813 (2014-10-15)

Virus or tumor Ag-derived peptides that are displayed by MHC class I molecules are attractive starting points for vaccine development because they induce strong protective and therapeutic cytotoxic T cell responses. In thus study, we show that the MHC binding

Metabolomic analysis of lung epithelial secretions in rats: an investigation of bronchoalveolar lavage fluid by GC-MS and FT-IR.

Wajhul Qamar et al.

Experimental lung research, 40(9), 460-466 (2014-08-26)

Rat bronchoalveolar lavage fluid (BALF) metabolome can be used to obtain valuable, precise, and accurate information about underlying lung conditions in an experiment. The present study focuses on the evaluation of the lung epithelium metabolome in a rat model using

Surface charge switching nanoparticles for magnetic resonance imaging.

Dong Jin Lee et al.

International journal of pharmaceutics, 471(1-2), 127-134 (2014-05-27)

In this study, polypeptide-based nanoparticles [constituted using poly(L-lysine) coupled with deoxycholic acid (DOCA) and conjugated with 2,3-dimethylmaleic acid (DMA)] have high tumor selectivity once electrostatically switched by the acidic milieu of solid tumors. These nanoparticles exhibited a significantly increased in

Lignin Modification for Biopolymer/Conjugated Polymer Hybrids as Renewable Energy Storage Materials.

Ting Yang Nilsson et al.

ChemSusChem, 8(23), 4081-4085 (2015-10-29)

Lignin derivatives, which arise as waste products from the pulp and paper industry and are mainly used for heating, can be used as charge storage materials. The charge storage function is a result of the quinone groups formed in the

Candidate selection and preclinical evaluation of N-tert-butyl isoquine (GSK369796), an affordable and effective 4-aminoquinoline antimalarial for the 21st century.

Paul M O'Neill et al.

Journal of medicinal chemistry, 52(5), 1408-1415 (2009-02-19)

N-tert-Butyl isoquine (4) (GSK369796) is a 4-aminoquinoline drug candidate selected and developed as part of a public-private partnership between academics at Liverpool, MMV, and GSK pharmaceuticals. This molecule was rationally designed based on chemical, toxicological, pharmacokinetic, and pharmacodynamic considerations and

Hetero diels-alder chemistry for the functionalization of single-walled carbon nanotubes with cyclopentadienyl end-capped polymer strands.

Nicolas Zydziak et al.

Macromolecular rapid communications, 34(8), 672-680 (2013-03-19)

Single-walled carbon nanotubes (SWCNTs) are pre-functionalized with a pyridinyl-based dithioester to undergo a hetero Diels-Alder (HDA) reaction with cyclopentadienyl end-capped poly(methyl)methacrylate (Mn = 2700 g mol(-1) , PDI = 1.14). Fourier transform infrared spectroscopy, thermogravimetric analysis, elemental analysis (EA), and

Pharmacokinetics and metabolism of nifedipine.

K D Raemsch et al.

Hypertension (Dallas, Tex. : 1979), 5(4 Pt 2), II18-II24 (1983-07-01)

Nifedipine is almost completely absorbed from the gastrointestinal tract as shown by plasma levels after sublingual, oral, and rectal administration. Because of presystemic metabolism, the bioavailability is about 56% to 77%. After oral administration of 10 mg, the mean plasma

Hydrogen-bonding linkage of thymidine derivatives with carboxylic acid and pyridyl groups in a crystalline state.

Junichi Hoshino et al.

Journal of nanoscience and nanotechnology, 13(7), 4593-4600 (2013-08-02)

Thymidine derivatives with carboxylic acid and pyridyl groups were synthesized for constructing one-dimensional network structure based on hydrogen bonding in crystalline state. The solid sate structures and hydrogen bonding networks of the thymidine derivatives were characterized by single X-ray diffraction

Metabolite profiling for the identification of altered metabolic pathways in Alzheimer's disease.

Raúl González-Domínguez et al.

Journal of pharmaceutical and biomedical analysis, 107, 75-81 (2015-01-13)

Gas chromatography coupled to mass spectrometry is the most frequent tool for metabolomic profiling of low molecular weight metabolites. Its suitability in health survey is beyond doubt, given that primary metabolites involved in central pathways of metabolism are usually altered

Bioconjugation with stable luminescent lanthanide(III) chelates comprising pyridine subunits.

Jari Hovinen et al.

Bioconjugate chemistry, 20(3), 404-421 (2008-12-17)

The use of long-lifetime emitting lanthanide(III) chelate labels or probes together with time-resolved fluorometry in detection provides a method to generate sensitive bioaffinity assays. However, the use of stable chelates demands very complicated optimization of the chelate structure. A great

Synthesis and X-ray crystal structure of isomeric pyridine-based leuco-TAM dyes, 2,2-(2-(pyridinyl)propane-1,3-diylidene)bis(5-chloro-1,3,3-trimethyl indoline) derivatives and unusual stability of 4-pyridinyl compound.

So-Young Ma et al.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 113, 261-267 (2013-06-06)

The solid-state structures and unequivocal stereochemistries of isomeric pyridine-based leuco-triarylmethane (LTAM) dyes 2,2'-(2-(pyridin-4 or 3-yl)propane-1,3-diylidene)bis(5-chloro-1,3,3-trimethylindoline) derivatives were established by X-ray crystallography. Surprisingly, the EE isomer was formed for the 4-pyridinyl compound, whereas the 3-pyridinyl compound formed ZE isomers. In addition

Modular pyridine synthesis from oximes and enals through synergistic copper/iminium catalysis.

Ye Wei et al.

Journal of the American Chemical Society, 135(10), 3756-3759 (2013-02-27)

We describe here a [3+3]-type condensation reaction of O-acetyl ketoximes and α,β-unsaturated aldehydes that is synergistically catalyzed by a copper(I) salt and a secondary ammonium salt (or amine). This redox-neutral reaction allows modular synthesis of a variety of substituted pyridines

Gas chromatography-mass spectrometry-based metabolite profiling of Salmonella enterica serovar Typhimurium differentiates between biofilm and planktonic phenotypes.

Hui San Wong et al.

Applied and environmental microbiology, 81(8), 2660-2666 (2015-02-01)

The aim of this study was to utilize gas chromatography coupled with mass spectrometry (GC-MS) to compare and identify patterns of biochemical change between Salmonella cells grown in planktonic and biofilm phases and Salmonella biofilms of different ages. Our results

Si-H activation in an iridium nitrido complex--a mechanistic and theoretical study.

Daniel Sieh et al.

Journal of the American Chemical Society, 135(10), 3971-3982 (2013-02-26)

Si-H activation in triethyl- and triarylsilanes by a square-planar pyridine-diimine iridium complex with a terminal nitrido unit leads to the corresponding silyl amido complexes, which were unambiguously characterized by X-ray crystallography. Based on detailed combined kinetic and theoretical studies (DFT)

Structure determination of an interstrand-type cis-anti cyclobutane thymine dimer produced in high yield by UVB light in an oligodeoxynucleotide at acidic pH.

Dian G T Su et al.

Journal of the American Chemical Society, 130(34), 11328-11337 (2008-08-06)

UVB irradiation of DNA produces photodimers in adjacent DNA bases and on rare occasions in nonadjacent bases. UVB irradiation (312 nm) of d(GTATCATGAGGTGC) gave rise to an unknown DNA photoproduct in approximately 40% yield at acidic pH of about 5.

Synthesis, Crystal Structure, Absolute Configuration and Antitumor Activity of the Enantiomers of 5-Bromo-2-chloro-N-(1-phenylethyl)pyridine-3-sulfonamide.

Zhixu Zhou et al.

Molecules (Basel, Switzerland), 20(11), 20926-20938 (2015-11-28)

Pyridinesulfonamide is an important fragment which has a wide range of applications in novel drugs. R- and S-isomers of 5-bromo-2-chloro-N-(1-phenylethyl)pyridine-3-sulfonamide have been synthesized, and the stereostructures have been researched. Single crystals of both compounds were obtained for X-ray analysis, and

Reactions between atomic chlorine and pyridine in solid para-hydrogen: infrared spectrum of the 1-chloropyridinyl (C5H5N-Cl) radical.

Prasanta Das et al.

The Journal of chemical physics, 138(5), 054307-054307 (2013-02-15)

With infrared absorption spectra we investigated the reaction between Cl atom and pyridine (C(5)H(5)N) in a para-hydrogen (p-H(2)) matrix. Pyridine and Cl(2) were co-deposited with p-H(2) at 3.2 K; a planar C(5)H(5)N-Cl(2) complex was identified from the observed infrared spectrum

Structure of an Amino Acid-Decorated Exopolysaccharide Secreted by a Vibrio alginolyticus Strain.

Sophie Drouillard et al.

Marine drugs, 13(11), 6723-6739 (2015-11-04)

Vibrio alginolyticus (CNCM I-4994) secretes an exopolysaccharide that can be used as an ingredient in cosmetic applications. The structure was resolved using chromatography and one- and two-dimensional NMR spectroscopy experiments. The results show that the carbohydrate backbone is made of

Polylactide-based paclitaxel-loaded nanoparticles fabricated by dispersion polymerization: characterization, evaluation in cancer cell lines, and preliminary biodistribution studies.

Simeon K Adesina et al.

Journal of pharmaceutical sciences, 103(8), 2546-2555 (2014-06-26)

The macromonomer method was used to prepare cross-linked, paclitaxel-loaded polylactide (PLA)-polyethylene glycol (stealth) nanoparticles using free-radical dispersion polymerization. The method can facilitate the attachment of other molecules to the nanoparticle surface to make it multifunctional. Proton nuclear magnetic resonance and

GC/MS technique and AMDIS software application in identification of hydrophobic compounds of grasshoppers' abdominal secretion (Chorthippus spp.).

Magdalena Buszewska-Forajta et al.

Journal of pharmaceutical and biomedical analysis, 102, 331-339 (2014-12-03)

The automated mass spectral deconvolution and identification system (AMDIS) is a modern analytical tool, mostly used as a data processing method in environmental studies. The most attractive feature of that software is a fast, automatic data processing, which includes removal

Metabolomic analysis of avocado fruits by GC-APCI-TOF MS: effects of ripening degrees and fruit varieties.

E Hurtado-Fernández et al.

Analytical and bioanalytical chemistry, 407(2), 547-555 (2014-11-10)

In order to investigate avocado fruit ripening, nontargeted GC-APCI-TOF MS metabolic profiling analyses were carried out. Principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) were used to explore the metabolic profiles from fruit samples of 13 varieties

Determination of polar organic compounds in atmospheric aerosols by gas chromatography with ion trap tandem mass spectrometry.

Marco Visentin et al.

Journal of separation science, 37(13), 1561-1569 (2014-04-12)

A gas chromatography with ion trap mass spectrometry method has been developed and validated for the analysis of 27 polar organic compounds in atmospheric aerosols. The target analytes were low-molecular-weight carboxylic acids and methoxyphenols, as relevant markers of source emissions

Metabolic flux pattern of glucose utilization by Xanthomonas campestris pv. campestris: prevalent role of the Entner-Doudoroff pathway and minor fluxes through the pentose phosphate pathway and glycolysis.

Sarah Schatschneider et al.

Molecular bioSystems, 10(10), 2663-2676 (2014-07-30)

The well-studied plant pathogenic bacterium Xanthomonas campestris pv. campestris (Xcc) synthesizes the biotechnologically important polysaccharide xanthan gum, which is also regarded as a virulence factor in plant interactions. In Xcc, sugars like glucose are utilized as a source to generate

Accumulation of d-glucose from pentoses by metabolically engineered Escherichia coli.

Tian Xia et al.

Applied and environmental microbiology, 81(10), 3387-3394 (2015-03-10)

Escherichia coli that is unable to metabolize d-glucose (with knockouts in ptsG, manZ, and glk) accumulates a small amount of d-glucose (yield of about 0.01 g/g) during growth on the pentoses d-xylose or l-arabinose as a sole carbon source. Additional

Matrix solid-phase dispersion of polybrominated diphenyl ethers and their hydroxylated and methoxylated analogues in lettuce, carrot and soil.

A Iparraguirre et al.

Journal of chromatography. A, 1360, 57-65 (2014-08-19)

In the present work, a novel analytical method for the simultaneous determination of ten polybrominated diphenyl ethers (PBDEs), eight methoxylated PBDEs (MeO-PBDEs) and seven hydroxylated PBDEs (OH-PBDEs) in soil, lettuce and carrot samples was developed. The procedure was based on

Method validation for preparing urine samples for downstream proteomic and metabolomic applications.

Wim Ammerlaan et al.

Biopreservation and biobanking, 12(5), 351-357 (2014-10-08)

Formal validation of methods for biospecimen processing in the context of accreditation in laboratories and biobanks is lacking. A protocol for processing of a biospecimen (urine) was validated for fitness-for-purpose in terms of key downstream endpoints. Urine processing was optimized

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