Multiple linear regression models for predicting the n‑octanol/water partition coefficients in the SAMPL7 blind challenge

Journal of Computer-Aided Molecular Design - A multiple linear regression model called MLR-3 is used for predicting the experimental n-octanol/water partition coefficient (log PN) of 22...     

Purification and Applications of a Lectin from the Mushroom Gymnopilus spectabilis

A lectin was isolated from fruiting bodies of the mushroom Gymnopilus spectabilis (GSL) by ionic exchange chromatography. The lectin agglutinates mouse red cells exhibiting broad specificity towards several monosaccharides including the N-acetylneuraminic acid. Agglutination was also inhibited by the glycoproteins: fetuin, lactoferrin, and recombinant erythropoietin. GSL is a glycoprotein possessing 16 % of carbohydrates; the SDS-PAGE showed two bands with molecular mass of 52.1 and 64.4 kDa. Isoelectric focusing displayed microheterogeneity, with two bands at pIs 5.1 and 5.3. The lectin was stable between pH 2 and pH 8 while at pH 10, the agglutination decayed to 50 % of initial activity. Incubation at 40 and 80 °C led to 50 and 100 % loss in activity of the lectin, respectively. Synthesized GSL-Sepharose interacts with serum pregnant mare gonadotropin, and at least two subpopulations of this glycoprotein were separated. There was no interaction between transferrin and soluble GSL while a partial recognition was achieved with GSL-Sepharose. The terminal sialic acid seems to play an active role in modifying the interaction with GSL, depending if the lectin is in a soluble or immobilized form. The purified lectin inhibited in vitro the growth of Staphylococcus aureus and Aspergillus niger.     

N,N,N-Tris(tert-butoxycarbonyl)-l-arginine: five isoforms whose obtainment depends on procedure and scrupulous NMR confirmation of their structures

Research on Chemical Intermediates - l-arginine is often covalently linked to vectors for gene or drug delivery as a means of increasing their transfection activity and reducing toxicity. This...     

Underpotential deposition and involved alloy formation of cadmium on silver particles modified HOPG substrates

Cadmium underpotential deposition (UPD) on Ag particles modified highly ordered pyrolytic graphite (HOPG) surfaces, and the involved alloy formation were studied by conventional electrochemical techniques. Voltammetric results indicated that the Cd UPD followed an adsorption behavior different from that observed for massive Ag electrodes and Ag particles supported on vitreous carbon. Nanometer-sized bimetallic Cd–Ag particles were characterized by ex situ atomic force microscopy (AFM). Initially, AFM images show Ag deposits of similar size distributed preferably on HOPG step edges. No remarkable morphological changes are observed on the surface after the subsequent Cd deposition, suggesting that the Cd particles are deposited selectively over the Ag crystals. From the analysis of desorption spectra, employing different polarization times, and density functional theory (DFT) calculations, the formation of a Cd–Ag surface alloy could be inferred.     

HPLC-F analysis of melatonin and resveratrol isomers in wine using an SPE procedure

An original analytical method has been developed for the determination of the antioxidants trans-resveratrol (t-RSV) and cis-resveratrol (c-RSV) and of melatonin (MLT) in red and white wine. The method is based on HPLC coupled to fluorescence detection. Separation was obtained by using a RP column (C8, 150 mm x 4.6 mm id, 5 mum) and a mobile phase composed of 79% aqueous phosphate buffer at pH 3.0 and 21% ACN. Fluorescence intensity was monitored at lambda = 386 nm while exciting at lambda = 298 nm, mirtazapine was used as the internal standard. A careful pretreatment of wine samples was developed, using SPE with C18 cartridges (100 mg, 1 mL). The calibration curves were linear over the following concentration ranges: 0.03-5.00 ng/mL for MLT, 3-500 ng/mL for t-RSV and 1-150 ng/mL for c-RSV. The LOD values were 0.01 ng/mL for MLT, 1 ng/mL for t-RSV and 0.3 ng/mL for c-RSV. Precision data, as well as extraction yield and sample purification results, were satisfactory. Thus, the method seems to be suitable for the analysis of MLT and resveratrol isomers in wine samples. Moreover, wine total polyphenol content and antioxidant activity were evaluated.     

Volatile components of Discaria americana Gillies & Hook (Rhamnaceae)

The volatile fraction from aerial parts (flowers, stems and leaves) of Discaria americana Gillies & Hook (Rhamnaceae) was obtained by hydrodistillation and the chemical composition of this oil was determined by gas chromatography and gas chromatography-mass spectrometry. The major constituents resulted to be 4-methylphenol (15.5%), eugenol (11%), 3-methylindole (9.7%) and alpha-terpineol (6.2%). The essential oil of this plant displayed strong antioxidant activity (DPPH assay) that could be explained by the presence of active compounds like eugenol, 4-methylphenol, alpha-terpineol, linalool, thymol and cis-nerolidol.     

A solution to the Baer splitting problem

Let be a commutative domain. We prove that an -module is projective if and only if for any torsion module . This answers in the affirmative a question raised by Kaplansky in 1962.

     

Crystalline protein domains and lipid bilayer vesicle shape transformations

Cellular membranes can take on a variety of shapes to assist biological processes including endocytosis. Membrane-associated protein domains provide a possible mechanism for determining membrane curvature. We study the effect of tethered streptavidin protein crystals on the curvature of giant unilamellar vesicles (GUVs) using confocal, fluorescence, and differential interference contrast microscopy. Above a critical protein concentration, streptavidin domains align and percolate as they form, deforming GUVs into prolate spheroidal shapes in a size-dependent fashion. We propose a mechanism for this shape transformation based on domain growth and jamming. Osmotic deflation of streptavidin-coated GUVs reveals that the relatively rigid streptavidin protein domains resist membrane bending. Moreover, in contrast to highly curved protein domains that facilitate membrane budding, the relatively flat streptavidin domains prevent membrane budding under high osmotic stress. Thus, crystalline streptavidin domains are shown to have a stabilizing effect on lipid membranes. Our study gives insight into the mechanism for protein-mediated stabilization of cellular membranes.     

Synthesis of crosslinked nanostructured saccharidic vinyl copolymers and their functionalization

Saccharidic monomers and a macromonomer were synthesized and copolymerized in the presence of divinylbenzene (DVB) as crosslinker in conditions of separation of phases to give hydrophilic nanostructured sugar-based vinyl copolymers. Appropriate model molecules such as N-benzyl-d-gluconamide for the saccharidic copolymers and 4-(4-chlorobutoxy)benzaldehyde and (E)-4-(4-chloro-2-butenyloxy)benzaldehyde for electrophilic reagents prefiguring possible copper amine oxidase inhibitors allowed identification of conditions for useful monofunctionalizations mainly at the position 2 of the saccharidic units. The examined samples of the nanostructured copolymers from one of the monomers proved to be stable enough to tolerate the functionalization reactions without loss of morphology.     

2-substituted benzofuran fragment ion formation in the electron ionization mass spectra of 6-alkyl- and 6-aryldibenzo(d,f)(1,3)dioxepine derivatives. 1. Spirocyclization of the molecular ions in the gas phase

The formation of 2-substituted benzo[b]furan ions in the electron ionization (EI) mass spectra of a series of 6-alkyl- and 6-aryldibenzo(d,f)(1,3)dioxepines has been studied by means of exact mass measurements and multiple-stage mass spectrometry conditions using an ion trap mass spectrometer. The proposed mechanism of formation of benzo[b]furan ions requires the formation of a spirocyclic cyclohexadienone system, which undergoes elimination of a cyclopentadienone molecule. A parallel with the chemical conversion of arylmethyl-substituted dibenzo(d,f)(1,3)dioxepines into an analogous spirocyclic system was also underlined.