Cold valleys of superheavy elements with deformed targets and projectiles

The dependence of the cold driving potential on the deformation of the incoming target and projectile is investigated in the case of the synthesis of the superheavy nuclei ²⁵⁶No, ²⁸⁶112, ²⁹²114, ²⁹⁶116, and ³⁰⁶122. The occurrence of valleys in the driving potential as a function on the interfragment distance and the mass asymmetry is studied for different fixed orientations of the colliding nuclei such as the pole-pole, pole-equator, equator-equator, and equator-equator-crossed and compared to the case when the nuclei are assumed to be spherical or when the potential is averaged over the orientation.     

Radioiodination and preliminary biological tests of aniline-mustard and its glucuronide conjugate as a potential anticancer prodrug

Aniline-mustard and its glucuronide conjugate were radioiodinated with ¹³¹I. The preliminary dynamic tests were carried out on rabbits. The scintigrams showed clearly that the glucuronide conjugate of aniline-mustard was very quickly cleared from the metabolism, accumulating in the bladder in about 15 minutes. The clearance time of radioiodinated aniline-mustard-glucuronide was considerably longer (about 45 min.). The results obtained from the biodistributional studies have represented interesting differences between the metabolic details of radioiodinated compounds, and indicated that the glucuronide conjugate of aniline-mustard may be a promising radioiodinated prodrug, if verification of its selective accumulation in some kinds of tumor cells can be obtained.     

Simulating listener errors in using genetic algorithms for perceptual optimization

The genetic algorithm (GA) was previously suggested for fitting hearing aid or cochlear implant features by using listener's subjective judgment. In the present study, two human factors that might affect the outcome of the GA when used for perceptual optimization were explored with simulations. Listeners with varying sensitivity in discriminating sentences of different intelligibility and with varying error rates in entering their judgment to the GA were simulated. A comparison of the simulation results with the results from human subjects reported by Ba?kent et al. Ear Hear. 28(3) 277-289 (2007) showed that these factors could reduce the performance of the GA considerably.     

Enantioselective Palladium(0)‐Catalyzed Nazarov‐Type Cyclization

A Pd⁰‐catalyzed asymmetric Nazarov‐type cyclization is described. The optimized ligand for the reaction incorporates a weakly coordinating pyridine ring into a TADDOL‐derived phosphoramidite (TADDOL=α,α,α,α‐tetraaryl‐1,3‐dioxolane‐4,5‐dimethanol). The reaction leads to the formation of cyclopentenones as single diastereoisomers that incorporate two contiguous asymmetric centers, one tertiary and one an all‐carbon‐atom quaternary stereocenter, in high yield and optical purity. It is noteworthy that the reaction does not require that substrates should be activated by aryl substituents.     

Synthesis and Antimicrobial Evaluation of Some New 4,5′‐Bisthiazoles

Thiazole and bisthiazole derivatives represent a prevalent scaffold in the antimicrobial drug discovery. Therefore, we have decided to synthesize some new series of 4,5′‐bisthiazoles. A total of 17 compounds were synthesized, their structural elucidation being based on elemental analysis (C,H,N,S) and spectroscopic data (MS and ¹H NMR). Their in vitro antimicrobial activities were assessed against several Gram‐positive and Gram‐negative bacteria strains and also against one fungal strain (Candida albicans) using the difusimetric method. Some of the compounds showed modest to good antibacterial activity against Gram‐negative Escherichia coli and Salmonella typhimurium and Gram‐positive Staphylococcus aureus and Bacillus cereus bacterial strains. All of the synthesized compounds showed moderate to very good antifungal activity against C. albicans.     

Comparison of structural,thermodynamic, kinetic and mass transport properties of Mg2+ ion models commonly used in biomolecular simulations

The prevalence of Mg²⁺ ions in biology and their essential role in nucleic acid structure and function has motivated the development of various Mg²⁺ ion models for use in molecular simulations. Currently, the most widely used models in biomolecular simulations represent a nonbonded metal ion as an ion‐centered point charge surrounded by a nonelectrostatic pairwise potential that takes into account dispersion interactions and exchange effects that give rise to the ion's excluded volume. One strategy toward developing improved models for biomolecular simulations is to first identify a Mg²⁺ model that is consistent with the simulation force fields that closely reproduces a range of properties in aqueous solution, and then, in a second step, balance the ion–water and ion–solute interactions by tuning parameters in a pairwise fashion where necessary. The present work addresses the first step in which we compare 17 different nonbonded single‐site Mg²⁺ ion models with respect to their ability to simultaneously reproduce structural, thermodynamic, kinetic and mass transport properties in aqueous solution. None of the models based on a 12‐6 nonelectrostatic nonbonded potential was able to reproduce the experimental radial distribution function, solvation free energy, exchange barrier and diffusion constant. The models based on a 12‐6‐4 potential offered improvement, and one model in particular, in conjunction with the SPC/E water model, performed exceptionally well for all properties. The results reported here establish useful benchmark calculations for Mg²⁺ ion models that provide insight into the origin of the behavior in aqueous solution, and may aid in the development of next‐generation models that target specific binding sites in biomolecules. © 2015 Wiley Periodicals, Inc.     

Swelling of <Emphasis Type="Italic">N</Emphasis>-vinylcaprolactam-dodecyl methacrylate gel in {heptane + toluene} mixtures

A copolymer gel has been synthesized from N-vinylcaprolactam and dodecyl methacrylate in ethanol using the free radical cross-linking polymerization method. Characterizations of the gel were performed by scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), and thermal gravimetric analysis (TGA) techniques. Swelling behavior of the gel was investigated in heptane, toluene, and their binary mixtures with different compositions. Swelling value in toluene is higher than that in heptane and swelling value increases with the increasing initial content of toluene in the binary mixture with heptane. The swelling values are correlated by the first- and second-order differential equations, and the best model correlating the experimental results is a second-order one. Diffusion coefficients have also been calculated for heptane and toluene at each concentration by power-law and first-order equations. While the diffusion mechanism of the gel in heptane is a Fickian one, the gel swelled in toluene exhibits a non-Fickian character. Diffusion mechanisms of the gels in binary mixtures are much more complicated. Because of the higher swelling degree in toluene compared to that in heptane, selectivity of the gel in different {heptane + toluene} mixtures with selectivity close to 1 has also been taken into consideration.     

Conducting hydrogels based on semi‐interpenetrating networks of polyaniline in poly(acrylamide‐co‐itaconic acid) matrix: synthesis and characterization

In this work, acrylamide/itaconic acid copolymeric hydrogels are prepared by free radical polymerization initiated by redox initiators of potassium persulfate and N ,N ,N ′,N ′‐tetramethyl ethylene diamine; N ,N ′methylene bisacrylamide was employed as a crosslinking agent. Aniline monomer was absorbed in the network of poly(acrylamide‐co‐itaconic acid) P(AAm‐co‐IA) hydrogel and followed by gamma radiation induced polymerization at room temperature. The novel semi‐interpenetrating network was comprised of linear polyaniline immersed in P(AAm‐co‐IA) matrix. Electrical conductivity of the hydrogels was measured using four‐probe technique. The conductivities for the prepared hydrogels are found to increase from 5.5 × 10^?7 S cm^?1 for P(AAm‐co‐IA) alone to 4.4 × 10^?3 S cm^?1 for semi‐interpenetrating polymer network P(AAm‐co‐IA)/polyaniline. Thus, a new composite hydrogel with good conductive properties also displaying enhanced mechanical strength and pH sensitivity was prepared. Copyright © 2017 John Wiley & Sons, Ltd.     

Swelling behaviors of poly(dodecyl methacrylate-co-methyl eugenol) and poly(dodecyl methacrylate-co-methyl chavicol) gels in essential oil components

Poly(dodecylmethacrylate-co-methyleugenol) P(DDMA-co-Meu) and poly(dodecylmethacrylate-co-methylchavicol) P(DDMA-co-Mch) gels were synthesized in ethanol using free radical cross-linking polymerization method at 60 °C for 24 h in the presence of azobisisobutyronitrile (AIBN) and triethylene glycol dimethacrylate (TEGDMA) as initiator and cross-linker, respectively. Scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR) were used to characterize the gels. These gels were used to investigate swelling behaviors in linalool and methyl eugenol, in essential oil mixture of phenyl propanoid and terpenoid, and also in various solvents. While the equilibrium swelling values (ESV) of both gels were higher in linalool than in methyl eugenol, the result was vice versa in the case of essential oil mixture. ESVs of both gels were also obtained in various solvents with different functional groups and the highest ESV of both gels were obtained in toluene, and the lowest ESV of P(DDMA-co-Meu) and P(DDMA-co-Mch) was in methanol and in ethylene glycol, respectively. While P(DDMA-co-Meu) is sensitive to carbon number change in alcohol, P(DDMA-co-Mch) is less sensitive. In the case of esters, increase of carbon number in functional group causes a more significant change in ESV than an increase of carbon number in aliphatic chain. Experimental results were correlated by the first-order and second-order models. The second-order model was more suitable than the other. While P(DDMA-co-Meu) gel swelled in linalool exhibits a Fickian diffusion character, the diffusion mechanism of the gel in methyl eugenol is a non-Fickian one. In the case of P(DDMA-co-Mch), the result is vice versa.     

Screening the thermal stability of carotenoids-α lactalbumin complex by spectroscopic and molecular modeling approach

Sea buckthorn is a natural food ingredient rich in carotenoids, tocopherols, sterols, flavonoids, lipids, vitamins, tannins and minerals. In this study, we investigated the themostability of the complex formed between α-lactalbumin (α-LA) with carotenoids from sea buckthorn berries extract (CSB) in the temperature range of 25°C to 100°C. The heat induced conformational changes of the α-LA-CSB complex were studied by using fluorescence and molecular modeling techniques. Phase diagram indicated the presence of more than one structurally distinct species as an indicator that temperature influenced the conformation of α-LA. Intrinsic fluorescence studies revealed that carotenoids trapped into the core of α-LA do not bind in locations close to tryptophan (Trp) residues. The synchronous spectra indicated that the interaction between α-LA and CSB had no apparent influence on the local conformation of Trp and tyrosine (Tyr) microenvironments within protein structure. Quenching studies with acrylamide showed that Trp residues had the highest exposure at 80°C, being least accessible to quencher at 60°C. In agreement with the fluorescence spectroscopy observations, the in silico analysis at single molecules level indicated a significant increase of 46.42 Å² and 80.07 Å² of the total accessible surface area of Trp and Tyr residues, respectively with the temperature increase from 25°C to 90°C. Concerning the thermodynamic properties of the α-LA-β-carotene model, the molecular modeling results indicate that the thermal treatment is not favorable for preserving the stability of the complex.