Polymeric Nitrofuran Derivatives. II. Chemical Modification of Functionalized Resins with Nitrofuran Derivatives

Polymeric nitrofuran derivatives have been synthesized by chemical modification of macroporous styrene-divinylbenzene copolymers with low molecular weight nitrofurans. The 5-nitrofuryl groups are covalently attached to the polymeric carrier by azomethine, ester, N-alkyl, and sulfamide links, respectively. Comparative hydrolysis studies and biological tests of the modified resins suggested that the polymeric carrier-bound nitrofurans are antimicrobially active. The polymeric nitrofurans have been characterized by IR and “C-solid-NMR spectroscopy”.     

Design,synthesis and biological evaluation of pyridyl substituted benzoxazepinones as potent and selective inhibitors of aldosterone synthase

Exorbitant aldosterone is closely associated with various severe diseases, including congestive heart failure and chronic kidney disease. As aldosterone synthase is the pivotal enzyme in aldosterone biosynthesis, its inhibition constitutes a promising treatment for these diseases. Via a structure-based approach, a series of pyridyl substituted 3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-ones were designed as inhibitors of aldosterone synthase. Six compounds (5j, 5l, 5m 5w, 5x and 5y) distinguished themselves with potent inhibition (IC₅₀ <100 nmol/L) and high selectivity over homogenous 11β-hydroxylase. As the most promising compound, 5x exhibited an IC₅₀ of 12 nmol/L and an excellent selectivity factor (SF) of 157, which are both superior to those of the reference fadrazole (IC₅₀ = 21 nmol/L, SF = 7). Importantly, 5x showed no inhibition against steroidogenic CYP17, CYP19 and a panel of hepatic CYP enzymes indicating an outstanding safety profile. As it manifested satisfactory pharmacokinetic properties in rats, compound 5x was considered as a drug candidate for further development.     

Plasma Polymerization Inside Tubes in Hexamethyldisiloxanes and Ethyne Glow Discharges: Effects of Deposition Atmosphere on Wetting and Ageing in Solvents

The coating deposition inside tubes becomes increasingly important for fluidic applications, in which inner surfaces are chemically and mechanically strained by the flowing liquid and by scratching of particles. The developed process for tube coating, presented in this work, is based on the discharge in the precursor gas atmosphere between two mesh electrodes at the ends of the tube. The gas mixture is introduced on one end and pumped through the electrode on the other end. Igniting plasma inside the tube, the tube walls are the barrier to the atmosphere. Especially pulsed DC discharges for plasma polymerization in this alignment lead to good coating results, which is shown in this work focusing on deposition in pure and mixed hexamethyldisiloxane, ethyne, and oxygen atmospheres. Chemical binding, wetting, and ageing are strongly influenced by the choice of the gas mixtures. Sufficient oxygen partial pressure in the deposition atmosphere leads to hydrophilic behavior of the SiO₂-like polymer-like carbon coatings, all other applied atmospheres to generally hydrophobic behavior of pure and Si-doped plasma polymers, respectively.     

Random number generators for massively parallel simulations on GPU

High-performance streams of (pseudo) random numbers are crucial for the efficient implementation of countless stochastic algorithms, most importantly, Monte Carlo simulations and molecular dynamics simulations with stochastic thermostats. A number of implementations of random number generators has been discussed for GPU platforms before and some generators are even included in the CUDA supporting libraries. Nevertheless, not all of these generators are well suited for highly parallel applications where each thread requires its own generator instance. For this specific situation encountered, for instance, in simulations of lattice models, most of the high-quality generators with large states such as Mersenne twister cannot be used efficiently without substantial changes. We provide a broad review of existing CUDA variants of random-number generators and present the CUDA implementation of a new massively parallel high-quality, high-performance generator with a small memory load overhead.     

Foreword

At the hadron experimental hall of J-PARC, a lot of interesting experiments on strangeness nuclear physics and hadron physics are going to be carried out. Here I introduce several examples, and report the status of the J-PARC.     

UiO-66 and hcp UiO-66 Catalysts Synthesized from Ionic Liquids as Linker Precursors

Using ionic liquids (ILs) as linker precursors, the well-known metal-organic framework (MOF) UiO-66 (Universitetet i Oslo) and the recently reported MOF hcp UiO-66 (hexagonal closed packed) have been successfully synthesized and characterized. The advantage of the applied novel synthesis approach is an economically and environmentally benign work-up procedure, due to the better solubility of the IL. Additionally, the reactivity of the terephthalate anions is increased compared to terephthalic acid, resulting in faster MOF formation with an increased amount of defects in the MOF structure. In order to explore to the influence of defects on the catalytic performance, the cyclisation of citronellal to isopulegol was employed as test reaction. The activity of hcp UiO-66 and fcc UiO-66 (face centered cubic) is improved compared to other MOF or zeolite based catalysts, while the selectivity is similar.