Host–guest inter­action in a thio­urea–dimethyl oxalate (2/1) complex at 300 and 100 K

The title complex, 2CH₄N₂S·C₄H₆O₄, is a host–guest system. The asymmetric unit consists of one complete thio­urea mol­ecule and one‐half of a dimethyl oxalate mol­ecule lying on an inversion centre. The host thio­urea mol­ecules are connected to form zigzag chains by N—H⋯S hydrogen bonds. The guest dimethyl oxalate mol­ecules provide O‐atom acceptors for N—H⋯O hydrogen bonds, thus inter­connecting the chains of thio­urea mol­ecules to form completely connected sheets. The reduction in temperature from 300 to 100 K leaves the structure unchanged and still isostructural with that previously determined for the analogous thio­urea–diethyl oxalate (2/1) complex. It does, however, induce closer packing of the mol­ecules, general shrinkage of the unit cell and shortening of the hydrogen bonds, these last two to the extent of 1–2%.     

Tricarbonyliron complexes of some blocked cyclohexadienes

Complexation commencing with some substituted 1,3- or 1,4-cyclohexadienes with Fe(CO)₅ indicates that the steric direction is controlled by classical hindrance with groups such as alkyl, but probably involves transmission of the entering group through intermediate complexation with CO₂Me. The results help to define methods of obtaining desired stereoisomers in the series.     

Mode of action and synergism of cellulases fromPenicillium funiculosum

A 1,4-β-d-glucan cellobiohydrolase (EC 3.2.1.91) and l,4-β-d-glucan glucanohydrolase (EC 3.2.1.4) were purified from the culture filtrates ofPenicillium funiculosum by using preparative isoelectric focusing. Both the enzymes were homogeneous on polyacrylamide gel with and without sodium dodecyl sulphate. The mol wt of the cellobiohydrolase and endoglucanase were 14,400 and 25,000 respectively. The purified enzymes were free of β-glucosidase activity. Acting in isolation, the cellobiohydrolase had little capacity for solubilizing Avicel or Walseth cellulose, but showed increased rates of hydrolysis when combined with endoglucanase. Cellobiose inhibition (50%) was observed in the initial rate of the hydrolysis of Walseth cellulose. It was also observed that cellobiohydrolase initiates the attack on crystalline cellulose. † NCL communication no. 3898.     

Synthesis and Biological Evaluation of Novobiocin Core Analogues as Hsp90 Inhibitors

Development of heat shock protein 90 (Hsp90) C‐terminal inhibitors has emerged as an exciting strategy for the treatment of cancer. Previous efforts have focused on modifications to the natural products novobiocin and coumermycin. Moreover, variations in both the sugar and amide moieties have been extensively studied, whereas replacements for the coumarin core have received less attention. Herein, 24 cores were synthesized with varying distances and angles between the sugar and amide moieties. Compounds that exhibited good anti‐proliferative activity against multiple cancer cell lines and Hsp90 inhibitory activity, were those that placed the sugar and amide moieties between 7.7 and 12.1 Å apart along with angles of 180°.     

Towards Photochromic Azobenzene-Based Inhibitors for Tryptophan Synthase

Light regulation of drug molecules has gained growing interest in biochemical and pharmacological research in recent years. In addition, a serious need for novel molecular targets of antibiotics has emerged presently. Herein, the development of a photocontrollable, azobenzene-based antibiotic precursor towards tryptophan synthase (TS), an essential metabolic multienzyme complex in bacteria, is presented. The compound exhibited moderately strong inhibition of TS in its E configuration and five times lower inhibition strength in its Z configuration. A combination of biochemical, crystallographic, and computational analyses was used to characterize the inhibition mode of this compound. Remarkably, binding of the inhibitor to a hitherto-unconsidered cavity results in an unproductive conformation of TS leading to noncompetitive inhibition of tryptophan production. In conclusion, we created a promising lead compound for combatting bacterial diseases, which targets an essential metabolic enzyme, and whose inhibition strength can be controlled with light.     

Determination of soil porosity by a simple and novel technique of fusing thoron diffusion experiment and modeling

Journal of Radioanalytical and Nuclear Chemistry - In this study, the thoron diffusion characteristic in soil is used as a tool to measure the porosity of the soil. The feasibility is demonstrated...     

Skeletal muscle metabolism in Duchenne muscular dystrophy (DMD): an in-vitro proton NMR spectroscopy study

The metabolic differences in the skeletal muscle of patients with Duchenne muscular dystrophy (DMD) and normal subjects (controls) were investigated using in-vitro high-resolution proton NMR spectroscopy. In all, 56 metabolites were unambiguously identified in the perchloric acid extract of muscle tissue using one- and two-dimensional NMR. The concentrations of glycolytic substrate glucose (Glc; p < 0.05), gluconeogenic amino acids such as glutamine (Gln; p < 0.05) and alanine (Ala; p < 0.05) and the glycolytic product lactate (Lac; p < 0.05) were statistically significantly lower in DMD patients as compared to controls. A significant reduction in the concentrations of total creatine (TCr; p < 0.05), glycerophosphoryl choline + phosphoryl choline + carnitine (GPC/PC/Car; p < 0.05), choline (Cho; p < 0.05) and acetate (Ace; p < 0.05) was also observed in these patients. Decrease in the level of glucose may be attributed to the reduction in the concentrations of gluconeogenic substrates or membrane abnormalities in degenerated muscle of DMD patients. Lower levels of choline containing compounds indicate membrane abnormalities. Decrease in the concentration of lactate in the muscle of DMD patients may be due to the reduction in anaerobic glycolytic activity or lower substrate concentration. The decrease in the concentration of acetate may reflect reduced transport of fatty acids into mitochondria due to decreased concentration of carnitine in DMD patients. Kreb's cycle intermediate alpha-ketoglutarate was observed only in the diseased muscle, which is suggestive of predominant oxidative metabolism for energy generation.     

Ignition and increase in Pease limit on current in an ohmically heated high densityZ-pinch

Energetics of an ohmically heated deuterium-tritium high densityZ-pinch has been computed taking into account the energy deposited by the alpha particles produced by fusion. As a result, at higher plasma densities (>10²⁷/m³) and temperatures (>4keV), the pinch current can cross Pease limit and the plasma can get ignited, yielding higher energy gain and neutron yield in a shorter confinement time.     

A study of reaction rates of (n, f ) , (n, \gamma) and (n, 2n) reactions in natU and 232Th by the neutron fluence produced in the graphite set-up (GAMMA-3) irradiated by 2.33 GeV deuteron beam

Spallation neutrons produced in the collision of a 2.33GeV deuteron beam with a large lead target are moderated by a thick graphite block surrounding the target and used to activate the radioactive samples of ^natU and Th put at three different positions, identified as holes “a”, “b” and “c” in the graphite block. Rates of the (n, f), (n, $ \gamma$ and (n, 2n) reactions in the two samples are determined using the gamma spectrometry. The ratios of the experimental reaction rates, R (n, 2n)/R (n, f), for ²³²Th and ^natU are estimated in order to understand the role of the (n, x n) kind of reactions in Accelerator-Driven Sub-critical Systems. For the Th-sample, the ratio is ～ 54 (10)% in the case of hole “a” and ～ 95 (57)% in the case of hole “b” compared to 1.73(20)% for hole “a” and 0.710(9)% for hole “b” in the case of the ^natU sample. Also the ratio of fission rates in uranium to thorium, ^natU (n, f)/ ²³²Th (n, f), is ～ 11.2 (17) in the case of hole “a” and 26.8(85) in hole “b”. Similarly, the ratio ²³⁸U (n, 2n)/ ²³²Th (n, 2n) is 0.36(4) for hole “a” and 0.20(10) for hole “b” showing that ²³²Th is more prone to the (n, x n) reaction than ²³⁸U . All the experimental reaction rates are compared with the simulated ones by generating neutron fluxes at the three holes from MCNPX 2.6c and making use of the LA150 library of cross-sections. The experimental and calculated reaction rates of all the three reactions are in reasonably good agreement. The transmutation power, P _norm as well as P _norm/P _beam of the set-up is estimated using the reaction rates of the (n, $ \gamma$ and (n, 2n) reactions for both the samples in the three holes and compared with some of the results of the “Energy plus Transmutation” set-up and TARC experiment.