Miscibility studies of PVC/Aramid blends

Blends containing PVC and aramid (Ar) matrices were probed for their miscibility. In this respect, Ar chains were synthesized by aromatic diamine and diacid chloride in amide solvent. The Ar thus synthesized was characterized through Fourier transform infrared (FTIR) spectroscopy and molecular weight determination. Blend system Ar/PVC was investigated over a range of Ar/PVC ratios. Their mechanical profiles in terms of maximum stress, maximum strain, toughness, and initial moduli have been explored. Thermal properties and morphology of the blends were estimated using thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and scanning electron microscopy (SEM). A good correlation was observed between thermal, mechanical, and morphological properties of the blends. The presence of hydrogen bonding among polymers was evaluated through FTIR spectroscopy, which is believed to be responsible for the blend miscibility. Optimal thermal and mechanical profiles were depicted by the blend containing 40-wt% PVC in the Ar matrix.     

HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants

The acquisition of drug-resistant mutations by infectious pathogens remains a pressing health concern, and the development of strategies to combat this threat is a priority. Here we have applied a general strategy, inverse design using the substrate envelope, to develop inhibitors of HIV-1 protease. Structure-based computation was used to design inhibitors predicted to stay within a consensus substrate volume in the binding site. Two rounds of design, synthesis, experimental testing, and structural analysis were carried out, resulting in a total of 51 compounds. Improvements in design methodology led to a roughly 1000-fold affinity enhancement to a wild-type protease for the best binders, from a Ki of 30-50 nM in round one to below 100 pM in round two. Crystal structures of a subset of complexes revealed a binding mode similar to each design that respected the substrate envelope in nearly all cases. All four best binders from round one exhibited broad specificity against a clinically relevant panel of drug-resistant HIV-1 protease variants, losing no more than 6-13-fold affinity relative to wild type. Testing a subset of second-round compounds against the panel of resistant variants revealed three classes of inhibitors: robust binders (maximum affinity loss of 14-16-fold), moderate binders (35-80-fold), and susceptible binders (greater than 100-fold). Although for especially high-affinity inhibitors additional factors may also be important, overall, these results suggest that designing inhibitors using the substrate envelope may be a useful strategy in the development of therapeutics with low susceptibility to resistance.     

An improved method of synthesis of N-protected L-amino acids as their benzoxymethyl esters

An improved method for the synthesis of L-amino acids as their benzoxymethyl esters has been reported. All the synthesized compounds were characterized by (1)H NMR, EI-MS and IR spectroscopic methods.     

Electrochemical degradation of tetracycline in artificial urine medium

The electrochemical degradation of tetracycline hydrochloride (TeC) was comparatively investigated in artificial urine and chloride-containing media using a one-compartment filter-press flow cell composed of a Ti/Ru_0.3Ti_0.7O₂ dimensionally stable anode. The effect of the current density (10–40 mA cm^?2) on the removal levels attained for TeC and total organic carbon (TOC) (in both media), as well as for urea and creatinine in artificial urine medium, was assessed. The TeC removal rate in the artificial urine medium was much lower than in chloride-containing medium, probably due to the higher consumption of the electrogenerated active chlorine species by the urea and creatinine in the artificial urine medium. Moreover, the obtained removal levels for the urea and creatinine were negligible at current densities lower than 30 mA cm^?2. As TOC abatement was also very small, it is possible that TeC oxidation leads to intermediate compounds. Thus, if current densities less than 20 mA cm^?2 are applied, TeC can be selectively removed.     

Three Small Molecule Entities (MPK18, MPK334 and YAK308) with Activity against Haemonchus contortus In Vitro

Due to widespread multi-drug resistance in parasitic nematodes of livestock animals, there is an urgent need to discover new anthelmintics with distinct mechanisms of action. Extending previous work, here we screened a panel of 245 chemically-diverse small molecules for anti-parasitic activity against Haemonchus contortus—an economically important parasitic nematode of livestock. This panel was screened in vitro against exsheathed third-stage larvae (xL3) of H. contortus using an established phenotypic assay, and the potency of select compounds to inhibit larval motility and development assessed in dose-response assays. Of the 245 compounds screened, three—designated MPK18, MPK334 and YAK308—induced non-wildtype larval phenotypes and repeatedly inhibited xL3-motility, with IC₅₀ values of 45.2 µM, 17.1 µM and 52.7 µM, respectively; two also inhibited larval development, with IC₅₀ values of 12.3 µM (MPK334) and 6.5 µM (YAK308), and none of the three was toxic to human liver cells (HepG2). These findings suggest that these compounds deserve further evaluation as nematocidal candidates. Future work should focus on structure–activity relationship (SAR) studies of these chemical scaffolds, and assess the in vitro and in vivo efficacies and safety of optimised compounds against adults of H. contortus.     

B‐spline solution of fractional integro partial differential equation with a weakly singular kernel

The main objective of the paper is to find the approximate solution of fractional integro partial differential equation with a weakly singular kernel. Integro partial differential equation (IPDE) appears in the study of viscoelastic phenomena. Cubic B‐spline collocation method is employed for fractional IPDE. The developed scheme for finding the solution of the considered problem is based on finite difference method and collocation method. Caputo fractional derivative is used for time fractional derivative of order α, . The given problem is discretized in both time and space directions. Backward Euler formula is used for temporal discretization. Collocation method is used for spatial discretization. The developed scheme is proved to be stable and convergent with respect to time. Approximate solutions are examined to check the precision and effectiveness of the presented method.© 2017 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 33: 1565–1581, 2017     

Enhanced reactivity of hydrophobic vitamin B12 towards the dechlorination of DDT in ionic liquid

The electrolytic reductive dechlorination of 1,1-bis(p-chlorophenyl)-2,2,2-trichloroethane (DDT) in the ionic liquid (IL) 1-butyl-3-methylimidazolium tetrafluoroborate ([bmim][BF(4)]) in the presence of a cobalamin derivative afforded 1,1'-(ethylidene)bis(4-chlorobenzene)(DDO) and 1,1'-(ethenylidene)bis(4-chlorobenzene)(DDNU) with 1,1'-(2-chloroethylidene)bis(4-chlorobenzene)(DDMS); the enhanced reactivity, as well as the recyclability of the cobalamin derivative catalyst in IL, makes the present system more efficient for the development of "green" technologies.     

Appraisal of radioactivity and associated radiation hazards in sand samples of four rivers of Punjab province,Pakistan

Natural and anthropogenic radioactivity of sand and water samples collected from the four big rivers of Punjab province, Pakistan, was measured using a high-purity germanium detector coupled with a high resolution multichannel analyser. The average concentration of the naturally occurring radionuclides ²²⁶Ra, ²³²Th and ⁴⁰K in all the sand samples from the rivers Jhelum, Chenab, Ravi and Indus was found to be 22±0.6, 36±1 and 287±10 Bq?kg ^?1, respectively, while the concentration of the anthropogenic radionuclide ¹³⁷Cs was found to be below the minimum detectable activity, i.e. ～ 1.2 Bq?kg ^?1. All the sand samples have Ra_eq concentrations lower than the limit of 370 Bq?kg ^?1. Indoor (H _in) and outdoor (H _out) radiation hazard indices were calculated for the samples to assess the radiation hazards arising due to the use of this sand in construction, and were found to be less than unity in the study area. Calculated values of the absorbed dose rate were less than the typical world average value of 59 nGy?h ^?1, and the annual effective dose rate was also less than the typical world value of 70 μSv, except in the Indus river, in which it is slightly higher then the world average. Results show that the measured values are comparable with other global radioactivity measurements. None of the studied riverbeds was considered a radiological hazard, and their sand can be safely used in construction.     

Two new rotenoids from Boerhavia repens

Two new rotenoids, boerharotenoids A (1) and B (2), and four known compounds, boeravinone (3), 5,7,3'-trihydroxycoumaronochromone (4), boeravinone F (5), and eupalitin-3-O-beta-D-galactopyranoside (6), have been isolated from Boerhavia repens and their structures established by spectroscopic (1D and 2D NMR) and mass spectrometric comparison with literature values.     

Tandem allylic oxidation-condensation/esterification catalyzed by silica gel: an expeditious approach towards antimalarial diaryldienones and enones from natural methoxylated phenylpropenes

A new one-pot strategy has been developed, wherein abundantly available methoxylated phenylpropenes are directly transformed into corresponding dienones (1,5-diarylpenta-2,4-dien-1-ones) and enones (chalcones and cinnamic esters) via allylic oxidation-condensation or allylic oxidation-esterification sequences. Preliminary antimalarial activity studies of the above synthesized diaryldienones and enones against Plasmodium falciparum (Pf3D7) have shown them to be promising lead candidates for developing newer and economical antimalarial agents. In particular, two enones (12b and 13b) were found to possess comparatively better activity (IC(50) = 4.0 and 3.4 μM, respectively) than licochalcone (IC(50) = 4.1 μM), a well known natural antimalarial compound.