ZrCl4-Catalyzed C-O Bond to C-N Bond Formation: Synthesis of 1,2,3-Triazoles and Their Biological Evaluation

A simple and efficient protocol was developed for the synthesis of aryl azides directly from aryl carbinols using ZrCl₄ as a Lewis acid catalyst. The azides were converted to novel triazoles under click reaction conditions, which were evaluated for their antimicrobial activity against various strains.     

A Parallel Projection for the Multicommodity Network Model

We present an application of parallel computing techniques to the solution of a quadratic programme that arises in the resource-directive decomposition method for multicommodity problems. A sequential algorithm for the quadratic programme is discussed, and its extension to a parallel implementation is given. Computational testing of the sequential and parallel algorithms was done on the Sequent Symmetry S81 parallel computer located in the Parallel Processing Laboratory at Southern Methodist University. On several large test problems the parallel version achieved a speed-up of 10 with 12 processors.     

Determination of critical micelle concentration with the rotating sample system

A novel experimental approach using the rotating sample system (RSS) is proposed here for the determination of the critical micelle concentration (CMC) of surfactants. The RSS has been conceived in our laboratory as a convection platform for physicochemical studies and analyses in microliter-sized sample drops. The scheme allows for vigorous rotation of the drop despite its small size through efficient air-liquid mechanical coupling. Thus, changes in surface properties of aqueous samples result in corresponding modulation of the hydrodynamic performance of the RSS, which can be utilized to investigate interfacial phenomena. In this work, we demonstrate that the RSS can be used to study the effects of surfactants on the surface and in the bulk of very small samples with hydrodynamic electrochemistry. Potassium ferrocyanide is employed here with cyclic voltammetry to probe the air-water interface of solutions containing Triton X-100. The CMC of this surfactant determined using this approach is 140 ppm, which agrees well with reported values obtained with conventional methods in much larger samples. The results also demonstrate that besides the CMC, variations in bulk rheological properties can also be investigated in very small specimens using the RSS with a simple method.     

Highly Selective and Sensitive Aggregation-Induced Emission of Fluorescein-Coated Metal Oxide Nanoparticles

We report the synthesis, characterization, and photophysical properties of novel metal oxide nanoparticles (NPs) coated with specially designed fluorescein substituents which are capped with electron-withdrawing groups. The fluorescein-coated nanoparticles were synthesized in excellent yields, and their structures were confirmed using various advanced spectroscopic, instrumental, and surface analysis techniques, revealing the formation of the target functionalized nanoparticles (FNPs) which show superior chemical and thermal stabilities. In addition, the photophysical properties of the FNPs were examined using UV-visible absorption and fluorescence spectroscopy. These latter techniques disclosed aggregation-induced emission (AIE) properties for most of the target FNPs, namely those which are soluble in common organic solvents at selective concentration ranges of water fractions in the solvent mixture.     

Identification and Quantitation of Malonic Acid Biomarkers of In-Born Error Metabolism by Targeted Metabolomics

Malonic acid (MA), methylmalonic acid (MMA), and ethylmalonic acid (EMA) metabolites are implicated in various non-cancer disorders that are associated with inborn-error metabolism. In this study, we have slightly modified the published 3-nitrophenylhydrazine (3NPH) derivatization method and applied it to derivatize MA, MMA, and EMA to their hydrazone derivatives, which were amenable for liquid chromatography- mass spectrometry (LC-MS) quantitation. 3NPH was used to derivatize MA, MMA, and EMA, and multiple reaction monitoring (MRM) transitions of the corresponding derivatives were determined by product-ion experiments. Data normalization and absolute quantitation were achieved by using 3NPH derivatized isotopic labeled compounds ¹³C₂-MA, MMA-D₃, and EMA-D₃. The detection limits were found to be at nanomolar concentrations and a good linearity was achieved from nanomolar to millimolar concentrations. As a proof of concept study, we have investigated the levels of malonic acids in mouse plasma with malonyl-CoA decarboxylase deficiency (MCD-D), and we have successfully applied 3NPH method to identify and quantitate all three malonic acids in wild type (WT) and MCD-D plasma with high accuracy. The results of this method were compared with that of underivatized malonic acid standards experiments that were performed using hydrophilic interaction liquid chromatography (HILIC)-MRM. Compared with HILIC method, 3NPH derivatization strategy was found to be very efficient to identify these molecules as it greatly improved the sensitivity, quantitation accuracy, as well as peak shape and resolution. Furthermore, there was no matrix effect in LC-MS analysis and the derivatized metabolites were found to be very stable for longer time.

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Graphical Abstract ?

     

Synthesis,biological screening,in silico study and fingerprint applications of novel 1, 2, 4-triazole derivatives

A series of novel 1,2,4 triazole derivatives were synthesized by treating 4-bromo-2-(4H-1,2,4-triazole-3-yl)aniline (4) with different substituted benzene sulfonyl chlorides 5(a-f) and benzyl bromides 7(a-e) . IR, ¹H-NMR, ¹³C-NMR, and mass analysis confirmed the structures of the newly synthesized compounds. All derivatives were screened for their in vitro antibacterial activity against two bacterial strains viz Escherichia coli and Staphylococcus aureus, antifungal activity against Aspergillus flavus and Candida albicans, anthelmintic activity against Pheretima posthuma and also cytotoxicity activity against MDA-MB 231 and A375 cancer cell lines. It was found that some of the derivatives showed significant antibacterial, antifungal, anthelmintic, and cytotoxic activities when compared to respective standard drugs. Molecular docking studies have assisted the theoretical binding mode of the target molecules. Compounds were also explored for fingerprint application.     

Large eddy simulation of turbulent horizontal buoyant jets

Large eddy simulations (LESs) of turbulent horizontal buoyant jets are carried out using a high-order numerical method and Sigma subgrid-scale (SGS) eddy-viscosity model, for a number of different Reynolds (Re) and Richardson (Ri) numbers. Simulations at previous experimental flow conditions (Re = 3200, 24, 000 and Ri = 0, 0.01) are carried out first, and the results are found to be qualitatively and quantitatively similar to the experimental results, thus validating the numerical methodology. The effect of varying Ri (values 2×10^?4, 0.001, 0.005, and 0.01) and Re (3200 and 24, 000) is studied next. The presence of stable stratification on one side and unstable stratification on the other side of the jet centreline leads to an asymmetric development of horizontal buoyant jets. It is found that this asymmetry, the total radial spread and the vertical deflection are significantly affected by Ri, while Re affects only the radial asymmetry. The need for developing improved integral models, accounting for this asymmetry, is pointed out. Turbulent production and dissipation rates are investigated, and are found to be symmetric in the horizontal plane, but asymmetric in the mid-vertical plane. A previously proposed model, for correlation between the vertical component of the fluctuating scalar flux vector and the vertical cross-correlation component of the Reynolds tensor, is modified based on the current LES results. Instantaneous scalar and velocity fields are analysed to reveal the structure of horizontal buoyant jets. Similar to the developed turbulent jet, the flow close to the nozzle too is found to be markedly different in the stable and unstable stratification regions. Persistent coherent vortex rings are found in the stable stratification region, while intermittent breakdown of vortex rings into small-scale structures is observed in the unstable stratification region. Similarities and differences between the flow structures in the horizontal buoyant jet configuration and those in the jet in crossflow configuration are discussed. Finally, a dynamic mode decomposition analysis is carried out, which indicates that the flow in the unstable stratification region is more energetic and prone to instabilities, as compared to the flow in the stable stratification region.     

Molecular structure and conformation study of p-[N,N-bis(2-Chloroethyl)amino] benzaldehyde-4-phenyl thiosemicarbazone

The crystal structure of p-[N,N-bis(2-chloroethyl)amino]benzaldehyde-4-phenyl thiosemicarbazone(CEAB-4-PTSC) is described. The compound crystallizes in the monoclinic crystal system, P21/c space group, Z = 4, calculated density = 1.327 mg/cm³, V = 1978.2(6) ?³ with unit cell parameters a = 16.240(3) ?, b = 12.821(2) ?, c = 9.8543(16) ?, ?? = 105.382(6)°. The crystal structure reveals that the compound exists in the thione form and S1 and N2 are at trans-conformation to each other with respect to the N3-C12 bond. The packing of molecules in the crystal lattice is stabilized by intramolecular hydrogen bonds.     

Application of a He3Ne infrared laser source for detection of geometrical dimensions of cracks and scratches on finished surfaces of metals

In this study, the authors addressed a new method of measurement for microscratches and cracks on finished metallic surfaces. The technology proposed here can be used in aviation, automobile, machine-tools, bearings, electrical and thermal devices (detection of electrical and thermal contact resistance), and many other industrial fields where finished surfaces have to be inspected for quality before use. The technology is based on the application of He3Ne laser optics. This measurement method allows for the inspection of geometrical parameters such as depth and width of scratches and cracks and consists of a low-energy He3Ne red laser beam (wavelength 633 nm) with a cross-section of 0.48 mm, beam expander with special designed slit, multi-axis stage with sample holder and CCD (charge-coupled device) visual detection system. Using experimental data, a mathematical algorithm was created in order to calculate the depths and widths of the scratches and cracks where the method of center of gravity (centroid) of the imaged area was used. The results showed a good correlation between the experimental and calculated values of the dimensions of the scratches. Future work will deal with the determination of the geometrical dimensions of microcracks.