Anion recognition by 1,2,3-triazolium receptors: application of click chemistry in anion recognition

Cyclic and acyclic bile acid-based 1,2,3-triazolium receptors which show remarkable ability to recognize anions through C-H...X- hydrogen bond interactions have been synthesized using click chemistry.     

Fingerprint directed scaffold hopping for identification of CCR2 antagonists

Chemokine receptors have evolved as attractive targets for disease conditions which arise due to immunomodulation involving host-defense mechanisms. CCR2, a chemokine receptor, is targeted for diseases like arthritis, multiple sclerosis, vascular disease, obesity, and type 2 diabetes. This study provides a new strategy of a ligand based technique which exploits fingerprint led fragment features in conjunction with structure-guided design for identifying new scaffolds for CCR2. A fragment based mining (FBM) technique was employed on a chemical database to identify novel scaffold hops. The hits were subjected to 3-point pharmacophore fingerprint procedures with Tanimoto similarity metric to compare pharmacophoric fingerprints. The final 66 hits generated by these exercises were predicted by the validated HQSAR model, and the top predicted were suggested as probable scaffolds for CCR2 antagonism. The identified scaffolds were validated through molecular docking studies. The ligands were docked by providing receptor flexibility in the extra cellular domain (1 and 3), N terminal domain, and in the transmembrane (TM1 & TM7) helix region with IFD approach. Some of the scaffolds showed H-bonding potential which was not explored by the data set molecules. All identified scaffolds highlighted a key hydrogen bonding interaction with Thr292 as supported by mutational studies. The observed pi stacking interaction with Tyr188 in data set molecules was also produced by the new scaffolds. Taking the advantage of receptor flexibility the scaffolds explored the hydrophobic binding cleft between helix 1 and 7 occupied by residues Leu44, Leu45, Leu48 and Ile300, Ile303, Ile304, respectively. Two of the identified molecules have promising outcomes and can be considered as novel scaffolds for CCR2 binding.     

A characterization of positively decomposable non-linear maps between Banach lattices

A map between Banach lattices E and F is called positively decomposable if Tf = g ₁ + g ₂ for f, g ₁, g ₂ positive and g ₁ and g ₂ disjoint implies there exist disjoint positive elements f ₁ and f ₂ each less than f with the property that Tf ₁ = g ₁ and Tf ₂ = g ₂. Recently, the positive decomposability of linear Carleman operators on Banach lattices were characterized using disjointness condition of images of the approximate atoms. This note provides an extension of the characterization for a class of non-linear maps. Further, disjointness preserving maps are studied.      

Mechanical properties of axons

The mechanical response of PC12 neurites under tension is investigated using a microneedle technique. Elastic response, viscoelastic relaxation, and active contraction are observed. The mechanical model proposed by Dennerll et al. [J. Cell Biol. 109, 3073 (1989).10.1083/jcb.109.6.3073], which involves three mechanical devices--a stiff spring kappa coupled with a Voigt element that includes a less stiff spring k and a dashpot gamma--has been improved by adding a new element to describe the main features of the contraction of axons. This element, which represents the action of molecular motors, acts in parallel with viscous forces defining a global tension response of axons T against elongation rates delta(k). Under certain conditions, axons show a transition from a viscoelastic elongation to active contraction, suggesting the presence of a negative elongation rate sensitivity in the curve T vs delta(k).     

Enhanced extraction of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in the presence of sodium dodecyl sulphate and its application to environmental samples

A method for enhanced extraction of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) from environmental samples is developed with the assistance of sodium dodecyl sulphate (SDS) surfactant. In this study, the concentration of SDS surfactant and other analytical parameters are optimized on a high-performance liquid chromatography-UV system. An isocratic flow of 1.0 mL/min with mobile phase acetonitrile-water; 70:30 (v/v) at 230 nm wavelength on a reverse-phase amide column is used for baseline separation of explosives and making calibration curves. The amount of recovered explosives from spiked soil and water samples are calculated. The limits of detection obtained for HMX and RDX standards are 1.5 and 3.8 ppb (S/N=3), respectively, which are much better than obtained by the Environmental Protection Agency method 8330. The recoveries are found to be enhanced by 1.7 and 1.6-fold with SDS solution as compared to water for HMX and RDX, respectively, from soil samples.     

Discovery of redox system enabling C–N–C bonds formation: Unprecedented Aza-Cannizzaro reaction

A novel reaction involving in situ redox conversion of glyoxylate esters to glycine is described. Simple starting materials and mild conditions for the synthesis of glycine derivatives probably indicate a pathway towards prebiotic chemistry. This proceeds analogous to Cannizzaro reaction involving ammonia therefore it can be termed as intramolecular Aza-Cannizzaro type reaction. This reaction is examined in detail with an aid of computational analysis to corroborate the proposed mechanism.     

Non-intrusive temperature measurement using microscale visualization techniques

μPIV is a widely accepted tool for making accurate measurements in microscale flows. The particles that are used to seed the flow, due to their small size, undergo Brownian motion which adds a random noise component to the measurements. Brownian motion introduces an undesirable error in the velocity measurements, but also contains valuable temperature information. A PIV algorithm which detects both the location and broadening of the correlation peak can measure velocity as well as temperature simultaneously using the same set of images. The approach presented in this work eliminates the use of the calibration constant used in the literature (Hohreiter et al. in Meas Sci Technol 13(7):1072–1078, 2002), making the method system-independent, and reducing the uncertainty involved in the technique. The temperature in a stationary fluid was experimentally measured using this technique and compared to that obtained using the particle tracking thermometry method and a novel method, low image density PIV. The method of cross-correlation PIV was modified to measure the temperature of a moving fluid. A standard epi-fluorescence μPIV system was used for all the measurements. The experiments were conducted using spherical fluorescent polystyrene-latex particles suspended in water. Temperatures ranging from 20 to 80°C were measured. This method allows simultaneous non-intrusive temperature and velocity measurements in integrated cooling systems and lab-on-a-chip devices.     

Slow Motion of a Porous Cylindrical Shell in a concentric cylindrical cavity

This paper concerns the Slow Motion of a Porous Cylindrical Shell in a concentric cylindrical cavity using particle-in-cell method. The Brinkman’s equation in the porous region and the Stokes equation for clear fluid in their stream function formulations are used. The hydrodynamic drag force acting on each porous cylindrical particle in a cell and permeability of membrane built up by cylindrical particles with a porous shell are evaluated. Four known boundary conditions on the hypothetical surface are considered and compared: Happel’s, Kuwabara’s, Kvashnin’s and Cunningham’s (Mehta-Morse’s condition). Some previous results for hydrodynamic drag force and dimensionless hydrodynamic permeability have been verified. Variation of the drag coefficient and dimensionless hydrodynamic permeability with permeability parameter σ, particle volume fraction γ has been studied and some new results are reported. The flow patterns through the regions have been analyzed by stream lines. Effect of particle volume fraction γ and permeability parameter σ on flow pattern is also discussed. In our opinion, these results will have significant contributions in studying, Stokes flow through cylindrical swarms.     

‘Aggregation-Induced Emission’ Active Mono-Cyclometalated Iridium(III) Complex Mediated Efficient Vapor-Phase Detection of Dichloromethane

Selective vapor-phase detection of dichloromethane (DCM) is a challenge, it being a well-known hazardous volatile organic solvent in trace amounts. With this in mind, we have developed an ‘Aggregation-induced Emission’ (AIE) active mono-cyclometalated iridium(III)-based (M1) probe molecule, which detects DCM sensitively and selectively in vapor phase with a response time <30 s. It reveals a turn-on emission (non-emissive to intense yellow) on exposing DCM vapor directly to the solid M1. The recorded detection limit is 4.9 ppm for DCM vapor with pristine M1. The mechanism of DCM detection was explored. Moreover, the detection of DCM vapor by M1 was extended with a low-cost filter paper as the substrate. The DCM is weakly bound with the probe and can be removed with a mild treatment, so, notably, the probe can be reused.     

Surface and interface analysis of electrochemically synthesized ferromagnetic/semiconducting Ni/GaAs(001) thin film

Thin film of ferromagnetic (FM) metal (Ni) on a semiconducting substrate (GaAs), i.e. Ni/GaAs(001), has been synthesized using electrochemical method. The structural, chemical and magnetic properties at the surface and interface have been investigated using X‐ray diffraction (XRD)/grazing incidence X‐ray reflectivity (GIXRR), X‐ray photoelectron spectroscopy (XPS) and magneto‐optical Kerr effect (MOKE) techniques, respectively. A crystalline peak observed at 44.4º in the XRD pattern, corresponding to Ni(111) Bragg peak, confirms the monocrystalline nature of the film. The atomic force microscopy image shows small‐sized spherical crystallites uniformly deposited over the substrate. The fitted GIXRR pattern confirms a smooth Ni/GaAs(001) film surface with roughness of less than ~5 ± 0.4 Å. The micro‐structural parameters, such as film thickness, surface and interface roughness, and electron density, are found to be ~230 ± 5 Å, ~4.5 ± 1 Å, ~0.5 ± 0.02 Å and ~6.38 ± 0.5 (Å^?2), respectively. The chemical nature of the film at the surface and interface, investigated using a depth profile XPS technique, shows no diffusion of metallic Ga and As into Ni layer or vice versa, confirming a sharp FM/semiconducting Ni/GaAs(001) interface. The magnetization behavior investigated using MOKE technique at room temperature shows a soft FM nature of the film with coercivity of ~75 Oe at the film surface. However, coercivity was found to be ~35 Oe at the interface. In addition, the saturation magnetization is also found to decrease at the interface with decreasing Ni layer thickness. The observed magnetization behavior is correlated with structural and chemical changes that occur at the interface of Ni/GaAs(001) film. Copyright © 2013 John Wiley & Sons, Ltd.