Synthesis of some 3‐aryl‐1H‐isochromene‐1‐thiones

A rapid microwave‐accelerated thionation of some 3‐substitued isocoumarins to corresponding 1‐thio‐isocoumarins was achieved employing Lawesson's reagent under solventless conditions.     

Titanium dioxide-tetra sulphonatophenyl porphyrin nanocomposites for target cellular bio-imaging and treatment of rheumatoid arthritis

Photodynamic therapy (PDT) is one of the latest biomedical technologies used for treatment of various neoplastic and non-neoplastic diseases. However, there still exist some well-known problems regarding its efficacy, e.g. effective concentration of the drug at the desired sites, the irradiation light dosimetry and biocompatibility of the photosensitizer. The introduction of nanotechnology and nanomaterial like biocompatible nano-titania (i.e., nano-TiO₂) may facilitate to solve some of these problems. In this study we have explored the possibility of combining tetra sulphonatophenyl porphyrin (TSPP) with nano-titania (PT) for efficient PDT with least adverse effects. The spectroscopic properties of these nano-composites were characterized by using fluorescence and UV-Vis absorption spectroscopic study. The singlet oxygen quantum yield was determined by using 2,5-diphenyl-3,4-benzofuran (DPBF), while the effect of nano TiO₂ with TSPP on the synovial fibroblast cells from human (HSC) and rat models (RSC) were investigated by confocal laser microscopy and 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. Our results suggest that nano TiO₂ with TSPP can be readily utilized for effective PDT treatment of Rheumatoid Arthritis (RA).     

Thermostability of Cromobacterium viscosum lipase in AOT/isooctane reverse micelle

The thermostability of Cromobacterium viscosum lipase (EC 3.1.1.3) entrapped in AOT (sodium bis-[2-ethylhexyl] sulfosuccinate) reverse micelles was increased by the addition of short-chain polyethylene glycol (PEG 400). Two different approaches were considered: (1) the determination of half-life time and (2) the mechanistic analysis of deactivation kinetics. The half-life of lipase entrapped in AOT/isooctane reverse micelles with PEG 400 at 60 degrees C was 28 h, ninefold higher than that in reverse micelles without PEG 400. The lipase entrapped in both reverse micellar systems followed a series-type deactivation mechanism involving two first-order steps. The deactivation constant for the first step at 60 degrees C in PEG containing reverse micelles was 0.055 h!1, 11-fold lower than that in reverse micelles without PEG, whereas it remained almost constant for the second step. The inactivation energy of the lipase entrapped in reverse micelles with and without PEG 400 was 88.12 and 21.97 kJ/mol, respectively.     

Free energy landscape of receptor-mediated cell adhesion

Receptor-mediated cell adhesion plays a critical role in cell migration, proliferation, signaling, and survival. A number of diseases, including cancer, show a strong correlation between integrin activation and metastasis. A better understanding of cell adhesion is highly desirable for not only therapeutic but also a number of tissue engineering applications. While a number of computational models and experimental studies have addressed the issue of cell adhesion to surfaces, no model or theory has adequately addressed cell adhesion at the molecular level. In this paper, the authors present a thermodynamic model that addresses receptor-mediated cell adhesion at the molecular level. By incorporating the entropic, conformational, solvation, and long- and short-range interactive components of receptors and the extracellular matrix molecules, they are able to predict adhesive free energy as a function of a number of key variables such as surface coverage, interaction distance, molecule size, and solvent conditions. Their method allows them to compute the free energy of adhesion in a multicomponent system where they can simultaneously study adhesion receptors and ligands of different sizes, chemical identities, and conformational properties. The authors' results not only provide a fundamental understanding of adhesion at the molecular level but also suggest possible strategies for designing novel biomaterials.     

Thermally stratified flow of hybrid nanofluids with radiative heat transport and slip mechanism: multiple solutions

Research on flow and heat transfer of hybrid nanofluids has gained great significance due to their efficient heat transfer capabilities.In fact,hybrid nanofluids are a novel type of fluid designed to enhance heat transfer rate and have a wide range of engineering and industrial applications.Motivated by this evolution,a theoretical analysis is performed to explore the flow and heat transport characteristics of Cu/Al₂O₃ hybrid nanofluids driven by a stretching/shrinking geometry.Further,this work focuses on the physical impacts of thermal stratification as well as thermal radiation during hybrid nanofluid flow in the presence of a velocity slip mechanism.The mathematical modelling incorporates the basic conservation laws and Boussinesq approximations.This formulation gives a system of governing partial differential equations which are later reduced into ordinary differential equations via dimensionless variables.An efficient numerical solver,known as bvp4c in MATLAB,is utilized to acquire multiple(upper and lower)numerical solutions in the case of shrinking flow.The computed results are presented in the form of flow and temperature fields.The most significant findings acquired from the current study suggest that multiple solutions exist only in the case of a shrinking surface until a critical/turning point.Moreover,solutions are unavailable beyond this turning point,indicating flow separation.It is found that the fluid temperature has been impressively enhanced by a higher nanoparticle volume fraction for both solutions.On the other hand,the outcomes disclose that the wall shear stress is reduced with higher magnetic field in the case of the second solution.The simulation outcomes are in excellent agreement with earlier research,with a relative error of less than 1%.     

Effect of monomer-treated inorganic fillers on mechanical,rheological, and thermal properties of LLDPE nanocomposites

This article discusses the role of nanoscale calcium carbonate (nCC) surface treatment in affecting the mechanical, rheological, and thermal properties of linear low-density polyethylene (LLDPE). The mechanical tests indicated that nCC could simultaneously reinforce and toughen LLDPE. In addition, the composite sample with methacrylic acid (MA)-treated nanoparticles shows further increased mechanical properties as compared to unmodified nanoparticles. In the presence of dicumyl peroxide (DCP), a small amount of MA could increase markedly the mechanical properties of LLDPE/nCC composites. The results of rheological property analysis indicated that the viscosity increased with increasing amount of the filler, especially at low shear rates, but showed a substantial reduction with increasing concentration of the reactive monomer. The thermal behavior of these materials is evaluated by differential scanning calorimetry and thermogravimetric analysis. The addition of a small amount of MA and DCP enhances the stabilization of the blends.     

Square-root dynamics of a giving up smoking model

The paper presents a new giving up smoking model for which interaction term is square root of potential and occasional smokers of model presented in Zaman (2011) [15]. First, we will show formulation of the model. Then we will discuss local and global stability of the model and its general solutions. The non-standard finite difference method (NSFD) is used to solve the new giving up smoking model. Both non-negativity and conservative law for differential equations system are discussed. Numerical results are presented graphically and compared well with those obtained by Runge–Kutta fourth-order method (RK4) and ODE45.     

Silabenzene through divalent precursors at theoretical levels

Abstract  Based on geometries and relative energies, three different mechanisms are proposed for the rearrangements of five isomers of silacyclohexadienylidenes to silabenzene at B3LYP and MP2 levels: (1) [1,2]-hydrogen migration through a planar transition state, (2) [1,4]-hydrogen migration through a boat transition state, and (3) zip-zap mechanism, comprised of three successive [1,2]-hydrogen migrations. The above results are compared and contrasted to rearrangements of the corresponding cyclohexadienylidenes to benzene. Graphical abstract   Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.     

Synthesis, structural elucidation and X-ray analysis of triphenyltin(IV) [2-(2,3-dimethylanilino)nicotinate]

Triphenyltin(IV) [2-(2,3-dimethylanilino)nicotinate] was prepared by the interaction of triphenyltin(IV) hydroxide and 2-(2,3-dimethylanilino)nicotinic acid in 1:1 ratio. This compound was characterized by elemental analyses, IR, multinuclear NMR spectroscopy (¹H and ¹³C) and mass spectrometry. The structure of title compound was confirmed by single crystal X-ray crystallography. The coordination around the tin atom was studied both in solution and solid state. The geometry around tin is trigonal bipyramidal in solid state while it is tetrahedral in solution. The compound belongs to Monoclinic system, having space group P 21/c with unit cell dimensions a = 17.002(8) Å, b = 9.0793(3) Å, c = 18.2616(9) Å, α = 90 (°) β = 107.381(4) (°), γ = 90 (°).