Cyclam-methylbenzimidazole: a selective OFF-ON fluorescent sensor for zinc

The coordination properties and the photophysical response of a new cyclam fluorescent probe for Zn(II), [L1H: 1-(benzimidazol-2-ylmethyl]-1,4, 8,11-tetraazacyclotetradecane] toward Cu(II), Zn(II), and Cd(II) are reported. The stability constants of the corresponding complexes were determined by means of potentiometric measurements in aqueous solution. The fluorescence of L1H was quenched by the presence of Cu(II), and L1H behaves as an OFF-ON sensor for Zn(II) even in the presence of a wide range of biological divalent cations. Furthermore, on addition of successive amounts of Zn(II), the fluorescence emission of L1H increases linearly by a factor of 12. This can be correlated to the efficient Zn(II) binding of L1H and to the participation of all the amine functions in the metal coordination which prevents the photoinduced electron transfer (PET) effect and promotes a good chelation-enhanced fluorescence (CHEF) effect; this confers to the cyclam probe better sensing properties than the cyclen ionophore.     

Influences of Marangoni convection and variable magnetic field on hybrid nanofluid thin-film flow past a stretching surface

Investigations on thin-film flow play a vital role in the field of optoelectronics and magnetic devices. Thin films are reasonably hard and thermally stable but quite fragile. The thermal stability of a thin film can be further improved by incorporating the effects of nanoparticles. In the current work, a stretchable surface is considered upon which hybrid nanofluid thin-film flow is taken into account. The idea of augmenting heat transmission by making use of a hybrid nanofluid is a focus of the current work. The flow is affected by variations in the viscous forces, along with viscous dissipation effects and Marangoni convection. A time-constrained magnetic field is applied in the normal direction to the flow system. The equations governing the flow system are shifted to a non-dimensional form by applying similarity variables. The homotopy analysis method is employed to find the solution to the resultant equations. It is noticed in this study that the flow characteristics decline with augmentation of magnetic, viscosity and unsteadiness parameters while they increase with enhanced values of thin-film parameters. Thermal characteristics are supported by increasing values of the Eckert number and the unsteadiness parameter and opposed by the viscosity parameter and Prandtl number. The numerical impact of different emerging parameters upon skin friction and the Nusselt number is calculated in tabular form. A comparison of current work with established results is carried out, with good agreement.     

Inducing novel electronic properties in <112> Ge nanowires by means of variations in their size, shape and strain: a first-principles computational study

The size, shape and strain dependences of the electronic properties of germanium nanowires (GeNWs) along the <112> direction are investigated using first-principles calculations based on density functional theory. The structures of relatively stable <112> GeNWs of different sizes have been revealed. The <112> GeNWs exhibit direct band gaps when the cross-sectional aspect ratio of the (111) to the (110) facet is larger than 1. For a relatively high stability of the <112> GeNWs, the compressive strain tends to widen the band gap, whereas tensile strain tends to narrow it. The variation in band gaps originates from the different responses of valence and conduction bands to externally applied strain. Our results demonstrate that size, shape and strain can be used in unison to effectively tune the band structures of GeNWs, providing useful guidance for designing future nanoelectronic devices.     

Conserving and decaying energy for finite-strain three-dimensional solids with rotational degrees of freedom in nonlinear dynamics

In this work, we design a time-stepping scheme, which can ensure either conservation of energy or dissipation of energy of high (unresolved) modes for nonlinear dynamic analysis. The latter is needed to improve the performance in stress computation and long-term numerical stability. Finite element implementation details are given for finite-strain three-dimensional solid model with independent rotational degrees of freedom. The addition of a rotation field requires a particular choice of large strain measures, allowing one to separate large rotation and large displacement. Several numerical simulations illustrate a very satisfying performance of the proposed time-stepping scheme.     

Prediction of negative dispersion by a nonlocal poroelastic theory

The objective of this work is to show that the negative dispersion of ultrasonic waves propagating in cancellous bone can be explained by a nonlocal version of Biot's theory of poroelasticity. The nonlocal poroelastic formulation is presented in this work and the exact solutions for one- and two-dimensional systems are obtained by the method of Fourier transform. The nonlocal phase speeds for solid- and fluid-borne waves show the desired negative dispersion where the magnitude of dispersion is strongly dependent on the nonlocal parameters and porosity. Dependence of the phase speed and attenuation is studied for both porosity and frequency variation. It is shown that the nonlocal parameter can be easily estimated by comparing the theoretical dispersion rate with experimental observations. It is also shown that the modes of Lamb waves show similar negative dispersion when predicted by the nonlocal poroelastic theory.     

Antioxidant and Antimicrobial Evaluation and Chemical Investigation of Rosa gallica var. aegyptiaca Leaf Extracts

Rosa gallica var. aegyptiaca is a species of flowering plant belonging to the Rosaceae family that plays an important role as a therapeutic agent for the treatment of specific types of cancer, microbial infections, and diabetes mellitus. This work presents the first report on the evaluation of the antioxidant and antimicrobial potential along with the phytochemical analysis of Rosa gallica var. aegyptiaca leaves. Five leaf extracts of hexane, chloroform, methanol, hydromethanol 80%, and water were prepared. Assessment of antioxidant activity was carried out via DPPH radical scavenging assay. Antimicrobial activity against five foodborne pathogenic bacteria—including Listeria monocytogenes, Bacillus subtilis, Staphylococcus aureus, Escherichia coli, and Salmonella enteritidis—and the fungus Candida albicans, was examined using the disc diffusion method. Total phenolic content and total flavonoid content were determined using the Folin–Ciocalteu reagent and aluminum chloride methods, respectively. Isolation, identification, and quantification of phenolic compounds were performed using HPLC-DAD analysis. Amongst the five leaf extracts that were investigated, hydromethanol 80% extract possessed the highest extraction yield, antioxidant activity, total phenolic content, and antimicrobial activity against all tested microbial strains. Moreover, this extract furnished six active phenolic compounds: gallic acid (1), (+) catechin (2), chlorogenic acid (3), (–) epicatechin (4), quercetin-3-O-α-d-(glucopyranoside) (5), and quercetin (6). This study provides an alternative utilization of R. gallica var. aegyptiaca leaves as a readily accessible source of natural antioxidants and antimicrobials in the food and pharmaceutical industries.     

Protein surface-assisted enhancement in the binding affinity of an inhibitor for recombinant human carbonic anhydrase-II

We elaborate on a novel strategy for enhancing the binding affinity of an active-site directed inhibitor by attaching a tether group, designed to interact with the surface-exposed histidine residue(s) of enzymes. In this approach, we have utilized the recombinant form of human carbonic anhydrase-II (hCA-II) as the enzyme source and benzenesulfonamide and its derivatives as inhibitors. The steady-state kinetic and the ligand binding data revealed that the attachment of iminodiacetate (IDA)-Cu(2+) to benzenesulfonamide (via a triethylene glycol spacer) enhanced its binding affinity for hCA-II by about 40-fold. No energetic contribution of either IDA or triethylene glycol spacer was found (at least in the ground state of the enzyme-inhibitor complex) when Cu(2+) was stripped off from the tether group-conjugated sulfonamide derivative. Arguments are presented that the overall strategy of enhancing the binding affinities of known inhibitors by attaching the IDA-Cu(2+) groups to interact with the surface-exposed histidine residues will find a general application in designing the isozyme-specific inhibitors as potential drugs.     

Two-prong inhibitors for human carbonic anhydrase II

The enzyme inhibitors are usually designed by taking into consideration the overall dimensions of the enzyme's active site pockets. This conventional approach often fails to produce desirable affinities of inhibitors for their cognate enzymes. To circumvent such constraints, we contemplated enhancing the binding affinities of inhibitors by attaching tether groups, which would interact with the surface exposed amino acid residues. This strategy has been tested for the inhibition of human carbonic anhydrase II. Benzenesulfonamide serves as a weak inhibitor for the enzyme, but when it is conjugated to iminodiacetate-Cu2+ (which interacts with the surface-exposed His residues) via a spacer group, its binding affinity is enhanced by about 2 orders of magnitude. This "two-prong" approach is expected to serve as a general strategy for converting weak inhibitors of enzymes into tight-binding inhibitors.