A convenient synthesis of 5‐alkylthio‐3,4‐diarylisoxazoles by palladium‐catalyzed coupling reactions

Palladium‐catalyzed coupling reaction was found effective for rapid access to pharmacologically interesting 3,4‐diarylisoxazoles derivatives as selective COX‐2 inhibitors. Thus, the coupling reaction between 5‐alkylthio‐3‐aryl‐4‐iodoisoxazoles and arylboronic acids afforded the target 5‐alkylthio‐3,4‐diarylisoxazoles in good yields.     

An improved second moment method for solution of pure advection problems

The second moment numerical method (SMM) of Egan and Mahoney [Numerical modeling of advection and diffusion of urban area source pollutant. Journal of Applied Meteorology 1972; 11 : 312–322] is adapted to solve for the pure advection transport equation in a variety of flow fields. SMM eliminates numerical diffusion by employing a procedure that takes into account the first and second moments of mass distribution in each grid element. For pure translational flow fields, the method is conservative, positive definite and shape‐preserving. In rotational and/or shear flows, the accuracy of SMM is significantly reduced. Two improvements are presented to make the SMM applicable to a wider range of flow problems. It is shown that the improved SMM (ISMM) is less diffusive and more shape‐preserving than the SMM in rotational and/or deformational flows. The ISMM can also be used to solve for a color function in compressible flow fields. The computational efficiency of this method is compared with that of other methods and, for a given accuracy, it is shown that ISMM is a cost‐effective, non‐diffusive and shape‐preserving method. Copyright © 2000 John Wiley & Sons, Ltd.     

Buffalo Yogurt Fortified with Eucalyptus (Eucalyptus camaldulensis) and Myrrh (Commiphora Myrrha) Essential Oils: New Insights into the Functional Properties and Extended Shelf Life

Eucalyptus (Eucalyptus camaldulensis) and Myrrh (Commiphora Myrrha) essential oils (EOs) stand out for their benefits in terms of health and functionality. Buffalo set yogurt enriched with different concentrations of EOs (0.3, 0.6, and 0.9%) were investigated. The effects of addition on sensory, syneresis, antibacterial activity, and bioactive properties (total phenol content and antioxidant activity) of yogurt were studied. The most acceptable organoleptic properties of treated yogurt were those samples treated with Eucalyptus oil. The levels of syneresis were decreased by increasing the concentration of EOs. Moreover, the antioxidant activity, antibacterial activity, and total phenolic content were enhanced by increasing the concentration of EOs. Yogurt with 0.9% Eucalyptus oil showed the highest antioxidant activity and total phenolic content. The same concentration of Eucalyptus oil showed the highest antibacterial activity against S. typhimurium (the inhibition zone was 20.63 mm) then E. coli (the inhibition zone was 19.43 mm). On the other hand, the highest antibacterial effect against L. monocytogene was for Myrrh oil-enriched yogurt by 0.9% and the inhibition zone was 19.21 mm. The obtained results showed that Eucalyptus and Myrrh oils can be applied to yogurt to improve its beneficial properties in terms of physical characteristics and for human health due to their antioxidant activity and phenolic materials.     

Electronic absorption spectra of some nicotinamides and nicotinic acids. Molecular orbital treatment

The electronic absorption spectra of the position isomers nicotinamide and isonicotinamide, nicotinic acid, and isonicotinic acid were investigated, together with the spectra of thionicotinamide, N-methyl nicotinamide and nicotinic acid N oxide. Apparent differences in the spectra of the position isomers were interpreted in terms of the torsion angle between the planes of the molecule, the height of the barrier to internal rotation, and the results of molecular orbital (MO) calculations. The largest perturbation effect was observed in the case of thionicotinamide whereas the smallest effect was observed in the case of nicotinic acid N oxide. MO calculations have indicated the existence of overlapping transitions. The observed transitions proved to be π-π* transitions, none of the n-π* was observed. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64 : 689–701, 1997     

Characterization of tri-o-methylcellulose by one- and two-dimensional NMR methods

Tri-O-methylcellulose was prepared from partially O-methylated cellulose and its chemical shifts (¹H and ¹³C), and proton coupling constants were assigned using the following NMR methods: (1) One-dimensional ¹H and ¹³C spectra of the title compound were used to assign functional groups and to compare with literature data; (2) double quantum filtered proton–proton correlation spectroscopy (¹H, ¹H DQF-COSY) was used to assign the chemical shifts of the network of 7 protons in the anhydroglucose portion of the repeat unit; (3) the heteronuclear single-quantum coherence (HSQC) spectrum was used to establish connectivities between the bonded protons and carbons; (4) the heteronuclear multiple-bond correlation (HMBC) spectrum was used to connect the hydrogens of the methyl ethers to their respective sugar carbons; (5) the combination of HSQC and HMBC spectra was used to assign the ¹³C shifts of the methyl ethers; (6) all spectra were used in combination to verify the assigned chemical shifts; (7) first-order proton coupling constants data (J_H,H in Hz) were obtained from the resolution-enhanced proton spectra. The NMR spectra of tri-O-methylcellulose and other cellulose ethers do not resemble the spectra of similarly substituted cellobioses. Although the ¹H and ¹³C shifts and coupling constants of 2,3,6-tri-O-methylcellulose closely resemble those of methyl tetra-O-methyl-β-D -glucoside, there are differences with regard to the chemical shifts and the order of appearances of the resonating nuclei of the methyl ether appendages and the proton at position 4 in the pyranose ring. H4 in tri-O-methylcellulose is deshielded by the acetal system comprising the β-1→4 linkage, and it resonates downfield. H4 in the permethylated glucoside is not as deshielded by the equitorial O-methyl group at C4, and it resonates upfield. The order of appearance of the ¹H and ¹³C resonances in the spectra of the tri-O-methylcellulose repeat unit (from upfield to downfield) are H2 < H3 < H5 < H6a < H3a < H2a < pro R H6B < H4 < pro S H6A ≪ H1 and C6a < C3a < C2a < C6 < C5 < C4 < C2 < C3 ≪ C1, respectively. Close examination of the pyranose ring coupling constants of the repeat unit in tri-O-methylcellulose supports the ⁴C₁ arrangement of the glucopyranose ring. Examination of the proton coupling constants about the C5-C6 bond (J_5,6A and J_5,6B) in the nuclear Overhauser effect difference spectra revealed that the C6 O-methyl group is predominantly in the gauche gauche conformation about the C5-C6 bond for the polymer in solution. © 1999 John Wiley & Sons, Inc.* J Polym Sci A: Polym Chem 37: 4019–4032, 1999     

Bending and vibration analyses of coupled axially functionally graded tapered beams

The nonlinear bending and vibrations of tapered beams made of axially functionally graded (AFG) material are analysed numerically. For a clamped–clamped boundary conditions, Hamilton’s principle is employed so as to balance the potential and kinetic energies, the virtual work done by the damping, and that done by external distributed load. The nonlinear strain–displacement relations are employed to address the geometric nonlinearities originating from large deflections and induced nonlinear tension. Exponential distributions along the length are assumed for the mass density, moduli of elasticity, Poisson’s ratio, and cross-sectional area of the AFG tapered beam; the non-uniform mechanical properties and geometry of the beam along the length make the system asymmetric with respect to the axial coordinate. This non-uniform continuous system is discretised via the Galerkin modal decomposition approach, taking into account a large number of symmetric and asymmetric modes. The linear results are compared and validated with the published results in the literature. The nonlinear results are computed for both static and dynamic cases. The effect of different tapered ratios as well as the gradient index is investigated; the numerical results highlight the importance of employing a high-dimensional discretised model in the analysis of AFG tapered beams.     

Nonlinear vibration behavior and resonance of a Cartesian manipulator system carrying an intermediate end effector

This paper studied the nonlinear vibration and resonance of a Cartesian manipulator system carrying an intermediate end effector under mixed excitations. The multiple scales method is applied to get the approximate solutions of this system of the second-order differential equation. Furthermore, the analytical solution obtained the amplitudes and phases of the response from the first-order differential equation governing. We extracted all worst resonance cases and studied it numerically. The numerical solutions and response amplitude of this system are also studied and discussed. We analyzed the stability of the steady-state solution of a Cartesian manipulator system using frequency response equations and phase plane technique at the worst resonance cases. Comparison between analytical and numerical solutions is obtained. We determined both bifurcation diagrams and stability using Poincaré maps. Also, the numerical results are obtained using MAPLE and MATLAB algorithms.     

Analytical parametric study of bi-linear hysteretic model of dry friction under harmonic,impulse and random excitations

Hysteretic behavior due to some nonlinear sources is a common phenomenon in many dynamical systems. One of the sources of this behavior in mechanical systems is dry friction. Dry friction in bolted or riveted joints of mechanical structures makes their dynamic behavior hysteretic. Bi-linear hysteresis is one of the models that can be used to study these systems which is used in this paper. A SDOF system containing a bi-linear hysteretic element called Jenkins element under harmonic, impulse and random excitations is considered. For all three types of excitations, the effects of system and excitation parameters on the defined equivalent system parameters and the response specifications are studied. Harmonic balance method is employed for harmonic excitation studies, and optimum friction threshold for minimizing response amplitude is obtained versus other system parameters and response amplitude. Energy balance method is used for impulse excitation through which the desired decaying ratio can be achieved by tuning the friction threshold, depending on stiffness ratio. System under random excitation is investigated by equivalent linearization technique in two steps. At the first step, equivalent properties are obtained versus instantaneous amplitude of response. In this step, the paper contains the parametric study of system in which the variations of equivalent parameters are described when physical parameters of system or input intensity vary. Overall variance of system response is determined in the second step, and optimum sliding threshold is obtained to have minimum overall variance of system response.     

Binding of the Zn2+ ion to ferric uptake regulation protein from E. coli and the competition with Fe2+ binding: a molecular modeling study of the effect on DNA binding and conformational changes of Fur

The three dimensional structure of Ferric uptake regulation protein dimer from E. coli, determined by molecular modeling, was docked on a DNA fragment (iron box) and Zn²⁺ ions were added in two steps. The first step involved the binding of one Zn²⁺ ion to what is known as the zinc site which consists of the residues Cys 92, Cys 95, Asp 137, Asp141, Arg139, Glu 140, His 145 and His 143 with an average metal-Nitrogen distance of 2.5 Å and metal-oxygen distance of 3.1–3.2 Å. The second Zn²⁺ ion is bound to the iron activating site formed from the residues Ile 50, His 71, Asn 72, Gly 97, Asp 105 and Ala 109. The binding of the second Zn²⁺ ion strengthened the binding of the first ion as indicated by the shortening of the zinc-residue distances. Fe²⁺, when added to the complex consisting of 2Zn²⁺/Fur dimer/DNA, replaced the Zn²⁺ ion in the zinc site and when a second Fe²⁺ was added, it replaced the second zinc ion in the iron activating site. The binding of both zinc and iron ions induced a similar change in Fur conformations, but shifted residues closer to DNA in a different manner. This is discussed along with a possible role for the Zn²⁺ ion in the Fur dimer binding of DNA in its repressor activity. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.