Synthesis of a new class of uridine phosphorylase inhibitors

A new series of potent uridine phosphorylase inhibitors have been prepared from barbituric acid. Among them, 1-[(2-hydroxyethoxy)methyl]-5-)(m--benzyloxy)benzylbarbituric acid ( 37 , BBBA) is the most promising having a K_i value of 1.1 ± 0.2 nM with uridine phosphorylase from human liver. The new inhibitors are easily synthesized and are better inhibitors of human uridine phosphorylase than their uracil counterparts.     

Nonlinear and chaotic oscillations of a constrained cantilevered pipe conveying fluid: A full nonlinear analysis

In this paper, the planar dynamics of a nonlinearly constrained pipe conveying fluid is examined numerically, by considering the full nonlinear equation of motions and a refined trilinear-spring model for the impact constraints—completing the circle of several studies on the subject. The effect of varying system parameters is investigated for the two-degree-of-freedom (N=2) model of the system, followed by less extensive similar investigations forN=3 and 4. Phase portraits, bifurcation diagrams, power spectra and Lyapunov exponents are presented for a selected set of system parameters, showing some rather interesting, and sometimes unexpected, results. The numerical results are compared with experimental ones obtained previously. It is found that in the parameter space that includesN, there exists a subspace wherein excellent qualitative, and reasonably good (N=2) to excellent (N=4) quantitative agreement with experiment. In the latter case, excellent agreement is not only obtained in the threshold flow velocities (u) for the key bifurcations, but the inclusion of the nonlinear terms improves agreement with experiment in terms of amplitudes of motion and by capturing features of behaviour not hitherto predicted by theory.     

Rotational temperature and density measurements in a hypersonic flow by dual-line CARS

Rotational temperature and nitrogen number density are measured in the shock wave/boundary layer interaction region in the vicinity of a two-dimensional compression corner disposed in a low pressure, 55 K, Mach 10 hypersonic air flow. Spatially-resolved data are recorded using a nonlinear optical technique named dual-line coherent anti-Stokes Raman scattering (DLCARS). Averaged temperature and density profiles are compared with those predicted by a Navier-Stokes solver. Good agreement is found.     

Molecular electric field mapping of some anions and cations of 2- aminopurine and 6- thioguanine

Electric fields of the anions, cations and neutral forms of 2-aminopurine and 6-thioguanine have been mapped. Certain important features of the maps are similar to those found earlier in the neutral and ionic forms of adenine and guanine. The computed electric field patterns satisfactorily explain reactive sites and biological activity of the molecules.     

Molecular Orbital Calculations on 2, 4, 6-Trinitrotoluene

Three ab initio calculations (HF/6-3IG, HF/6-3IG*, and HF/6-3IG**) on 2,4,6-trinitrotoluene were made, The results compare well with xray data, except dihedral angles of NO₂ relative to the plane of the benzene ring. The deviations are attributed to packing forces and steric effects in the crystal. The most stable structure was a torsional angle 10° of the methyl top with the benzene ring, unlike toluene. The rotational barriers of the methyl top and the 4-nitro group are small. Hydrogen bonding, dipole moments and total atomic charges arc calculated.     

An easy and fast way to determine the enantiomeric purity of substituted cyclanones

The determination of the enantiomeric purity of 2 or 3-substituted cyclanones, particularly cyclohexanones, is conveniently achieved by derivatisation into cyclic aminals with commercially available (R, R)-1,2-diphenylethylenediamine. The derivatisation procedure is directly done into the NMR tube, instantaneously, and ¹³C NMR allows an accurate measure of the ee.     

Liquid crystal properties of some substituted pyrazines

A number of biphenyl, terphenyl analogues and ethynes which contain a pyrazine ring have been made and their liquid crystal transition temperatures, together with examples of birefringence measurements, are reported. All the 2,5-disubstituted pyrazine systems are liquid crystalline showing high birefringence values for the biphenyl and terphenyl analogues, whereas the 1,5-disubstituted systems are not liquid crystalline. The pyrazine ethyne systems exhibit very high birefringence values. X-ray diffraction has been used to identify the liquid crystal phases of 2-n-nonyloxy-5-(4'-propylbiphenyl-4-yl)pyrazine.     

Echo planar imaging of perfluorocarbons

Emulsions of perfluorotributylamine (FTBA) and perflubron were evaluated for their utility in ¹⁹F echo planar imaging. Fluorine images of the emulsions were obtained in a phantom and two mice that had been predosed. Both agents, but particularly perflubron, show potential for fluorine echo planar studies because of the long spin-spin relaxation times of the CF₃ resonances. High resolution thin slice images obtained in as little as 26.6 ms are presented.     

1H and13C nuclear magnetic relaxation and local dynamics of lysozyme and synthetic polypeptides

The combined analysis of¹H and¹³C NMR relaxation data in solid lysozyme and some typical homopolypeptides was carried out by using “model-free” approach. Three types of relaxation transitions (γ’, γ and β) were revealed in the temperature range investigated. The microdynamical parameters of these motions were determined. From the comparison of these parameters with those of selected synthetic polymers it follows that the molecular motions in proteins and synthetic polymers are of the same nature. All these motions show pronounced anisotropic character. In the investigated temperature range no molecular motions corresponding to α-relaxation (liquid-like) transition were revealed. The hydration effects on parameters of the motions in proteins were considered. The most pronounced effect takes place for β-transition. The effect of Brownian rotation of protein molecule in solution on measured correlation function of local motions was also discussed.     

GLq(N)-covariant braided differential bialgebras

We study the possibility of defining the (braided) comultiplication for the GL _q (N)-covariant differential complexes on some quantum spaces. We discover suchdifferential bialgebras (and Hopf algebras) on the bosonic and fermionic quantum hyperplanes (with additive coproduct) and on the braided matrix algebra BM _q (N) with both multiplicative and additive coproducts. The latter case is related (forN = 2) to theq-Minkowski space andq-Poincaré algebra.