The gene profile of Enterobacteriaceae virulence factors in relation to bacteriuria levels between the acute episodes of recurrent uncomplicated lower urinary tract infection.

OBJECTIVES: The pathogenic potential of uropathogens isolated between acute episodes of recurrent lower urinary tract infection (rLUTI) is studied insufficiently. The objectives were to determine the spectrum of virulence genes of Enterobacteriaceae cultured between acute episodes of rLUTI at various levels of bacteriuria. METHODS: Bacteriological examinations of 169 premenopausal women's midstream urine with rLUTI were performed between acute episodes of UTI. Sixty-two strains of Enterobacteriaceae at concentrations 102-108 CFU/ml were analyzed for the presence of papA, papE/F, papGII, afa, bmaE, iutA, feoB, fyuA, kpsMTII, and usp virulence factors genes' (VFGs) fragments. RESULTS: In all strains VFGs were found with numbers from 1 to 10. Four VFGs were found at all levels of bacteriuria (from 102 to 107-8) in most strains (>50%): papGII, feoB, fyuA, usp. In total, 28 significant Pearson contingency coefficient (PCC) were determined. Each of the genes, papA, papE/F, usp, was found more often in uropathogens from patients with a higher level of leukocyturia. CONCLUSIONS: The inter-episode period in rLUTI is associated with varying levels of bacteriuria of enterobacteria. Since enterobacteria virulent potential could be determined at all levels of bacteriuria, there is at all levels of bacteriuria a potential risk for recurrence of LUTI.

The Effect of Intramolecular Hydrogen Bond Type on the Gas-Phase Deprotonation of ortho-Substituted Benzenesulfonic Acids. A Density Functional Theory Study.

Structural factors have been identified that determine the gas-phase acidity of ortho-substituted benzenesulfonic acid, 2-XC6H4-SO3H, (X = -SO3H, -COOH, -NO2, -SO2F, -C≡N, -NH2, -CH3, -OCH3, -N(CH3)2, -OH). The DFT/B3LYP/cc-pVTZ method was used to perform conformational analysis and study the structural features of the molecular and deprotonated forms of these compounds. It has been shown that many of the conformers may contain anintramolecular hydrogen bond (IHB) between the sulfonic group and the substituent, and the sulfonic group can be an IHB donor or an acceptor. The Gibbs energies of gas-phase deprotonation ΔrG0298 (kJ mol-1) were calculated for all compounds. It has been set that in ortho-substituted benzenesulfonic acids, the formation of various types of IHB is possible, having a significant effect on the ΔrG0298 values of gas-phase deprotonation. If the -SO3H group is the IHB donor, then an ion without an IHB is formed upon deprotonation, and the deprotonation energy increases. If this group is an IHB acceptor, then a significant decrease in ΔrG0298 of gas-phase deprotonation is observed due to an increase in IHB strength and the A- anion additional stabilization. A proton donor ability comparative characteristic of the -SO3H group in the studied ortho-substituted benzenesulfonic acids is given, and the ΔrG0298 energies are compared with the corresponding values of ortho-substituted benzoic acids.

Does Escherichia coli have pathogenic potential at a low level of bacteriuria in recurrent, uncomplicated urinary tract infection?

BACKGROUND: In recurrent uncomplicated lower urinary tract infection (uLUTI), bacteriuria below 103 colony-forming units (CFU)/mL is not usually investigated. OBJECTIVE: To determine the molecular-genetic characteristics of the pathogenic potential of Enterobacteriaceae isolated between episodes of recurrent uLUTI at bacteriuria of 102 CFU/mL. MATERIALS AND METHODS: Midstream urine samples taken from 169 women between episodes of recurrent uLUTI were examined on six media. Fifteen Enterobacteriaceae strains at a low level of bacteriuria (102 CFU/mL) were analysed by polymerase chain reaction for the presence of the following virulence factor genes (VFGs): papA, papE/F, papGII, afa, bmaE, iutA, feoB, fyuA, kpsMTII and usp. RESULTS: All 169 patients had leukocyturia and asymptomatic bacteriuria, and 62 of these cases were due to enterobacteria: 102 CFU/mL, 15 strains (24.2%); 103 CFU/mL, 10 strains (16.1%); and >103 CFU/mL, 37 strains (59.7%). VFGs were verified in all 15 strains at a low level of bacteriuria (102 CFU/mL): one VFG (papGII) was found in two strains of Klebsiella spp., three VFGs were found in one strain of Enterobacter spp.xst, and between four and nine VFGs were found in the remaining 12 strains. Among the VFGs, papGII (93.3%), usp (86.7%), feoB (80.0%), fyuA (80.0%) and kpsMTII (73.3%) predominated. A significant correlation was found between the presence of papE (P=0.02) and usp (P=0.025) and a relapse rate of more than four recurrences in 1 year. An association was found between leukocyturia and the presence of papE (P=0.031) and papGII (P=0.031). CONCLUSION: Enterobacteria isolated from the urine of female patients with recurrent uLUTI at a low level of bacteriuria (102 CFU/mL) have a wide spectrum of VFGs, which may play a role in maintaining chronic inflammation of the lower urinary tract.

Structures and intriguing conformational behavior of 1- and 2-naphthalenesulfonamides as determined by gas-phase electron diffraction and computational methods.

The saturated vapors of 1- and 2-naphthalenesulfonamides (1-NaphSA and 2-NaphSA) were studied by the gas-phase electron diffraction/mass-spectrometric method at 413(9) and 431(9) K. According to quantum chemical calculations (DFT/B3LYP and MP2 with cc-pVDZ, aug-cc-pVDZ, cc-pVTZ, and aug-cc-pVTZ basis set) 1-NaphSA possesses four conformers with different orientations of the SO2NH2 fragment relative to the naphthalene frame and eclipsed or staggered orientation of the N-H and S═O bonds, whereas 2-NaphSA possesses only two conformers with different orientations of the N-H and S═O bonds. It was experimentally established that vapors over 1-NaphSA and 2-NaphSA exist predominantly (up to 75 mol %) of low-energy conformers of C1 symmetry in which the C-S-N planes deviate from perpendicular orientation relative to the naphthalene skeleton with near eclipsed orientation of the N-H and S═O bonds of the SO2NH2 fragment. The following geometrical parameters (Šand degrees) of the dominant conformers were derived: r(h1)(C-H) = 1.089(4), r(h1)(C-C)av = 1.411(3), r(h1)(C-S) = 1.761(10), r(h1)(S-O)av = 1.425(3), r(h1)(S-N) = 1.666(10), ∠C-C1-C = 119.8(2), ∠C1-S-N = 104.5(22), C9-C1-S-N = 69.5(30) for 1-NaphSA; r(h1)(C-H) = 1.083(5), r(h1)(C-C)av = 1.411(3), r(h1)(C-S) = 1.780(7), r(h1)(S-O)av = 1.427(4), r(h1)(S-N) = 1.668(6), ∠C-C2-C = 123.0(3), ∠C2-S-N = 103.6(19), C1-C2-S-N = 110(10) for 2-NaphSA. The connection between nonequivalence of the C-C bonds in the naphthalene frame and spatial orientation of the substituents SO2NH2 is discussed. Transition states between conformers and enantiomers were determined.

Superthermal source of ultracold neutrons for fundamental physics experiments.

Ultracold neutrons (UCNs) play an important role for precise measurements of the properties of the neutron and its interactions. During the past 25 years, a neutron turbine coupled to a liquid deuterium cold neutron source at a high-flux reactor has defined the state of the art for UCN production, despite a long history of efforts towards a new generation of UCN sources. This Letter reports a world-best UCN density available for users, achieved with a new source based on conversion of cold neutrons in superfluid helium. A conversion volume of 5 liters provides at least 274,000 UCN in a single accumulation run. Cyclically repeated operation of the source has been demonstrated, as well.

Molecular structure and conformations of para-methylbenzene sulfonamide and ortho-methylbenzene sulfonamide: gas electron diffraction and quantum chemical calculations study.

The molecular structure and conformational properties of para-methylbenzene sulfonamide (4-MBSA) and ortho-methylbenzene sulfonamide (2-MBSA) have been studied by gas electron diffraction (GED) and quantum chemical methods (B3LYP/6-311+G** and MP2/6-31G**). Quantum chemical calculations predict the existence of two conformers for 4-MBSA with the S-N bond perpendicular to the benzene plane and the NH2 group either eclipsing or staggering the S-O bonds of the SO2 group. Both conformers possess CS symmetry. The eclipsed form is predicted to be favored by DeltaE = 0.63 kcal/mol (B3LYP) or 1.00 kcal/mol (MP2). According to the calculations, the S-N bond in 2-MBSA can possess planar direction opposite the methyl group (phi(C2C1SN) = 180 degrees ) or nonplanar direction (phi(C2C1SN) approximately 60 degrees ). In both cases, the NH2 group can adopt eclipsed or staggered orientation, resulting in a total of four stable conformers. The nonplanar eclipsed conformer (C1 symmetry) and the planar eclipsed form (CS symmetry) are predicted to be favored. According to the GED analysis, the saturated vapor over solid 4-MBSA at T = 151(3) degrees C consists as mixture of the eclipsed (78(19) %) and staggered (22(19) %) forms. The saturated vapor over solid 2-MBSA at T = 157(3) degrees C consists as a mixture of the nonplanar eclipsed (69(11) %) and planar eclipsed (31(11) %) forms.