Multimodal approach for diagnosis of bacterial etiology in brain abscess

Background and purpose

Proton magnetic resonance spectroscopy (PMRS) has high sensitivity and specificity for the detection of pyogenic brain abscess and the categorization of bacteria. But the metabolite patterns failed to evaluate the etiology of disease when the culture results are sterile. The aim of the present study is to compare the multimodality techniques viz., conventional culture, MR spectroscopy and 16S rRNA PCR and sequencing for rapid diagnosis of etiology in brain abscess and evaluate the PMRS in culture sterile samples and also demonstrate the sensitivity and specificity of these techniques.

Methods

Thirty five patients underwent MRI on a 3 T MRI and in-vivo PMRS for the diagnosis and evaluation of various resonances of metabolites such as lipid (LIP), lactate (LAC), acetate (AC), amino acid (AC), succinate (SUC). Pus was collected for identification of etiologic agents by culture and molecular method.

Results

In 35 samples, metabolite patterns were as follows: LIP/LAC/AA, n = 17, LIP/LAC/AA/SUC with or without AC, n = 17 and LIP/LAC/AA/AC, n = 1. Culture showed bacterial growth in 22 samples (18 aerobic/facultative anaerobic, 9 anaerobic) whereas molecular method was detected 26 aerobic/facultative anaerobic, 13 anaerobic, 4 microaerophilic bacteria. Among the 13 sterile samples, molecular method detected 16 microorganisms along with 3 mixed infections and PMRS recognized metabolite patterns as LIP/LAC/AA, n = 5 and LIP/LAC/AA/SUC with or without AC, n = 8. The sensitivity of in-vivo PMRS in sterile samples was 100% and 75%, and specificity was 75% and 100% for aerobic and anaerobic organisms respectively.

Conclusion

Based on metabolite resonances, PMRS can detect slow growing and fastidious organisms and classify them into aerobic and anaerobic bacteria which are difficult to culture by conventional method. It can categorize microorganisms even in culture sterile samples with rational sensitivity and specificity which may allow early choice of targeted therapy.     

Complex concentration dependence of SERS and UV–Vis absorption of glycine/Ag‐substrates because of glycine‐mediated Ag‐nanostructure modifications

Complex concentration‐dependence of surface‐enhanced Raman scattering (SERS) and UV–Vis absorption of Ag‐nanoparticles (AgNPs) mixed with Gly has been observed. Surprisingly, with decreasing Gly concentration, a new band in UV–Vis absorption of AgNPs/Gly mixtures is found to red‐shift with increasing intensity, until a turning point at a critical concentration. Further diluting Gly, the new band blue‐shifts with decreasing intensity. Similarly, the SERS intensities of Gly bands at 615 and 905 cm^–1 consistently increase with decreasing Gly concentrations, reaching maxima at the critical concentration. This agrees consistently with the variation in position and intensity of the new developing plasmon absorption band. Interestingly, transmission electron microscopy (TEM) revealed Gly‐induced modifications of AgNPs, including a reassembling and increasing aspect ratio with deceasing Gly concentration. The concentration‐dependent behavior of UV–Vis absorption, SERS, and TEM of AgNPs/Gly mixtures could be due to the complex nature of Gly‐AgNPs interaction depending on the molecular density, as supported by TEM images. Copyright © 2012 John Wiley & Sons, Ltd.     

Broadening of omni-directional reflection range in 1-d photonic crystal by using photonic quantum well structures

In the present communication, it is shown that it is possible to enlarge of omni-directional reflection (ODR) range in one-dimensional photonic crystals by using photonic quantum well structures. This photonic quantum well structure consists of different one dimensional photonic crystals. We propose air/(AB)₆/(AC)_n/(AB)₆/substrate(SiO₂) structure, where A, B and C are different materials. By choosing appropriate values of controlling parameters and the value of n, we can enhance the ODR range. Also, we can tune the ODR range to a desired wavelength region.     

On Wachspress pentagonal patches

Wachspress quadrilateral patches have been recently studied from the point of view of applications to surface modelling in CAGD [1], [3], [4]. Some more applications for defining barycentric coordinates for arbitrary polygons have also been presented in [5] [9]. The purpose of the present paper is to introduce non-negative Wachspress rational basis functions for surface modelling on pentagonal partitions. Interpolation formula for function values and directional derivatives at the vertices of pentagon has been presented. Conditions for C¹– continuity of the composite surface have also been studied in the paper. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Concentration‐dependent Raman study of noncoincidence effect in the NH2 bending and CO stretching modes of HCONH2 in the binary mixture (HCONH2 + CH3OH)

The isotropic and anisotropic parts of the Raman spectra of NH₂ bending and ν(CO) stretching modes of HCONH₂ in a hydrogen‐bonding solvent, methanol, at different concentrations have been analyzed carefully in order to study the noncoincidence effect (NCE). In neat HCONH₂, the experimentally measured values of noncoincidence Δν_nc are ∼11 and ∼18 cm⁻¹ for the NH₂ bending and ν(CO) stretching modes, which reduce to 0.45 and 1.14 cm⁻¹, respectively at the concentration of HCONH₂ in mole fraction, χ_m = 0.1. The experimental results have been explained on the basis of two models, namely, the microscopic prediction of Logan and the macroscopic model of Mirone and Fini. The relative success of the two models in explaining the experimental data for both the modes have been discussed. It has been observed that in case of the ν(CO) stretching vibrational mode the Logan model can reproduce the experimental data rather precisely, whereas in the case of the NH₂ bending mode, Mirone and Fini model yields more accurate results. Copyright © 2006 John Wiley & Sons, Ltd.     

FTIR and FT‐Raman spectra and density functional computations of the vibrational spectra,molecular geometry and atomic charges of the biomolecule: 5‐bromouracil

FTIR and FT‐Raman spectra of 5‐bromouracil in the powder form were recorded in the region 400–4000 cm⁻¹ and 50–4000 cm⁻¹, respectively. The observed wavenumbers were analysed and assigned to different normal modes of vibration of the molecule. Quantum chemical calculations were performed to support the assignments of the observed wavenumbers. The performance of the B3LYP hybrid density functional (DFT) method was compared with other methods. With the 6–31 G** and 6–311 + G(2d,p) basis sets, the calculated geometry, dipole moments and harmonic vibrations were determined. A comparison with the uracil molecule was made, and specific scale factors were deduced and employed in the predicted wavenumbers of 5‐bromouracil. The total atomic charges and thermodynamic parameters were calculated, and are discussed briefly. Structure and harmonic vibrations of 5‐bromouracil were also calculated in the presence of water within a simple model with one molecule. It is observed that the bromine atom at position 5 exhibits smaller inductive effects than the fluorine atom, producing a small distortion of the electrostatic potential around the ring and a reduction of the molecular dipole moment. Copyright © 2007 John Wiley & Sons, Ltd.     

Improper hydrogen bonding and motional narrowing in binary mixtures of 2‐ and 3‐bromopyridine in methanol probed by polarized Raman study and DFT calculations

A concentration‐dependent Raman study of the ν(C Br) stretching and trigonal bending modes of 2‐ and 3‐Br‐pyridine (2Br‐p and 3Br‐p) in CH₃OH was performed at different mole fractions of the reference molecule, 2Br‐p/3Br‐p, from 0.1 to 0.9 in order to understand the origin of blue/red wavenumber shifts of the vibrational modes due to hydrogen‐bond formation. The appearance of additional Raman bands in these binary systems at ∼617 cm⁻¹in the case of 2Br‐p and at ∼618 cm⁻¹ in the case of 3Br‐p compared to neat bromopyridine derivatives were attributed to specific hydrogen‐bonded complexes formed in the mixtures. The interpretation of experimental results is supported by density functional calculations on optimized geometries and vibrational wavenumbers of 2Br‐p and 3Br‐p and a series of hydrogen‐bonded complexes with methanol. The parameters obtained from these calculations were used for a qualitative explanation of the blue/red shifts. The wavenumber shifts and linewidth changes for the ν(C Br) stretching and trigonal bending modes as a function of concentration reveal that the caging effects leading to motional narrowing and diffusion‐causing line broadening are simultaneously operative, in addition to the blue shift caused due to hydrogen bonding. Copyright © 2007 John Wiley & Sons, Ltd.     

ABCpred: a webserver for the discovery of acetyl- and butyryl-cholinesterase inhibitors

Molecular Diversity - Alzheimer’s disease (AD) is one of the most common forms of dementia and is associated with a decline in cognitive function and language ability. The deficiency of the...     

Ordering of p‐n‐alkylbenzoic acids (nBAC) having four,five, and six alkyl chain carbon atoms – a computational analysis

A computational analysis of ordering in p‐n‐alkylbenzoic acids, having 4 (4BAC), 5 (5BAC), and 6 (6BAC) alkyl chain carbon atoms, has been carried out based on quantum mechanics and intermolecular forces. The evaluation of atomic charge and dipole moment at each atomic centre has been carried out through an all‐valance electron (CNDO/2) method. The modified Rayleigh‐Schrodinger perturbation theory along with multicentered‐multipole expansion method has been employed to evaluate long‐range intermolecular interactions while a ‘6‐exp’ potential function has been assumed for short‐range interactions. The total interaction energy values obtained through these computations were used to calculate the probability of each configuration at room temperature, nematic‐isotropic transition temperature and above transition temperature using the Maxwell‐Boltzmann formula. A comparative picture of molecular parameters like total energy, binding energy and total dipole moment has been given. A model has been developed to describe the nematogenicity of these acids in terms of their relative order with molecular parameter introduced in this article.