Raman spectroscopic characterization of urine of normal and oral cancer subjects

Urine is considered as one of the diagnostically important bio fluids, as it has many metabolites. The distribution and the physiochemical properties of the metabolites may vary during any altered metabolic and pathological conditions. Raman spectroscopy was employed in the characterization of the metabolites of human urine of normal subjects and oral cancer patients in the finger print region (500–1800 cm⁻¹). Principal component analysis‐based linear discriminant analysis was performed to discriminate cancer patients from normal subjects. The discriminant analysis classifies the cancer patients from normal subjects with a sensitivity and specificity of 98.6% and 87.1%, respectively, with an overall accuracy of 93.7%. Copyright © 2014 John Wiley & Sons, Ltd.     

Kamlet-Taft and Catalan Studies of Some Novel Y-Shaped Imidazole Derivatives

Some novel Y-shaped imidazole derivatives were developed and characterized by NMR and mass spectral techniques. The photophysical properties of these imidazole derivatives were studied in several solvents. The Kamlet-Taft and Catalan’s solvent scales were found to be the most suitable for describing the solvatochromic shifts of the absorption and fluorescence emission. The adjusted coefficient representing the electron releasing ability or basicity of the solvent, C _β or C _SB has a negative value, suggesting that the absorption and fluorescence bands shift to lower energies with the increasing electron-donating ability of the solvent. This effect can be interpreted in terms of the stabilization of the resonance structures of the chromophore. The observed lower fluorescence quantum yield may be due to an increase in the non-radiative deactivation rate constant. This is attributed to the loss of planarity in the excited state provided by the non co-planarity of the cinnamaldehyde ring attached to C(2) atom of the imidazole ring. Such a geometrical change in the excited state leads to an important Stokes shift, reducing the reabsorption and reemission effects in the detected emission in highly concentrated solutions.     

Global stability of centrifugal filtration convection

A nonlinear stability analysis is performed to study the onset of convection in a fluid saturated porous layer subject to alternating direction of the centrifugal body force. By introducing a suitable energy functional, the analysis is carried out for the Darcy and the Brinkman models of flow through porous media. The nonlinear result is unconditional and its sharpest limit is determined and is compared with the corresponding linear limit. The failure of linear theory in describing the instability is established in a certain region of the parameter space where possible subcritical instabilities may arise. The stability boundaries are discussed graphically for various values of the Darcy number and comparison is made with the available known results.     

Polarizable Continuum Studies on Methyl and Ethyl Substituted 2,4-Pentanedione

The polarizable continuum solvation model (PCM) is extended to the possible tautomer forms of the natural alkyl substituted 2,4-pentanediones. Solvation analysis has been carried out of all of the conformers of 3-methyl and 3-ethyl substituted 2,4-pentanediones in polar and non-polar solvents having a wide range of dielectric constants. The test set consists of water, ethyl alcohol, methyl alcohol, chlorobenzene, chloroform, benzene and carbon tetrachloride. The physical properties of the systems, such as Gibbs energies, electrostatic energies and induced dipole moments are discussed. Quantum mechanical self consistent fields explain the properties of the compounds satisfactorily.     

Linear and non-linear stability limits for centrifugal convection in an anisotropic layer

This paper finds stability limits for the onset of convection in a fluid saturated porous layer subject to alternating directions of centrifugal acceleration. The layer is homogeneous but mechanically and thermally anisotropic. The Brinkman equation is assumed to govern the momentum balance of the fluid flow. A linear analysis based on normal mode approach and a non-linear analysis based on energy method are made. The non-linear results are unconditional and their sharp limits are obtained. The numerical solutions predicted using the compound matrix method show that the anisotropy parameters and offset distances of the axis of rotation significantly affect the stability characteristics.     

Binding interaction of bioactive imidazole with bovine serum albumin--a mechanistic investigation

A novel Y-shaped imidazole derivative 4-((E)-2-(4,5-diphenyl-1-p-tolyl-1H-imidazol-2-yl)vinyl)phenol has been synthesized and characterised by IR, UV-vis, mass and NMR spectral techniques. The mutual interaction of this imidazole derivative (DPTIV) with bovine serum albumin (BSA) was investigated using photoluminescent studies. The fluorescence quenching mechanism of BSA by DPTIV was analyzed and the binding constant has been calculated. The binding distance between DPTIV and BSA was obtained based on the theory of Forester's non-radiation energy transfer. The effect of some common ions on the binding constant between DPTIV and BSA was also examined.     

Physicochemical studies of some novel Y-shaped imidazole derivatives--a sensitive chemisensor

Some novel Y-shaped imidazole derivatives were developed for highly sensitive chemisensors for transition metal ions. A prominent fluorescence enhancement was found in the presence of transition metal ions such as Hg²⁺, Pb²⁺ and Cu²⁺ and it is due to the suppression of radiationless transitions from the n–π* state in the chemisensors. The HOMO–LUMO energies, electric dipole moment (μ) and the first-hyperpolarizability (β) values of the investigated molecule have been studied theoretically which reveal that the synthesized molecules have microscopic non-linear optical (NLO) behaviour with non-zero values.     

Global nonlinear stability of convection in a heat generating fluid filled channel with a moving boundary

The energy method is employed to investigate the stability of a steady convective flow in a heat generating fluid arising due to the combined effect of buoyancy, shear and pressure gradient. By introducing a suitable generalized energy functional and using energy inequalities sufficient conditions for the existence of such a flow are found. An analysis through the variational principles is then made to find sharper limits for nonlinear stability. Comparisons are made with linear results in the literature and it is shown that the linear theory fails to capture the physics of the onset of secondary flow.     

Near‐infrared Raman spectroscopic characterization of salivary metabolites in the discrimination of normal from oral premalignant and malignant conditions

In the present study, Raman spectroscopy has been employed in the discrimination of the saliva of normal subjects from patients with oral submucous fibrosis and oral squamous cell carcinomaat 785‐nm excitation. From the spectral signatures, prominent difference between normal and abnormal group because of variations in metabolic and pathological conditions of the subjects was observed. Principal component analysis coupled with linear discriminant analysis yielded a diagnostic sensitivity of 96.4 and 93.8% and a specificity of 70.2 and 95.7% in the classification of normal from premalignant and normal from malignant, respectively, confirming the efficacy of Raman spectroscopy in the classification of normal and oral abnormalities. Copyright © 2016 John Wiley & Sons, Ltd.     

Occurrence of uranium in groundwater of a shallow granitic aquifer and its suitability for domestic use in southern India

Groundwater used for domestic purpose without proper treatment should be free from chemical and biological contaminants. This study was carried out to assess the groundwater quality with respect to uranium in a part of Nalgonda district, Andhra Pradesh, India. Groundwater was regularly monitored for uranium concentration by collection of samples once every two months from March 2008 to November 2009 from 44 wells. The concentration of uranium in groundwater ranged from 0.2 to 118.4 ppb. Groundwater is unsuitable for domestic use in 2 % of this area based on the limit of 60 ppb prescribed by the Atomic Energy Regulatory Board of India. However, due the wide variation in limit suggested by different organizations and countries, the no-observed-adverse-effect level and lowest-observed-adverse-effect level (in mg/kg day) was used to understand the dosage of uranium that reaches the people through drinking water pathway. This level varied from 0 to 0.02 mg/kg day and 0 to 0.08 mg/kg day based on an uncertainty factor of 10 and 50 respectively for the mean uranium concentration in groundwater in each well. With an uncertainty factor of 50, 5 groundwater samples had uranium above 0.06 mg/kg day which is the lowest-observed-adverse-effect level. This study showed that with the presence of present level of uranium concentration in groundwater of this area there is no major threat to humans through the drinking water pathway.