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Sebastian S.,Sri Manakula Vinayagar Engg College | Sylvestre S.,Achariya Arts and Science College | Jayarajan D.,Divine Mother College | Amalanathan M.,Annai Velankanni College | And 3 more authors.
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2013

In this work, we report harmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of Umbelliferone also known as 7-hydroxycoumarin (7HC). The optimized geometric bond lengths and bond angles obtained by computation (monomer and dimmer) shows good agreement with experimental XRD data. Harmonic frequencies of 7HC were determined and analyzed by DFT utilizing 6-311+G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of Normal Coordinate Analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). The change in electron density (ED) in the σ* and π* antibonding orbitals and stabilization energies E(2) have been calculated by Natural Bond Orbital (NBO) analysis to give clear evidence of stabilization originating in the hyperconjugation of hydrogen-bonded interaction. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra. Microbial activity of studied compounds was tested against Staphylococcus aureus, Streptococcus pyogenes, Bacillus subtilis, Escherichia coli, Psuedomonas aeruginosa, Klebsiella pneumoniae, Proteus mirabilis, Shigella flexneri, Salmonella typhi and Enterococcus faecalis. © 2012 Published by Elsevier B.V. All rights reserved. Source


Indu S.,Mahatma Gandhi Institute | Ramesh V.,Mahatma Gandhi Institute | Indu P.C.,Achariya Arts and Science College | Prashad K.V.,Mahatma Gandhi Institute | And 2 more authors.
Journal of Natural Science, Biology and Medicine | Year: 2014

Xylene is used as a clearing agent in hematoxylin and eosin (H and E) staining of tissue sections in routine histopathology based diagnosis. However, the hazards associated with exposure to xylene are of concern. Numerous solutions mainly essential oils have been evaluated in the past as clearing agents, which can possibly be substituted for xylene during the routine tissue processing. Aim: The aim of this study is to compare the efficacy of essential oil (cedarwood oil), as a possible replacement for xylene in H and E staining procedures. Materials and Methods: The study was carried out in the Department of Oral Pathology and Microbiology. Thirty paraffin blocks of the routine biopsy specimen were retrieved from the department archives. The cedarwood oil was procured from organic and essential oil dealer in the local market. Two to three paraffin sections of four micron thickness were cut from each of the 30 paraffin blocks of processed tissue specimens, were subjected to different clearing agents: Essential oil (8% cedarwood oil) or xylene and stained with H and E stain. The stained sections were scored based on nuclear and cytoplasmic details, clarity and uniformity of staining. Results: Significant correlation was observed between cedarwood oil and xylene in terms of the three staining quality parameters assessed. Conclusions: We conclude that cedarwood oil can be an effective, eco-friendly and safe alternative to xylene as a clearing agent in the histopathological laboratory. © Journal of Natural Science, Biology and Medicine. Source


Sebastian S.,Sri Manakula Vinayagar Engg College | Sylvestre S.,Achariya Arts and Science College | Oudayakumar K.,Sri Manakula Vinayagar Engg College | Jayavarthanan T.,Sri Manakula Vinayagar Engg College | And 2 more authors.
Molecular Simulation | Year: 2013

Vibrational analysis of 2-amino-6-nitrobenzothiazole (2A6NBT) molecule has been carried out at room temperature using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of the density functional theory DFT method. The non-linear optical (NLO) behaviour of the examined molecule has been studied followed by the determination of the electric dipole moment , the polarisability α and hyperpolarisability β using HF/6-31G(d,p) method. Stability of the molecule arising from hyperconjugative interactions and charge delocalisation have been analysed using the natural bond orbital analysis. The results show that charge in electron density in the σ* and π* antibonding orbitals and second-order delocalisation energies (E2) confirms the occurrence of intramolecular charge transfer within the molecule. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis following the scaled quantum mechanical force field methodology. The energy and oscillator strength calculated by time-dependent density functional theory complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental spectra. © 2013 Taylor and Francis. Source


Sylvestre S.,Achariya Arts and Science College | Sebastian S.,Sri Manakula Vinayagar Engg College | Oudayakumar K.,Sri Manakula Vinayagar Engg College | Jayavarthanan T.,Sri Manakula Vinayagar Engg College | Sundaraganesan N.,Annamalai University
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2012

Vibrational analysis of the planar electron-rich heterocyclic 2,3-diaminophenazine (DAP) molecule was carried out using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry, harmonic vibrational wavenumbers, various bonding features have been computed using density functional method. The calculated molecular geometry parameters have been compared with XRD data. The detailed interpretation of the vibrational spectra has been carried out. The first order hyperpolarizability (β0) of the molecular system and related properties (β, α0 and Δα) of DAP are calculated using HF/6-31G(d,p) method on the basis of finite-field approach. Vibrational analysis reveals that the simultaneous IR and Raman activation of the C-C stretching mode in the molecule provide the evidence for the charge transfer interaction takes place from electron donating group to the ring. The energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental spectra. © 2012 Elsevier B.V. All rights reserved. Source


Jeyanthi T.,Achariya Arts and Science College | Subramanian P.,Annamalai University | Sivaperumal R.,Annamalai University | Kumaravel P.,Salem College
Biological Rhythm Research | Year: 2014

The medicinal value of Withania somnifera root powder on the circadian variations of gentamicin (GEN)-induced nephrotoxicity was explored in this study. The circadian characterstics of 24 h rhythms such as acrophase, amplitude and mesor of renal biomarkers (urea and creatinine), blood glucose, protein and cholesterol were analyzed. In GEN treated rats, elevated levels of circulatory biomarkers-glucose, protein and cholesterol (increased mesor) were observed. In contrast treatment with W. somnifera significantly restored these levels (decreased mesor). Variations in amplitude and 'r' values also were observed in between the nephrotoxic rats and other experimental groups. Therefore, we conclude that W. somnifera alter the circadian variations directly with its valuable bioactive compounds, which could pave a way for future investigation for therapeutic approach. © 2013 Taylor & Francis. Source

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