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Sheela G.E.,Muslim Arts College | Sheela G.E.,Womens Christian College | Manimaran D.,Center for Molecular and Biophysics Research | Hubert Joe I.,Center for Molecular and Biophysics Research | And 2 more authors.
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2015

Infrared and FT-Raman spectra of the nonlinear optical material l-Methioninium Oxalate were recorded and analyzed. The optimized geometry, first-order hyperpolarizability and harmonic vibrational wavenumbers were calculated with the help of density functional theory method. The detailed interpretation of the vibrational spectra was carried out with the aid of normal coordinate analysis followed by scaled quantum mechanical force field methodology. Stability of the molecule arising from hyperconjugative interactions leading to its nonlinear optical activity and charge delocalization were analyzed using natural bond orbital technique. Mulliken atomic charge and molecular electrostatic potential are also predicted. HOMO-LUMO energy gap value suggests the possibility of charge transfer within the molecule. The thermodynamic properties at different temperatures are also calculated. © 2015 Elsevier B.V. All rights reserved. Source


Jose Merlin J.P.,Muslim Arts College | Venkadesh B.,Muslim Arts College | Hussain R.,Muslim Arts College | Rajendra Prasad N.,Annamalai University | And 3 more authors.
Biomedicine and Preventive Nutrition | Year: 2013

The aim of the present study was to develop PTX-PLGA nanoparticles and to study its anticancer efficacy in NCI-H460 cells in vitro. DLS results revealed that prepared PTX-PLGA had an average size of 211. nm. TEM analysis showed that prepared PTX-PLGA nanoparticles were spherical in shape with 150. nm. Drug encapsulation assay showed that 65% PTX was encapsulated in PLGA. It was noticed that anticancer potential of PTX-PLGA nanoparticles was greater than that of PTX treatment alone. Further, PLGA-PTX exhibits increased intracellular ROS levels, altered MMP, increased DNA damage, enhanced TBARS and apoptotic morphological changes in NCI-H460 cells when compared to bulk PTX treatment alone. Our results indicate that PTX-PLGA demonstrated increased anticancer property in cancer cells than PTX treatment alone. © 2012 Elsevier Masson SAS. Source


Jose Merlin J.P.,Muslim Arts College | Venkadesh B.,Muslim Arts College | Hussain R.,Muslim Arts College | Rajan S.S.,Manonmaniam Sundaranar University
Biomedicine and Aging Pathology | Year: 2013

Ferulic acid (FA) is a phenolic phytonutrient, which possesses strong anticancer effect. However, its prominent application in cancer is limited due to poor bioavailability at the tumor site. Paclitaxel (PTX) is a semi synthetic drug which is used for cancer treatment. The aim of the study was to investigate the multidrug resistance of FA and PTX. It was noticed that anticancer potential of FA + PTX was greater than that of FA and PTX treatment alone. Further, FA + PTX exhibits increased TBARS, Catalase and SOD, altered GSH and GPx in NCI-H460 cells when compared to bulk FA and PTX treatment alone. Our results indicate that FA + PTX demonstrated increased anticancer property in cancer cells than FA and PTX treatment alone. © 2013 Elsevier Masson SAS. Source


Sheela G.E.,Muslim Arts College | Sheela G.E.,Center for Molecular and Biophysics Research | Sheela G.E.,Womens Christian College | Manimaran D.,Center for Molecular and Biophysics Research | And 2 more authors.
Materials Today: Proceedings | Year: 2015

L-Histidine Potassium Chloride (LHPC) crystals were grown by slow evaporation technique. The grown crystals were characterized by powder X-ray diffraction and analyzed by FT-IR and FT-Raman techniques. The geometry optimization, harmonic vibrational wavenumbers, natural bond orbital and thermodynamical analysis have been carried out using density functional theory (DFT) method at B3LYP/6-311++G(d,p) basis set. Optimized geometry values show a small deviation between the experimental and theoretical values, which reveals the inter- and intra-molecular hydrogen bonding in the crystal. Normal coordinate analysis has been performed on the basis of potential energy distribution analysis using MOLVIB program. The potential energy distribution analysis is useful to predict the vibrational modes, unambiguously. The natural bond orbital analysis has been performed in order to study the intramolecular bonding interactions among bonds and delocalization of unpaired electrons. HOMO and LUMO energies, molecular electrostatic potential and the first-order hyperpolarizability have been also studied. The scaled wavenumbers are in good agreement with the experimental wavenumbers. The first-order hyperpolarizability (β) of the title compound is found to be 9.50x10-30 e.s.u. The large hyperpolarizability and lowering of HOMO-LUMO energy gap supported the nonlinearility of the LHPC crystal. On the basis of vibrational analysis the thermodynamic properties of LHPC at different temperatures have been calculated, revealing the correlations between heat capacity, enthalpy and entropy. © 2015 Elsevier Ltd. Source

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