Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-[3-trifluoromethyl)-anilino]pyrimidine-5-carbonitrile, a potential chemotherapeutic agent.

FT-IR and FT-Raman spectra of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-[3-trifluoromethyl)-anilino]pyrimidine-5-carbonitrile were recorded and analyzed. The vibrational wave numbers were computed using DFT quantum chemical calculations. The data obtained from wave number calculations are used to assign vibrational bands obtained in infrared and Raman spectra. Potential energy distribution was done using GAR2PED program. The NH stretching wave number is red shifted by 102 cm(-1) in IR from the computed wave number, which indicates the weakening of the NH bond. The geometrical parameters (DFT) of the title compound are in agreement with the XRD results. NBO analysis, HOMO-LUMO, first hyperpolarizability and molecular electrostatic potential results are also reported. From the MEP map it is evident that the negative electrostatic potential regions are mainly localized over the CN and CF3 groups and are possible sites for electrophilic attack and positive regions are localized around NH group, indicating possible sites for nucleophilic attack. The preliminary docking results suggest that the title compound might exhibit inhibitory activity against GPb and may act as a potential anti-diabetic compound.

IR, Raman, SERS and computational study of 2-(benzylsulfanyl)-3,5-dinitrobenzoic acid.

FT-IR and FT-Raman spectra of 2-(benzylsulfanyl)-3,5-dinitrobenzoic acid were recorded and analyzed. SERS spectra were recorded in silver colloid, silver electrode and silver substrate. The vibrational wavenumbers were computed using HF and DFT quantum chemical calculation methods. The data obtained from wavenumber calculations are used to assign vibrational bands obtained in infrared and Raman spectra as well as in SERS of the studied molecule. Potential energy distribution was done using GAR2PED program. The geometrical parameters of the title compound are in agreement with the reported similar derivatives. The presence of phenyl ring modes in the SERS spectra suggests a tilted orientation with respect to the metal surface in all cases. In all the three SERS spectra the NO2 moiety shows an enhancement, which indicates the interaction with the metal surface. The first hyperpolarizability is high and the title compound is an attractive object for future studies of nonlinear optics.

Are All Odontogenic Keratocysts Keratocystic Odontogenic Tumors? Correlation between Imaging Features and Epithelial Cell Proliferation.

This study was to correlate and analyze the imaging features and epithelial cell proliferation pattern in different cases of keratocystic odontogenic tumors (KCOT) and study the role of inflammation using proliferative markers and different radiographic patterns of KCOT to determine its biological behavior. One hundred and eighty-six cases of KCOT were taken together and grouped based on radiographic patterns. Forty cases were randomly selected and stained using a proliferating cellular nuclear antigen marker. The correlation between imaging and epithelial proliferation with and without inflammation was determined. Unilocular variety is the most common type of KCOT, showing least epithelial proliferation of all the patterns. More than 50% of the multilocular KCOTs were associated with inflammation, showing an enhanced rate of epithelial proliferation. Results were subjected to statistical analysis. Different rates of epithelial proliferation of the different patterns suggested that all odontogenic keratocysts do not behave like tumors and that aggressive treatment should be reserved for selective cases only depending on radiographic and other histopathological parameters such as inflammation.

IR, Raman and SERS spectra of 2-phenoxymethylbenzothiazole.

The FT-IR and FT-Raman spectra of 2-phenoxymethylbenzothiazole were recorded and analyzed. The surface enhanced Raman scattering (SERS) spectrum was recorded in a silver colloid. The vibrational wavenumbers of the compound have been computed using the Hartree-Fock/6-31G* basis and compared with the experimental values. The appearance of the Ag-O stretching mode at 237cm(-1) in the SERS spectrum along with theoretically calculated atomic charge density, leads us to suggest that the molecule is adsorbed through the oxygen atom with the molecular plane tilted on the colloidal silver surface. The direction of charge transfer contribution to SERS has been discussed from the frontier orbital theory.