Molecular structure determination, spectroscopic, quantum computational studies and molecular docking of 4-(E)-[2-(benzylamino)phenylimino) methyl-2]ethoxy phenol.

A Schiff base compound 4-(E)-[2-(benzylamino)phenylimino)methyl-2]ethoxy phenol (4BPM2EP) was synthesized and spectroscopic characterization was performed using experimental methods such as FT-IR, FT-Raman and UV-Vis spectroscopy. Density functional theory (DFT/B3LYP/6-311++G(d,p)) computation was used to investigate the optimized molecular geometry, harmonic vibrational wavenumber, NMR chemical shifts, natural bond orbital (NBO) analysis, non-linear optical (NLO) properties, molecular electrostatic potential (MEP) map and Mulliken atomic charges of 4BPM2EP molecule. TD-DFT calculations have been carried out on the optimized geometry at gaseous phase, DMSO and ethanol to further understand the electronic transitions and solvents effect on the UV-Vis spectra of the compound.

A novel anticancer chromeno-pyrimidine analogue inhibits epithelial-mesenchymal transition in lung adenocarcinoma cells.

Cancer is the second most dreaded disease worldwide. It is either acquired or inherited leading to the accompanying undesirable changes in the affected cells. Most existing chemotherapeutic drugs show enormous side effects.

Fabrication of Sustained Release System of Electrospun Poly(acrylic acid)/Dextran Nanofibers Using Emulsion Electrospinning as Wound Dressing Applications.

The burst release of drug is a problem associated with the use of common blending electrospinning. This problem can be avoided via fabrication of core-shell nanofibers where drug can be coated with polymer nanofibers as a shell. Moreover, there is a need to provide wound dressing with prolonged system of sustained release to accelerate the recovery of the wound.

Mass spectrometric method for distinguishing isomers of dexamethasone via fragment mass ratio: An HRMS approach.

The major challenge in identifying dexamethasone, betamethasone, and paramethasone from a mixture of these corticosteroids is difficulty in achieving an efficient separation. In this study, we aimed to develop an efficient technique to identify these co-eluting isomers based on the mass spectral patterns of them and their corresponding phase II metabolites after electrospray ionization. Fragmentation pathways in tandem mass spectrometry revealed acceptable specificity within the groups of conjugates.

Vibrational spectroscopy investigation and density functional theory calculations on (E)-N'-(4-methoxybenzylidene) benzohydrazide.

The FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N'-(4-methoxybenzylidene) benzohydrazide (MBBH) have been recorded and analyzed. The optimized geometrical parameters were calculated. The complete vibrational assignments were performed on the basis of TED of the vibrational modes, calculated with the help of SQM method.

Synthesis, structural and spectral analysis of 1-(pyrazin-2-yl) piperidin-2-ol by density functional theory.

The organic compound 1-(pyrazin-2-yl) piperidin-2-ol (abbreviated as PPOL) has been synthesized and characterized by IR, Raman, (1)H NMR and UV-Vis spectroscopy. The Fourier-transform Raman (3500-50cm(-1)) and infrared spectra (4000-400cm(-1)) were recorded in the solid state and interpreted by comparison with theoretical spectra derived from density functional theory (DFT) calculations. The optimized geometry, frequency and intensity of the vibrational bands of the compound was obtained by the density functional theory using 6-31G(d,p) basis set.

Design, synthesis and structure--activity relationship (SAR) studies of imidazo[4,5-b]pyridine derived purine isosteres and their potential as cytotoxic agents.

Drug resistance to chemotherapeutic agents paved the way to develop novel synthetic molecules which are active on MDR cancer cell lines. Regio-isomeric imidazo[4,5-b]pyridine analogues were synthesized and evaluated for their cytotoxic activity against a range of cancer cell lines. The structure-activity relationship (SAR) studies of the imidazopyridine analogues are also described.

Crystal structure of 3-({[(thio-phen-2-yl)methyl-idene]hydrazin-yl}carbon-yl)pyridinium chloride dihydrate.

In the title compound, C11H10N3OS(+)·Cl(-)·2H2O, the organic cation exhibits a dihedral angle of 21.26 (8)° between the mean planes of the pyridine and thio-phene rings, and dihedral angles of 15.11 (9) and 6.

Synthesis, structural and spectral analysis of (E)-N'-(4-Methoxybenzylidene)pyridine-3-carbohydrazide dihydrate by density functional theory.

New nonlinear optical crystal, (E)-N'-(4-Methoxybenzylidene)pyridine-3-carbohydrazide dihydrate (MBP3CD 2H2O) has been synthesized and grown as a single crystal by the slow evaporation solution growth technique. The compound was characterized by FTIR (4000-400 cm(-1)), FT-Raman (3500-50 cm(-1)) and UV-Vis (800-200 nm) spectroscopy. The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of MBP3CD 2H2O have been investigated experimentally and theoretically using Gaussian03 software package were performed using B3LYP method with the 6-31G(d,p) basis set.