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. The assignments of vibrational modes were performed on the basis of total energy distribution (TED) using VEDA 4 program and were compared with experimental data. Molecular docking study was performed using Glide program to establish the information about the interactions between the topoisomerase DNA gyrase enzymes and the novel compound in order to explore the biological behaviour of the examined compound. The compound screened against four pathogens two gram positive, two gram negative and two fungal strains had shown good anti-bacterial and antifungal behaviour. Furthermore the compound was subjected to in-silico ADMET studies.Communicated by Ramaswamy H. Sarma.

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. Currently, electrospun ciprofloxacin loaded poly(acrylic acid)/Dextran (Cipro@PAA/Dex) core-shell nanofibers can be prepared in green method using emulsion electrospinning. For comparison study, blend electrospun nanofibers (Cipro/PAA/Dex) was also prepared. The entrapment of drug into the polymeric material and the interaction between polymer blends were confirmed by FT-IR. Moreover, DSC was used to identify the type of interaction between polymeric chains. Field emission scanning electron microscope (FE-SEM) was used to study the nanofiber morphology and transmission electron microscope (TEM) and confocal laser scanning microscope (CLSM) were used to confirm the formation of core-shell structure. In vitro drug release profile was monitored by UV-Vis spectrophotometer and the results showed that Cipro@PAA/Dex exhibited controlled release behavior whereas Cipro/PAA/Dex showed burst release behavior. Moreover, the release mechanism is kinetically followed diffusion.

A highly efficient precatalytic system (XPhos-PdG2) for the Suzuki-Miyaura cross-coupling of 7-chloro-1H-pyrrolo[2,3-c]pyridine employing low catalyst loading.

An expedient catalytic method for the synthesis of diverse 7-(hetero) aryl-1H-pyrrolo[2,3-c]pyridine analogues via microwave-assisted Suzuki-Miyaura cross-coupling reaction with excellent yield was developed. The method is found to be compatible with various boronic acids and potassium organotrifluoroborates. The formation of highly stable monoligated catalytic species is found to be instrumental in driving the reactions to excellent conversions in Suzuki-Miyaura coupling. Herein, we report our findings on the use of a highly efficient precatalytic system (XPhos-PdG2), containing a bulky monodentate biaryl ligand which allows the rapid reductive elimination to form the true monoligated Pd(0) catalytic species, thereby facilitating the Suzuki coupling reaction of 7-chloro, 6-azaindole system containing unprotected free N-H group with excellent conversions employing low catalyst loadings. Also, we observed that the use of near stoichiometric potassium organotrifluoroborate reagents as alternative coupling partners for boronic acids, which are prone to protodeboronation, resulted in excellent conversions.

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. NBO analysis has been carried out to explore the hyperconjugative interactions and their second order stabilization energy within the molecule. The molecular orbitals (MO's) and its energy gap were studied. The first order hyperpolarizability (ß0) and related properties (ß, α0, Δα) of MBBH are also calculated. All theoretical calculations were performed on the basis of B3LYP/6-311++G(d,p) level of theory.

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. In the optimized geometry results shows that geometry parameters are good agreement with XRD values. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. In calculation of electronic absorption spectra, TD-DFT calculations were carried out in the both gas and solution phases. (1)H NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. (1)H NMR analysis is evident for O-H⋯O intermolecular interaction of the title molecule. The thermodynamic properties of the title compound have been calculated at different temperatures and the results reveal that the standard heat capacities (Cp,m), standard entropies (Sm) and standard enthalpy changes (Hm) increase with rise in temperature. In addition, HOMO and LUMO energies and the first-order hyperpolarizability have been computed.

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. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using Natural Bond Orbital (NBO) analysis. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of nonlinear optics. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. In addition, molecular electrostatic potential (MEP), frontier molecular orbital (FMO) analysis were investigated using theoretical calculations. The chemical reactivity and thermodynamic properties (heat capacity, entropy and enthalpy) of MBP3CD 2H2O at different temperature are calculated.

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. Analogue 6b displayed strong cytotoxicity and good microsomal stability.