Molecular dynamics investigation, Hirshfeld surface analysis, and molecular docking studies by quantum chemical evaluation of new novel NLO 5-hydroxy-3,6,7,8-tetramethoxyflavone.

CONTEXT: The molecular structure of the compound, spectroscopic investigations (FT-IR, FT-Raman, and NMR), and the frontier energy level analysis of 5-hydroxy-3,6,7,8-tetramethoxyflavone (5HTMF) were all examined using density functional theory (DFT) methods. Comparisons were made between predicted DFT theoretical vibrational wavenumbers and observed data. The chemical reactivity of 5HTMF was studied using DFT/PBEPBE approach that included frontier orbital energies, optical characteristics, and chemical descriptors. All our theoretical calculations have been done using the Gaussian 09W package. METHODS: The cytotoxic activity of the bioactive ligand was checked against human cancer cell lines A549 and MCF-7 in vitro by the MTT assay. Hence, the docking and in vitro activity against cancer cell lines display positive results. The present ligand performance appears to be a promising way for anticancer agents with better efficacy. A molecular docking study of 5HTMF drug against Bcl-2 protein structures was performed by using the open-source AutoDock 4.2 and AutoDock Vina tools program packages.

Conformational stability, vibrational spectra, NLO properties, NBO and thermodynamic analysis of 2-amino-5-bromo-6-methyl-4-pyrimidinol for dye sensitized solar cells by DFT methods.

The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 2-amino-5-bromo-6-methyl-4-pyrimidinol (ABrMP) were recorded in the region 4000-400 and 3500-100 cm(-1), respectively. The conformational stability, geometrical structure, vibrational frequencies, infrared intensities and Raman activities were carried out by DFT (B3LYP and LSDA) methods with 6-311++G(d,p) basis set. The calculated results show good agreement with observed spectra. The charge delocalization have been analyzed using NBO analysis by LSDA/6-311++G(d,p) level of theory. The NLO properties (µ, α0, Δα, ß0 and ßvec) have been computed quantum mechanically. The calculated HOMO and LUMO energies show that, the charge transfer occurs within the molecule. The solvent effects have been calculated using TD-DFT and the results are in good agreement with experimental measurements. The other molecular properties like Mulliken population analysis, electrostatic potential (ESP) and thermodynamic properties of the title compound at the different temperatures have been calculated.

Spectroscopic (FT-IR, FT-Raman and UV-Visible) investigations, NMR chemical shielding anisotropy (CSA) parameters of 2,6-Diamino-4-chloropyrimidine for dye sensitized solar cells using density functional theory.

The molecular structure, geometry optimization, vibrational frequencies of organic dye sensitizer 2,6-Diamino-4-chloropyrimidine (DACP) were studied based on Hartree-Fock (HF) and density functional theory (DFT) using B3LYP methods with 6-311++G(d,p) basis set. Ultraviolet-Visible (UV-Vis) spectrum was investigated by time dependent DFT (TD-DFT). Features of the electronic absorption spectrum in the UV-Visible regions were assigned based on TD-DFT calculation. The absorption bands are assigned to transitions. The interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer DACP is due to an electron injection process from excited dye to the semiconductor's conduction band. The observed and the calculated frequencies are found to be in good agreement. The energies of the frontier molecular orbitals (FMOS) have also been determined. The chemical shielding anisotropic (CSA) parameters are calculated from the NMR analysis, Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

Wheat-based traditional flat breads of India.

Wheat forms the basic ingredient for various bakery and traditional products. Wheat-based flat breads are one of the traditional products prepared in different parts of the world. Different regions of the world have inherited different preparation methods since time immemorial, which has led to the existence of traditional flat breads'. Being traditional, only a few have been extensively studied scientifically. India, being the second largest producer of wheat, has a great saga of traditional flat breads with different tastes and texture. This review is a compiled information related to the research studies carried out on some of the wheat-based traditional flat breads of India namely chapati, puri, tandoori roti, parantha (whole-wheat flour based) and parotta, naan, bhatura, kulcha (refined wheat flour based) which indicates the magnitude of attention they have drawn among the food scientists. The review delves upon the developments and improvements brought about in the storage stability and realization of large-scale production of few of these flat breads which has helped considerably to cater to the growing demand in the domestic as well as international markets. The review also indicates the possibility and the tremendous scope available for technological developments for traditional flat breads.

Structural study, NCA, FT-IR, FT-Raman spectral investigations, NBO analysis and thermodynamic properties of 2',4'-difluoroacetophenone by HF and DFT calculations.

In this work, the vibrational spectral analysis was carried out by FT-IR and FT-Raman spectroscopy in the regions of 4000-400 cm(-1) and 3500-100 cm(-1), respectively for 2',4'-difluoroacetophenone (DFAP). The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on Hartree-Fock (HF), density functional theory (DFT) using B3LYP and LSDA methods with 6-31G basis set combination. The mixing of the fundamental modes was determined with the help of potential energy distribution (PED). The energies of the frontier molecular orbitals have also been determined. Complete NBO analysis was also carried out using B3LYP/6-31G level of theory to find out the intramolecular electronic interactions and their stabilization energy. Thermodynamic properties of the title compound were calculated at the different temperature. Finally, the calculation results were applied to simulate FT-IR and FT-Raman spectra of the title compound which show good agreement with observed spectra.

Molecular structures, FT-IR and FT-Raman spectra, NBO analysis, NLO properties, reactive sites and quantum chemical calculations of keto-enol tautomerism (2-amino-4-pyrimidinol and 2-amino-pyrimidine-4(1H)-one).

The keto-enol tautomerism of 2-amino-4-pyrimidinol (APN) and 2-amino-pyrimidine-4(1H)-one (APO) are investigated by vibrational spectroscopy and quantum chemical method. FT-IR and FT-Raman spectra are recorded in the regions of 4000-400 cm(-1) and 3500-100 cm(-1), respectively for APN. Geometrical parameters, vibrational wavenumbers of APN and APO are predicted by density functional theory (DFT) employing B3LYP level with 6-311++G(d,p) and 6-311++G(2d,p) basis sets. The non-linear optical (NLO) properties of the title molecules are computed. The molecular electrostatic potential (MEP) surface maps are plotted and explained in detail. Natural bond orbital (NBO) analyses have been performed on APN molecule. The significant changes in occupancies and the energies of bonding and antibonding orbital have been explained in detail. Thermodynamic properties (heat capacities, entropies, and enthalpy) and their correlations with temperatures are also obtained from the calculated frequencies of the optimized structures. Reactivity descriptors, Fukui functions and electrophilic sites are found and discussed.

Tautomeric purine forms of 2-amino-6-chloropurine (N9H10 and N7H10): structures, vibrational assignments, NBO analysis, hyperpolarizability, HOMO-LUMO study using B3 based density functional calculations.

Two purine tautomers of 2-amino-6-chloropurine (ACP), in labeled as N(9)H(10) and N(7)H(10), were investigated by vibrational spectroscopy and quantum chemical method. The FT-IR and FT-Raman spectra of ACP have been recorded in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The measured spectra were interpreted by aid of a normal coordinate analysis following DFT full geometry optimization and vibrational frequency calculations at B3LYP/6-311++G(d,p) level. First-order hyperpolarizability, HOMO and LUMO energies were calculated at same level of theory. The calculated molecular geometry has been compared with the X-ray data. The observed and calculated frequencies were found in good agreement. The obtained NBO data and second-order perturbation energy values to elucidate the Lewis and non-Lewis types of bonding structures in the purine tautomer N(9)H(10), have indicated the presence of an intramolecular hyperconjucative interaction between lone pair N and N-C bond orbital.

Vanillin and isovanillin: comparative vibrational spectroscopic studies, conformational stability and NLO properties by density functional theory calculations.

This study is a comparative analysis of FT-IR and FT-Raman spectra of vanillin (3-methoxy-4-hydroxybenzaldehyde) and isovanillin (3-hydroxy-4-methoxybenzaldehyde). The molecular structure, vibrational wavenumbers, infrared intensities, Raman scattering activities were calculated for both molecules using the B3LYP density functional theory (DFT) with the standard 6-311++G(∗∗) basis set. The computed values of frequencies are scaled using multiple scaling factors to yield good coherence with the observed values. The calculated harmonic vibrational frequencies are compared with experimental FT-IR and FT-Raman spectra. The geometrical parameters and total energies of vanillin and isovanillin were obtained for all the eight conformers (a-h) from DFT/B3LYP method with 6-311++G(∗∗) basis set. The computational results identified the most stable conformer of vanillin and isovanillin as in the "a" form. Non-linear properties such as electric dipole moment (µ), polarizability (α), and hyperpolarizability (ß) values of the investigated molecules have been computed using B3LYP quantum chemical calculation. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecules.

Vibrational spectroscopic (FTIR and FT Raman) studies, first order hyperpolarizabilities and HOMO, LUMO analysis of p-toluenesulfonyl isocyanate using ab initio HF and DFT methods.

The Fourier transform infrared (FTIR) and FT Raman spectra of p-toluenesulfonyl isocyanate (p-tosyl isocyanate) have been measured. The molecular geometry, vibrational frequencies, infrared intensities, Raman activities and atomic charges have been calculated by using ab initio HF and density functional theory calculation (B3LYP) with 6-311+G(d,p) basis set. Complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the observed FTIR and FT Raman data. The thermodynamic functions of the title compound were also performed with the aid of HF/6-311+G(d,p) and B3LYP/6-311+G(d,p) levels of theory. Simulated FTIR and FT Raman spectra for p-tosyl isocyanate showed good agreement with the observed spectra. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The dipole moment (µ), polarizability (α) and the hyperpolarizability (ß) values of the investigated molecule have been computed using HF and B3LYP methods.

The effect of a nicorandil congener on isolated human myometrium.

OBJECTIVE: To determine the effect of a nicorandil congener, SG-209 on the myometrium. STUDY DESIGN: Isolated strips of myometrium, from nine women who underwent hysterectomy, were made to contract with 55 mM KCl before and after incubation with three concentrations of SG-209 (1.5, 3.0 and 10 microM). The mean height of contraction and the area under the curve were analysed using a non-parametric test. RESULTS: At a 10 microM concentration, SG-209 significantly decreased the mean area under the curve from 10.8 to 2.5 cm2 (p<0.05). CONCLUSION: SG-209 significantly relaxes the human non-pregnant myometrium. Along with its congener, nicorandil, it may be useful in clinical conditions that require uterine relaxation.

Acute idiopathic thrombocytopenic purpura in childhood: a case report.

Acute thrombocytopenic purpura is the most common of thrombocytopenias of the childhood. Clinical features include petechial lesions on oral mucosa, gingival bleeding and occasionally hemorrhage. A case of acute thrombocytopenic purpura is presented.