Conformational analysis, molecular structure, spectroscopic, NBO, reactivity descriptors, wavefunction and molecular docking investigations of 5,6-dimethoxy-1-indanone: A potential anti Alzheimer's agent.

The objective of the present study is focused to elucidate the structure of potential anti-Alzheimer's compound 5,6-Dimethoxy-1-indanone (5,6-DMI) and study its binding interaction towards the active site by molecular docking studies. The structural and various spectroscopic tools are used to understand the various interaction behaviors of the title compound. The theoretical calculation of 5,6-DMI molecule is computed by Gaussian 09W software with Density functional B3LYP and CAM-B3LYP method utilizing 6-311G(d,p) as basis set. The Natural Bond Orbital (NBO) analysis has been performed to find all possible transition was correlate with electronic transition. The Non covalent interaction of 5,6-DMI molecule was examined by adopt Reduced Density Gradient (RDG) analysis and colour filled ELF diagram. Molecular docking results suggest that 5,6-DMI may exhibit inhibitory activity against apoE protein and may act as potential against Alzheimer's disease.

Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques.

In this work we analyzed the vibrational spectra of 3,5-dinitrosalicylic acid (3,5DNSA) molecule. The total energy of eight possible conformers can be calculated by Density Functional Theory with 6-31G(d,p) as basis set to find the most stable conformer. Computational result identify the most stable conformer of 3,5DNSA is C6. The assignments of the vibrational spectra have been carried out by computing Total Energy Distribution (TED). The molecular geometry, second order perturbation energies and Electron Density (ED) transfer from filled lone pairs of Lewis base to unfilled Lewis acid sites for 3,5-DNSA molecular analyzed on the basis of Natural Bond Orbital (NBO) analysis. The formation of inter and intramolecular hydrogen bonding between OH and COOH group gave the evidence for the formation of dimer formation for 3,5-DNSA molecule. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra.

Differential sensitivity of prefrontal cortex and hippocampus to alcohol-induced toxicity.

The prefrontal cortex (PFC) is a brain region responsible for executive functions including working memory, impulse control and decision making. The loss of these functions may ultimately lead to addiction. Using histological analysis combined with stereological technique, we demonstrated that the PFC is more vulnerable to chronic alcohol-induced oxidative stress and neuronal cell death than the hippocampus. This increased vulnerability is evidenced by elevated oxidative stress-induced DNA damage and enhanced expression of apoptotic markers in PFC neurons. We also found that one-carbon metabolism (OCM) impairment plays a significant role in alcohol toxicity to the PFC seen from the difference in the effects of acute and chronic alcohol exposure on DNA repair and from exaggeration of the damaging effects upon additional OCM impairment in mice deficient in a key OCM enzyme, methylenetetrahydrofolate reductase (MTHFR). Given that damage to the PFC leads to loss of executive function and addiction, our study may shed light on the mechanism of alcohol addiction.

Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of L-Asparagine Monohydrate by Density Functional Theory approach.

In this work we report the vibrational spectral analysis of l-Asparagine Monohydrate (LAM) molecule by using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry, harmonic vibrational wavenumbers, various bonding features have been computed using density functional B3LYP method with 6-311G(d,p) as basis set. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in σ(*) and π(*) antibonding orbitals and second order delocalization energies E((2)) confirms the occurrence of Intramolecular Charge Transfer (ICT) within the molecule. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental spectra.

Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic acid by DFT approach.

Vibrational spectral analysis of 4-amino-3-hydroxy-1-naphthalenesulfonicacid (4A3HNSA) molecule were carried out using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry, harmonic vibrational wavenumbers, various bonding features have been computed using density functional B3LYP method with 6-31G(d,p) as basis set. The Non-Linear Optical (NLO) behavior of 4A3HNSA has been studied by determination of the electric dipole moment (µ) and hyperpolarizability ß using HF/6-31G(d,p) method. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in σ(*) and π(*) antibonding orbitals and second order delocalization energies (E2) confirms the occurrence of Intramolecular Charge Transfer (ICT) within the molecule. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental spectra.

Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin.

In this work, we report harmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of Umbelliferone also known as 7-hydroxycoumarin (7HC). The optimized geometric bond lengths and bond angles obtained by computation (monomer and dimmer) shows good agreement with experimental XRD data. Harmonic frequencies of 7HC were determined and analyzed by DFT utilizing 6-311+G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of Normal Coordinate Analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). The change in electron density (ED) in the σ* and π* antibonding orbitals and stabilization energies E(2) have been calculated by Natural Bond Orbital (NBO) analysis to give clear evidence of stabilization originating in the hyperconjugation of hydrogen-bonded interaction. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra. Microbial activity of studied compounds was tested against Staphylococcus aureus, Streptococcus pyogenes, Bacillus subtilis, Escherichia coli, Psuedomonas aeruginosa, Klebsiella pneumoniae, Proteus mirabilis, Shigella flexneri, Salmonella typhi and Enterococcus faecalis.

Experimental (FT-IR, FT-Raman and UV-Vis) spectra and theoretical DFT investigations of 2,3-diaminophenazine.

Vibrational analysis of the planar electron-rich heterocyclic 2,3-diaminophenazine (DAP) molecule was carried out using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry, harmonic vibrational wavenumbers, various bonding features have been computed using density functional method. The calculated molecular geometry parameters have been compared with XRD data. The detailed interpretation of the vibrational spectra has been carried out. The first order hyperpolarizability (ß(0)) of the molecular system and related properties (ß, α(0) and Δα) of DAP are calculated using HF/6-31G(d,p) method on the basis of finite-field approach. Vibrational analysis reveals that the simultaneous IR and Raman activation of the C-C stretching mode in the molecule provide the evidence for the charge transfer interaction takes place from electron donating group to the ring. The energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental spectra.

NMR spectral study of some 2r,6c-diarylpiperidin-4-one (3'-hydroxy-2'-naphthoyl)hydrazones with special reference to γ-syn effect.

1H and 13C NMR spectra have been recorded for 2r,6c-diarylpiperidin-4-one (3'-hydroxy-2'-naphthoyl)hydrazones 10-17 and 3,3-dimethyl-2r,6c-bis(p-methoxyphenyl)piperidin-4-one (5). For selected compounds 2D NMR spectra have been recorded. The spectral data along with those reported for related compounds are used to study the effect of a heteroatom X on the 13C chemical shift of a γ-carbon with X Cα Cß Cγ torsional angle close to 0°, termed as γ-syn effect. Also γ-gauche and δ-effects of the alkyl groups at C-3 on the carbons of the aryl group at C-2 have been studied. The chemical shifts for the naphthalene ring are in accord with the mesomeric and steric effects of the carbonyl and hydroxy groups.

Sagittal plane analysis of head, neck, and trunk kinematics and electromyographic activity during locomotion.

STUDY DESIGN: Descriptive study examining kinematic and electromyographic (EMG) patterns of the upper body during walking. OBJECTIVE: To examine trunk, neck, and head movements to determine a mechanism for upper body stabilization during walking. BACKGROUND: Dynamic balance of the upper body during walking provides a stable base for function of sensory systems. Prior investigations of upper body motion during walking were limited to examination of isolated segments, or examination of the upper body as a single unit. In our study, the upper body is examined as 3 segments: the trunk, neck, and head. METHODS AND MEASURES: Sagittal plane walking patterns were examined in 8 unimpaired young adults. Markers placed on the trunk, neck, and head segments were recorded on videotape. Angles were calculated with respect to an external horizontal reference to determine segment position relative to space. EMG measures were obtained from erector spinae, rectus abdominus, semispinalis capitis, and sternocleidomastoid muscles. RESULTS: Results showed dynamic stability was accomplished through maintenance of a posture where the trunk was flexed, the neck was extended and the head was flexed. The trunk segment demonstrated greatest stability with the neck being the least stable of the 3 segments. Movements of upper body segments showed a tendency for the head and neck to move opposite to the trunk. EMG data demonstrated erector spinae muscle activity occurring near heel contact of each limb followed by trunk extension. The remaining muscles exhibited variable patterns of activity. CONCLUSIONS: These data indicate that movements of the upper body help to maintain a posture that promotes stability of these segments during walking. The trunk was the most stable of the three segments thereby, providing a stable platform for head and neck movement. Erector spinae muscle activity contributed to upper body movements by extending the trunk to maintain balance at heel contact. These results provide a basis for studying changes in dynamic stability that occur with age.