Stereochemical control of reductions. 9. Haptophilicity studies with 1,1-disubstituted 2-methyleneacenaphthenes

A series of 1-methyl-2-methyleneacenaphthenes has been synthesized, bearing an additional variable substituent (R) at the 1-position. These compounds have been hydrogenated in ethanol over a 5% Pd/C catalyst under standardized conditions in order to assess the haptophilicity of R, its ability to enforce addition of hydrogen from its own face of the molecule by coordination to the catalyst surface. The order of decreasing haptophilicity, assessed as the product epimer ratio, for the groups studied was R = CH(2)NH(2), CH(2)NMe(2), CH(2)OH, CHNOH, CH(2)OMe, CHO, CONH(2), CH(2)NHCOMe, COOK, COMe, CN, CONHOH, COOH, COOMe, COONa, COOLi. Because knowledge of group haptophilicities offers potential for stereochemical control in such reductions, comparisons are provided with haptophilic orders found in other molecular systems. It is shown that absolute haptophilicities can be manipulated by varying the dielectric constant of the solvent employed.     

Chemical and Pharmacological Profiling of Wrightia coccinea (Roxb. Ex Hornem.) Sims Focusing Antioxidant,Cytotoxic, Antidiarrheal,Hypoglycemic, and Analgesic Properties

The aim of the study was to conduct phytochemical and pharmacological investigations of Wrightia coccinea (Roxb. ex Hornem.) Sims via several in vitro, in vivo, and in silico models. A total of four compounds were identified and isolated from the methanol extract of the bark and the methanol extract of the seed pulp of W. coccinea through successive chromatographic techniques and were characterized as 3β-acetyloxy-olean-12-en-28-ol (1), wrightiadione (2), 22β-hydroxylupeol (3), and β-sitosterol (4) by spectroscopic analysis. The aqueous fraction of the bark and chloroform fraction of the fruits provided the most potent antioxidant capacity (IC₅₀ = 7.22 and 4.5 µg/mL, respectively) in DPPH free radical scavenging assay compared with the standard ascorbic acid (IC₅₀ = 17.45 µg/mL). The methanol bark extract and the methanol fruit coat extract exerted anti-diarrheal activity by inhibiting 74.55 ± 0.67% and 77.78 ± 1.5% (mean ± SEM) of the diarrheal episode in mice, respectively, after four hours of loading the samples. In the hypoglycemic test, the methanol bark extract and the methanol fruit coat extract (400 mg/kg) produced a significant (p < 0.05) reduction in the blood glucose level in mice. Both doses of the plant extracts (200 mg/kg and 400 mg/kg) used in the study induced a significant (p < 0.05) increase in pain reaction time. The in vitro and in vivo findings were supported by the computational studies. The isolated compounds exhibited higher binding affinity compared with the standard drugs towards the active binding sites of glutathione reductase, epidermal growth factor receptor (EGFR), kappa opioid receptor, glucose transporter 3 (GLUT 3), Mu opioid receptor, and cyclooxygenase 2 (COX-2) proteins due to their potent antioxidant, cytotoxic, anti-diarrheal, hypoglycemic, and central and peripheral analgesic properties, respectively. The current findings concluded that W. coccinea might be a potential natural source for managing oxidative stress, diarrhea, hyperglycemia, and pain. Further studies are warranted for extensively phytochemical screening and establishing exact mechanisms of action.     

Evaluation of Phytochemistry and Pharmacological Properties of Alnus nitida

In the current study, the anti-inflammatory and analgesic potential of Alnus nitida (leaves and fruits) was evaluated in the Sprague-Dawley rat. Traditionally, A. nitida was used for the treatment of inflammatory ailments. However, A. nitida leaves and fruits have not been yet reported regarding any potential medicinal effects. Leaves/fruits of A. nitida were extracted with methanol and fractionated to attain n-hexane, chloroform, ethyl acetate and aqueous fractions. These extracts were then evaluated for in vivo analgesic and anti-inflammatory potential. For in vivo anti-inflammatory activity, carrageenan-induced paw edema assay, Freunds’ complete adjuvant-induced edema, xylene-induced ear edema and histamine-induced paw edema models were used in rats, which showed significant (p < 0.01) reduction (70–80%) in edema in comparison of inflammatory controls. On other hand, for the analgesic assessment, hot plate assay and acetic acid-induced writhing tests were used, which showed a significant (p < 0.01) rise in latency time (40–60%) as compared with pain-induced controls. These results were comparable with standard drugs in a concentration-dependent manner and no mortality or toxicity was observed during all experiments. Then, for the identification of chemical constituents gas chromatography–mass spectrometry (GC-MS) analysis was performed, which indicated the presence of neophytadiene, 3,7,11,15-Tetramethyl-2-hexadecen-1-ol, phytol and vitamin E, justifying the use of A. nitida to treat inflammatory disorders.     

Blocked-micropores,surface functionalized,bio-compatible and silica-coated iron oxide nanocomposites as advanced MRI contrast agent

Quasi-critical fluctuations occur close to critical points or close to continuous phase transitions. In three-dimensional systems, precision tuning is required to access the fluctuation regime. Lowering the dimensionality enhances the parameter space for quasi-critical fluctuations considerably. This enables one to make use of novel properties emerging in fluctuating systems, such as giant susceptibilities, Casimir forces or novel quasi-particle interactions. Examples are discussed ranging from simple metal–adsorbate systems to unconventional superconductivity in iron-based superconductors.     

Strong resonance enhancement of a single harmonic generated in the extreme ultraviolet range

We report the demonstration of strong resonance enhancement of a single high-order harmonic in the extreme ultraviolet (XUV) region generated from the interaction of a femtosecond pulse with low-ionized In ablation. A strong 13th harmonic (61.2 nm) of Ti:sapphire laser radiation with output intensity almost two orders of magnitude higher than neighboring harmonics was observed in these studies. The high conversion efficiency of the 13th harmonic (8 x 10(-5)) is attributed to multiple collisions of electron trajectories with the origin due to multiphoton resonance with the In ion.     

Structural, electronic, and optical properties of ZnOl_xSex alloys using first-principles calculations

The structural, electronic, and optical properties of binary ZnO, ZnSe compounds, and their ternary ZnOl_xSex alloys are computed using the accurate full potential linearized augmented plane wave plus local orbital （FP-LAPW ＋ lo） method in the rocksalt （B 1） and zincblende （B3） crystallographic phases. The electronic band structures, fundamental energy band gaps, and densities of states for ZnO1_xSex are evaluated in the range 0 〈 x 〈 1 using Wu-Cohen （WC） generalized gradient approximation （GGA） for the exchange-correlation potential. Our calculated results of lattice parameters and bulk modulus reveal a nonlinear variation for pseudo-binary and their ternary alloys in both phases and show a considerable deviation from Vegard＇s law. It is observed that the predicted lattice parameter and bulk modulus are in good agreement with the available experimental and theoretical data. We establish that the composition dependence of band gap is semi-metallic in B1 phase, while a direct band gap is observed in B3 phase. The calculated density of states is described by taking into account the contribution of Zn 3d, O 2p, and Se 4s, and the optical properties are studied in terms of dielectric functions, refractive index, reflectivity, and energy loss function for the B3 phase and are compared with the available experimental data.     

Dynamic characteristics of nanoindentation in Ni:A molecular dynamics simulation study

In this work,three-dimensional molecular dynamics simulation is carried out to elucidate the nanoindentation behaviour of single crystal Ni.The substrate indenter system is modelled using hybrid interatomic potentials including the manybody potential(embedded atom method) and two-body Morse potential.The spherical indenter is chosen,and the simulation is performed for different loading rates from 10 m/s to 200 m/s.Results show that the maximum indentation load and hardness of the system increase with the increase of velocity.The effect of indenter size on the nanoindentation response is also analysed.It is found that the maximum indentation load is higher for the large indenter whereas the hardness is higher for the smaller indenter.Dynamic nanoindentation is carried out to investigate the behaviour of Ni substrate to multiple loading-unloading cycles.It is observed from the results that the increase in the number of loading unloading cycles reduces the maximum load and hardness of the Ni substrate.This is attributed to the decrease in recovery force due to defects and dislocations produced after each indentation cycle.     

Computer simulations of astronomical objects as seen by ground based optical telescopes

Computer simulations were carried out to investigate the limitations imposed by atmospheric turbulence on observing astronomical objects by 3·5 and 1·25 m optical telescopes. These limitations were studied in terms of the modulation transfer function of a reference star and the autocorrelation function of a binary star. Results demonstrate the quantitative comparative study between these telescopes in the presence of different seeing conditions for both short- and long-exposure recording.     

Performance improvement of spectral amplitude coding-optical code division multiple access systems using NAND detection with enhanced double weight code

The bit-error rate (BER) performance of the spectral amplitude coding-optical code division multiple access (SACOCDMA) system has been investigated by using NAND subtraction detection technique with enhanced double weight (EDW) code. The EDW code is the enhanced version of double weight (DW) code family where the code weight is any odd number and greater than one with ideal cross-correlation. In order to evaluate the performance of the system, we used mathematical analysis extensively along with the simulation experiment. The evaluation results obtained using the NAND subtraction detection technique was compared with those obtained using the complementary detection technique for the same number of active users. The comparison results revealed that the BER performance of the system using NAND subtraction detection technique has greatly been improved as compared to the complementary technique.