An approach towards the oxidation of 2-amino-4H-chromenes to 2-imino-2H-chromenes

A novel method for the synthesis of 2-imino-2H-benzo[h]chromenes via the sequential addition of N-chlorosuccinimide and triethylamine to 2-amino-4H-benzo[h]chromenes has been established. This reaction protocol represents an efficient synthetic strategy to form iminochromene derivatives under mild reaction conditions, which utilizes readily accessible aminochromenes as starting materials and tolerates a wide range of substrates.     

Phytochemical constituents from dietary plant Citrus hystrix

Chemical investigation of the fruit peel of dietary plant Citrus hystrix offered two new flavones 5,6,4′-trihydroxypyranoflavone I and 5,4′-dimethyl-6-prenylpyranoflavone XIII besides 11 known compounds. The structures of all compounds were elucidated with the aid of suitable analytical methods like 1D, 2D-NMR, mass and single crystal X-ray analysis. An X-ray crystal study of compound II was done for the first time and the compounds I–VI, XI and XII are hitherto not reported from this plant. Biological studies revealed that compound I found to have a good antidiabetic and antiacetylcholinesterase activities meanwhile compounds II, III and V showed a significant free radical scavenging ability as well as antioxidant capacity. In addition, compounds I, IV, V and VI showed cytotoxicity against U87, A549 and MCF-7 cells. Overall, the new compound I showed valuable bioactive properties. Due to insufficient quantity of compound XIII, biological studies were not done.     

Synthesis, growth and characterization of a new nonlinear optical material: 4-phenylpyridinium hydrogen squarate (4PHS)

A novel organic non-linear optical organic single crystal of 4-phenylpyridinium hydrogen squarate (4PHS) has been synthesized and successfully grown from aqueous solutions by slow evaporation solution growth method. In the present investigation the title compound has been synthesized by taking equimolar quantity of 4-phenylpyridine and squaric acid and mixed thoroughly using double distilled water as the solvent. The prepared concentrated solution was placed in an undisturbed condition, and then the solution was periodically inspected. The good quality single crystals have been harvested in a time span of 3 weeks. Then the grown crystal was characterized as single crystal XRD, differential thermal analysis, thermogravimetric analysis, FTIR, UV-vis-NIR, SHG, (1)H NMR and (13)C NMR analyses, respectively. The observed results from the characterization analyses show its suitability for NLO applications when compared with some of the existing organic crystals. The relative second harmonic generation of this grown crystal was found to be five times higher than that of KDP crystal. The UV cut-off wavelength and decomposition temperature of this grown crystal were also comparatively better. (1)H NMR and (13)C NMR spectroscopic studies were employed to elucidate the structure of the grown specimen.     

Synthesis, growth, structural, spectroscopic and optical studies of a new semiorganic nonlinear optical crystal: L-valine hydrochloride

Single crystals of a new semiorganic nonlinear optical (NLO) material, L-valine hydrochloride (LVHCl), having dimensions up to 20 mm x 6 mm x 4 mm have been grown by slow evaporation solution growth technique. Single crystal X-ray diffraction studies confirm that the grown crystal belongs to the monoclinic system. The functional groups presented in the crystal were confirmed by Fourier transform infrared (FTIR) technique. Optical transmission spectrum shows very low absorption in the entire visible region. Differential thermal and thermogravimetric analyses confirmed that the crystal is stable up to 211 degrees C. The powder second harmonic generation (SHG) efficiency of LVHCl is 1.7 times efficient as potassium dihydrogen phosphate (KDP).     

Evaluation of Lignocellulosic Wastes for Production of Edible Mushrooms

The degradation of lignocellulosic wastes such as paddy straw, sorghum stalk, and banana pseudostem was investigated during solid-state fermentation by edible mushrooms Pleurotus eous and Lentinus connotus. Biological efficiency of 55-65% was observed in paddy straw followed by sorghum stalk (45%) and banana pseudostem (33%) for both fungal species. The activity of extracellular enzymes, namely cellulase, polyphenol oxidase, and laccase, together with the content of cellulose, lignin, and phenols, was studied in spent substrates on seventh, 17th, and 27th days of spawning, and these values were used as indicators of the extent of lignocellulosic degradation by mushroom. Both the mushroom species proved to be efficient degraders of lignocellulosic biomass of paddy straw and sorghum stalk, and the extent of cellulose degradation was 63-72% of dry weight (d.w.), and lignin degradation was 23-30% of the d.w. In banana pseudostem, the extent of the degradation was observed to be only 15-22% of the d.w. for both lignin and cellulose. Preferential removal of cellulose during initial growth period and delayed degradation of lignin were observed in all three substrates. This is associated with decrease in activity of cellulase and polyphenol oxidase and increase in laccase activity with spawn aging in spent substrates. Thus, bioconversion of lignocellulosic biomass by P. eous and L. connotus offers a promising way to convert low-quality biomass into an improved human food.     

Large scale free energy calculations for blind predictions of protein–ligand binding: the D3R Grand Challenge 2015

We describe binding free energy calculations in the D3R Grand Challenge 2015 for blind prediction of the binding affinities of 180 ligands to Hsp90. The present D3R challenge was built around experimental datasets involving Heat shock protein (Hsp) 90, an ATP-dependent molecular chaperone which is an important anticancer drug target. The Hsp90 ATP binding site is known to be a challenging target for accurate calculations of ligand binding affinities because of the ligand-dependent conformational changes in the binding site, the presence of ordered waters and the broad chemical diversity of ligands that can bind at this site. Our primary focus here is to distinguish binders from nonbinders. Large scale absolute binding free energy calculations that cover over 3000 protein–ligand complexes were performed using the BEDAM method starting from docked structures generated by Glide docking. Although the ligand dataset in this study resembles an intermediate to late stage lead optimization project while the BEDAM method is mainly developed for early stage virtual screening of hit molecules, the BEDAM binding free energy scoring has resulted in a moderate enrichment of ligand screening against this challenging drug target. Results show that, using a statistical mechanics based free energy method like BEDAM starting from docked poses offers better enrichment than classical docking scoring functions and rescoring methods like Prime MM-GBSA for the Hsp90 data set in this blind challenge. Importantly, among the three methods tested here, only the mean value of the BEDAM binding free energy scores is able to separate the large group of binders from the small group of nonbinders with a gap of 2.4 kcal/mol. None of the three methods that we have tested provided accurate ranking of the affinities of the 147 active compounds. We discuss the possible sources of errors in the binding free energy calculations. The study suggests that BEDAM can be used strategically to discriminate binders from nonbinders in virtual screening and to more accurately predict the ligand binding modes prior to the more computationally expensive FEP calculations of binding affinity.     

Biosensing and drug delivery by polypyrrole

Conducting polypyrrole is a biological compatible polymer matrix wherein number of drugs and enzymes can be incorporated by way of doping. The polypyrrole, which is obtained as freestanding film by electrochemical polymerization, has gained tremendous recognition as sophisticated electronic measuring device in the field of sensors and drug delivery. In drug delivery the reversing of the potential 100% of the drug can be released and is highly efficient as a biosensor in presence of an enzyme. In this review we discuss the applications of conducting polypyrrole as biosensor for some biomolecules and drug delivery systems.     

Shock amplification,curve veering and the role of damping

The circumstances are investigated under which high peak acceleration can occur in the internal parts of a system when subjected to impulsive driving on the outside. Previous work using a coupled beam model has highlighted the importance of veering pairs of modes. Such a veering pair can be approximated by a lumped system with two degrees of freedom. The worst case of acceleration amplification is shown to occur when the two oscillators are tuned to the same frequency, and for this case closed-form expressions are derived to show the parameter dependence of the acceleration ratio on the mass ratio and coupling strength. Sensitivity analysis of the eigenvalues and eigenvectors indicates that mass ratio is the most sensitive parameter for altering the veering behaviour in an undamped system. Non-proportional damping is also shown to have a strong influence on the veering behaviour. The study gives design guidelines to allow permissible acceleration levels to be achieved by the choice of the effective mass and damping of the indirectly driven subsystem relative to the directly driven subsystem.