Label-free fluorescence detection of the depurination activity of ribosome inactivating protein toxins

Development of a simple label-free fluorescence hybridization assay to monitor the depurination activity of toxic ribosome inactivating proteins by using a fluorescent ligand that specifically pseudo base pairs with a cytosine residue opposite an abasic site is described. This method could be potentially implemented in screening platforms for the discovery of small molecules that inhibit the activity of these toxins.     

Structural and electronic properties of sulphur-doped boron nitride nanotubes

First-principles calculations based on density functional theory were performed to study the structural and electronic properties of sulphur substitution-doped boron nitride (BN) nanotubes, using the theory as implemented in SIESTA code, which uses non-conserving pseudo-potentials in fully non-local form and atomic orbitals as the basis set. The generalized gradient approximation (GGA) was used for the exchange–correlation (XC) potential. The tube selected was a (10, 0) BN nanotube that fell in the range of energy gap independent of the tube diameter. The electronic and structural properties for sulphur substitution in the boron and the nitrogen sites were studied. The structural arrangement in equilibrium conditions for S shows an outward radial deformation around the sulphur atom in the tube. The bandgap of the pristine BN nanotubes was found to be significantly modified on doping.     

Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells

As the demand for photovoltaics rapidly increases, there is a pressing need for the identification of new visible light absorbing materials for thin-film solar cells that offer similar performance to the current technologies based on CdTe and Cu(In,Ga)Se(2). Metal sulphides are the ideal candidate materials, but their band gaps are usually too large to absorb significant fractions of visible light. However, by combining Cu(+) (low binding energy d(10) band) and Sb(3+)/Bi(3+) (low binding energy s(2) band), the ternary sulphides CuSbS(2) and CuBiS(2) are formed, which have been gathering recent interest for solar cell applications. Using a hybrid density functional theory approach, we calculate the structural and electronic properties of these two materials. Our results highlight the stereochemical activity of the Sb and Bi lone pair electrons, and predict that the formation of hole carriers will occur in the Cu d(10) band and hence will involve oxidation of Cu(I).     

Exploration of a binding mode of benzothiazol-2-yl acetonitrile pyrimidine core based derivatives as potent c-Jun N-terminal kinase-3 inhibitors and 3D-QSAR analyses

C-Jun N-terminal kinase (JNK) is a therapeutic target for inhibitors which may provide clinical benefit in the pathogenesis of rheumatoid arthritis (RA) as well as in various apoptosis-related disorders. The benzothiazol-2-yl acetonitrile derivatives, recently reported by Pascale et al. (J. Med. Chem. 2005, 48, 4596-4607), are the first generation JNK inhibitors of this class. To understand inhibitory mechanisms and elucidate pharmacophoric properties of these derivatives molecular docking and 3D-QSAR studies were performed on a set of 44 compounds. Ligand Fit module of Cerius2 (4.9) was employed to locate the binding orientations of all the compounds within the JNK-3 ATP binding site. A good correlation (r2=0.810) between the calculated binding free energies (-PMF score) and the experimental inhibitory activities suggests that the identified binding conformations of these potential inhibitors are reliable. Based on the binding conformations, robust and highly predictive 3D-QSAR models were developed with conventional r2 0.886 and 0.802, full cross-validation r2 0.980 and 0.788, and predictive r2 0.965 and 0.968 for MFA and MSA, respectively. The interaction mode was demonstrated taking into consideration inhibitor conformation, hydrogen bonding, and electrostatic interaction. The 3D-QSAR model built in this study will provide clear guidelines for a novel inhibitor design based on the benzothiazole derivatives against JNK-3 for the treatment of inflammatory disorders.     

Quantum information entropy of modified Hylleraas plus exponential Rosen Morse potential and squeezed states

In this article, some information theoretic concepts are analyzed for modified Hylleraas plus exponential Rosen Morse potential in position and momentum space. The angular and radial contributions of the information density are graphically demonstrated for different states. The entropy densities have asymmetric shape which depends on the values of quantum numbers. The information entropy is analytically obtained for ground state of the potential whereas the numerical calculations have been performed for the higher states and Bialynicki‐Birula and Mycielski inequality is tested for various states using different parameters of the potential. It is shown that the information entropy is reduced, both in position and momentum space, for careful selection of some parameters. Further, it is found that there exist eigenstates exhibiting squeezing in information entropy of modified Hylleraas plus exponential Rosen Morse and Eckart potential. Interestingly, in case of Eckart potential, the squeezed states are obtained in position as well as momentum space and are attempted to saturate for some values of the parameters.     

Facile Iodine(III)-Mediated Approach for the Regioselective Chlorination of 2-Aryl-2,3-dihydro-4(1H)-quinolones

Oxidation of 2-aryl-2,3-dihydro-4(1H)-quinolones (1) with 1.5 equivalents of (dichloroiodo)benzene in dichloromethane at room temperature leads to regioselective chlorination, thereby offering an efficient method for the synthesis of new 2-aryl-6-chloro-2,3-dihydro-4(1H)-quinolones (3).     

On Minty variational principle for nonsmooth vector optimization problems with generalized approximate convexity

In this paper, we consider a nonsmooth vector optimization problem involving locally Lipschitz generalized approximate convex functions and find some relations between approximate convexity and generalized approximate convexity. We establish relationships between vector variational inequalities and nonsmooth vector optimization problem using the generalized approximate convexity as a tool.     

Synthesis of novel fluorescent benzo[a]pyrano[2,3-c]phenazine and benzo[a]chromeno[2,3-c]phenazine derivatives via facile four-component domino protocol

An efficient and practical route to novel fluorescent benzo[a]pyrano[2,3-c]phenazine framework has been developed by one-pot, four-component reaction of 2-hydroxynaphthalene-1,4-dione, 1,2-phenylenediamines, aromatic aldehydes, and Meldrum’s acid in glacial acetic acid at 70 °C. Photophysical studies of these compounds have been reported. Reactions involving cyclohexane-1,3-dione/5-methylcyclohexane-1,3-dione/dimedone in the place of Meldrum’s acid yielded corresponding benzo[a]chromeno[2,3-c]phenazine derivatives. Crystal structure of 3k established the regioisomer formed. Mild reaction conditions, good yields, short reaction time, and easy separation are some of the salient features of the present protocol.     

Synergic effect of Type II ZnO/BiVO4 magnetic heterostructures for visible light-driven degradation of bisphenol A and methyl violet

Construction of an effective heterojunction for unimpeded flow of photogenerated charges and their prolonged separation is imperative for environmental photocatalysis. Herein, we have designed an efficient magnetic ZnO/BiVO₄ type-II heterostructure, which was employed for proficient degradation of persistent methyl violet dye with an efficiency of 97.6% in 90 min and a hazardous organic pollutant, namely, bisphenol A. UV-DRS and photoluminescence studies demonstrated that the fabricated nanocomposite exhibited effective light absorption and prolonged charge separation, thereby resulting in high photocatalytic efficacy under visible light irradiation. The efficacy of developed magnetic ZnO/BiVO₄ was also compared with pristine BiVO₄ and undoped magnetic ZnO, which indicated that the constructed heterostructure displayed approximately threefold and sixfold activity in contrast with bare BiVO₄ and undoped magnetic ZnO nanoparticles, respectively. Radical trapping studies, ESR analysis along with GC-MS analysis were conducted to elucidate the mechanistic pathway during the photodegradation process. This work provides a rational technical approach and research ideas for photocatalytic degradation of harmful organic pollutants in an environment-friendly manner by employing energy-efficient LEDs. Besides, good recyclability of catalyst makes it a promising candidate for large-scale applications.     

Toxicological effects,biological aspects and spectral characterization of organoboron(III) complexes of sulfonamide‐imines

The toxicological effects, biological aspects and spectral characterization of organoboron(III) complexes of sulfonamide‐imines derived by the condensation of salicylaldehyde with different sulfa‐drugs are described. The benzene‐soluble, high‐molecular‐weight complexes have been characterized using a wide range of analytical and spectroscopic techniques, viz. UV, IR, ¹H and ¹¹B NMR. On the basis of these studies, it is inferred that the imines derived from sulfa drugs and salicylaldehyde behave as dibasic tridentate ligands and thus provide a tetrahedral environment around the boron atom. Finally, all these complexes have been screened for their antimicrobial activity against a variety of fungal and bacterial strains and their toxicological effects on male albino rats examined at the dosages employed. Copyright © 2004 John Wiley & Sons, Ltd.