Antiviral phytochemicals identification from Azadirachta indica leaves against HCV NS3 protease: an in silico approach

Hepatitis C virus (HCV) is a major health problem across the world affecting the people of all age groups. It is the main cause of hepatitis and at chronic stage causes liver cirrhosis and hepatocellular carcinoma. Various therapeutics are made against HCV but still there is a need to find out potential therapeutics to combat the virus. The goal of this study is to identify the phytochemicals of Azadirachta indica leaves having antiviral activity against HCV NS3 protease through molecular docking and simulation approach. Results show that the compound 3-Deacetyl-3-cinnamoyl-azadirachtin possesses good binding properties with HCV NS3/4A protease. It can be concluded from this study that Deacetyl-3-cinnamoyl-azadirachtin may serve as a potential inhibitor against NS3/4A protease.     

On duality between étale groupoids and Hopf algebroids

For any étale Lie groupoid G over a smooth manifold M, the groupoid convolution algebra of smooth functions with compact support on G has a natural coalgebra structure over the commutative algebra which makes it into a Hopf algebroid. Conversely, for any Hopf algebroid A over we construct the associated spectral étale Lie groupoid over M such that is naturally isomorphic to G. Both these constructions are functorial, and is fully faithful left adjoint to . We give explicit conditions under which a Hopf algebroid is isomorphic to the Hopf algebroid of an étale Lie groupoid G.     

Single Unit Cell Bismuth Tungstate Layers Realizing Robust Solar CO2 Reduction to Methanol

Solar CO₂ reduction into hydrocarbons helps to solve the global warming and energy crisis. However, conventional semiconductors usually suffer from low photoactivity and poor photostability. Here, atomically‐thin oxide‐based semiconductors are proposed as excellent platforms to overcome this drawback. As a prototype, single‐unit‐cell Bi₂WO₆ layers are first synthesized by virtue of a lamellar Bi‐oleate intermediate. The single‐unit‐cell thickness allows 3‐times larger CO₂ adsorption capacity and higher photoabsorption than bulk Bi₂WO₆. Also, the increased conductivity, verified by density functional theory calculations and temperature‐dependent resistivities, favors fast carrier transport. The carrier lifetime increased from 14.7 to 83.2 ns, revealed by time‐resolved fluorescence spectroscopy, which accounts for the improved electron‐hole separation efficacy. As a result, the single‐unit‐cell Bi₂WO₆ layers achieve a methanol formation rate of 75 μmol g^?1 h^?1, 125‐times higher than that of bulk Bi₂WO₆. The catalytic activity of the single‐unit‐cell layers proceeds without deactivation even after 2 days. This work will shed light on designing efficient and robust photoreduction CO₂ catalysts.     

Development and Validation of TLC—Densitometric Method for the Quantification of a Steroidal Drug,Danazol in its Pharmaceutical Formulations

JPC – Journal of Planar Chromatography – Modern TLC - A reliable and sensitive thin-layer chromatographic (TLC)-densitometric method is developed for the analysis of danazol in its...     

A Simple and Effective Approach to Vesicles and Large Compound Vesicles via Complexation of Amphiphilic Block Copolymer With Polyelectrolyte in Water

This work reports for the first time a simple and effective approach to trigger a spheres‐to‐ vesicles morphological transition from amphiphilic block copolymer/polyelectrolyte complexes in aqueous solution. Vesicles and large compound vesicles (LCVs) were prepared via complexation of polystyrene‐block‐poly(ethylene oxide) (PS‐b‐PEO) with poly(acrylic acid) (PAA) in water and directly visualized using cryo‐TEM. The complexation and morphological transitions were driven by the hydrogen bonding between the complementary binding sites on the PAA and PEO blocks of the block copolymer. The findings in this work suggest that complexation between amphiphilic block copolymer and polyelectrolyte is a viable approach to vesicles and LCVs in aqueous media.     

Ligand-bridged dinuclear cyclometalated Ir(III) complexes: from metallamacrocycles to discrete dimers

Metallamacrocycles 1, 2, and 3 of the general formula [{Ir(ppy)(2)}(2)(μ-BL)(2)](OTf)(2) (ppyH = 2-phenyl pyridine; BL = 1,2-bis(4-pyridyl)ethane (bpa) (1), 1,3-bis(4-pyridyl)propane (bpp) (2), and trans-1,2-bis(4-pyridyl)ethylene (bpe) (3)) have been synthesized by the reaction of [{(ppy)(2)Ir}(2)(μ-Cl)(2)], first with AgOTf to effect dechlorination and later with various bridging ligands. Open-frame dimers [{Ir(ppy)(2)}(2)(μ-BL)](OTf)(2) were obtained in a similar manner by utilizing N,N'-bis(2-pyridyl)methylene-hydrazine (abp) and N,N'-(bis(2-pyridyl)formylidene)ethane-1,2-diamine (bpfd) (for compounds 4 and 5, respectively) as bridging ligands. Molecular structures of 1, 3, 4, and 5 were established by X-ray crystallography. Cyclic voltammetry experiments reveal weakly interacting "Ir(ppy)(2)" units bridged by ethylene-linked bpe ligand in 3; on the contrary the metal centers are electronically isolated in 1 and 2 where the bridging ligands are based on ethane and propane linkers. The dimer 4 exhibits two accessible reversible reduction couples separated by 570 mV indicating the stability of the one-electron reduced species located on the diimine-based bridge abp. The "Ir(ppy)(2)" units in compound 5 are noninteracting as the electronic conduit is truncated by the ethane spacer in the bpfd bridge. The dinuclear compounds 1-5 show ligand centered (LC) transitions involving ppy ligands and mixed metal to ligand/ligand to ligand charge transfer (MLCT/LLCT) transitions involving both the cyclometalating ppy and bridging ligands (BL) in the UV-vis spectra. For the conjugated bridge bpe in compound 3 and abp in compound 4, the lowest-energy charge-transfer absorptions are red-shifted with enhanced intensity. In accordance with their similar electronic structures, compounds 1 and 2 exhibit identical emissions. The presence of vibronic structures in these compounds indicates a predominantly (3)LC excited states. On the contrary, broad and unstructured phosphorescence bands in compounds 3-5 strongly suggest emissive states of mixed (3)MLCT/(3)LLCT character. Density functional theory (DFT) calculations have been carried out to gain insight on the frontier orbitals, and to rationalize the electrochemical and photophysical properties of the compounds based on their electronic structures.     

Determination of anions using monolithic capillary column ion chromatography with end-to-end differential contactless conductometric detectors under resonance approach

An end-to-end differential measurement approach with capacitively coupled contactless conductivity detection (C(4)D) was applied to anion-exchange monolithic capillary column ion chromatography. The column was prepared by thermally initiated radical polymerization of poly(glycidyl methacrylate) in a fused-silica capillary of 320 μm i.d. and modified by quaternary ammonium latex surface coating. Two C(4)Ds were placed near both ends of the capillary column and the output difference between them was measured. With 15 mM potassium hydrogen phthalate used as the eluent, good separation of a mixture of inorganic anions (F(-), Cl(-), NO(2)(-), NO(3)(-)) was achieved. The detection limits of conventional C(4)D are 1.6, 0.28, 0.53, and 0.47 mg L(-1) for F(-), Cl(-), NO(2)(-), and NO(3)(-), respectively. To further enhance the sensitivity, the capacitive impedance from C(4)D was neutralized by an inductive impedance from a piezoelectric resonator. An increase in sensitivity by a factor of 7-8 was achieved in the resonating C(4)D in comparison with the conventional C(4)D. The detection limits of the resonating C(4)D are 0.23, 0.041, 0.065, and 0.059 mg L(-1) for F(-), Cl(-), NO(2)(-), and NO(3)(-), respectively. The response of the resonating C(4)D was analyzed based on an equivalent circuit model.     

A Probe of Valence and Conduction Band Electronic Structure of Lead Oxide Films for Photodetectors

We investigate how the electronic structure of amorphous lead oxide (a-PbO) films deposited on ITO substrate is changed after annealing at various temperatures. Both experimental soft X-ray spectroscopic and density functional theory (DFT) based computational techniques are used to explore the electronic structure of this material. X-ray emission, resonant X-ray inelastic scattering, and X-ray absorption spectroscopic techniques are employed to directly probe the valence and conduction bands. We discover that the films are very stable and remain amorphous when exposed to temperatures below 300 °C. An amorphous-to-polycrystalline (α-PbO phase) transformation occurs during annealing at 400 °C. At 500 °C, an alpha to beta phase change is observed. These structural modifications are accompanied by the band gap value changing from 1.4±0.2 eV to 2.0±0.2 eV upon annealing at 400 °C and to 2.6±0.2 eV upon annealing at 500 °C. A difference between surface and bulk structural properties is found for all samples annealed at 500 °C and above; these samples also exhibit an unexpected suppression of O : 2p density of states (DOS) near the bottom of the conduction band, whereas additional electronic states appear well within the valence band. This study provides a significant step forward to understanding the electronic properties of two polymorphic forms of PbO needed for optimization of this material for use in X-ray sensors.