Characterization of dipeptidylcarboxypeptidase of <Emphasis Type="Italic">Leishmania donovani</Emphasis>: a molecular model for structure based design of antileishmanials

Leishmania donovani dipeptidylcarboxypeptidsae (LdDCP), an angiotensin converting enzyme (ACE) related metallopeptidase has been identified and characterized as a putative drug target for antileishmanial chemotherapy. The kinetic parameters for LdDCP with substrate, Hip-His-Leu were determined as, Km, 4 mM and Vmax, 1.173 μmole/ml/min. Inhibition studies revealed that known ACE inhibitors (captopril and bradykinin potentiating peptide; BPP1) were weak inhibitors for LdDCP as compared to human testicular ACE (htACE) with Ki values of 35.8 nM and 3.9 μM, respectively. Three dimensional model of LdDCP was generated based on crystal structure of Escherichia coli DCP (EcDCP) by means of comparative modeling and assessed using PROSAII, PROCHECK and WHATIF. Captopril docking with htACE, LdDCP and EcDCP and analysis of molecular electrostatic potentials (MEP) suggested that the active site domain of three enzymes has several minor but potentially important structural differences. These differences could be exploited for designing selective inhibitor of LdDCP thereby antileishmanial compounds either by denovo drug design or virtual screening of small molecule databases.     

New catanionic surfactants, phase stability and synthesis of ultrafine CdS nanoparticles

A systematic study on the water-intake capacity of the microemulsion formed using a catanionic surfactant (synthesized by taking equimolar mixture of acid and amine) with varying hydrocarbon chain length of the acid has been carried out. A decrease in the water-intake capacity with increase in the chain length was observed. Shorter chain length of co-surfactant (1-butanol compared to 1-octanol) led to higher water-intake capacity of microemulsions which may also be attributed to the high hydrophilic-lipophilic balance (HLB) of 1-butanol. Three new microemulsions based on catanionic surfactants have been used to synthesize quantum dots of CdS. The size of CdS quantum dots decreased with increase in chain length of the acid component of the catanionic surfactant.     

Fiber-laser-based green-pumped continuous-wave singly-resonant optical parametric oscillator

Stable, high-power, second-harmonic-generation (SHG) of a compact CW Ytterbium (Yb) fiber laser at 1064 nm into the green and its use as a pump source for CW singly-resonant optical parametric oscillator (SRO) is demonstrated. Using a simple single-pass SHG configuration in MgO:sPPLT, as much as 9.6 W of single-frequency green radiation at 532 nm is generated from 30 W of fundamental power at a conversion efficiency of 32.7% in a Gaussian spatial profile with a beam quality factor of M ² < 1.3. Thermal effects have been investigated at different fundamental power levels and various thermal management schemes are employed to maximize the second-harmonic power. The green source is successfully deployed to pump a CW SRO tunable over 855–1408 nm, generating up to 2.1 W of idler at 1168 nm. The peak-to-peak idler power stability is better than 10.7% over 40 min, with beam quality factor M ² < 1.26 for the idler and M ² < 1.52 for the signal.     

Spin-polarized first-principles study of ferromagnetism in zinc-blende In<Subscript>1−x</Subscript>Mn<Subscript>x</Subscript>Sb

First-principles calculations based on the density functional theory are performed to study the structural properties, spin-polarized electronic band structures, density of states and magnetic properties of the zinc blende In_{1− x} Mn _x Sb (x = 0.125, 0.25, 0.50, 0.75, 1.0). The calculated lattice constants of In_{1− x} Mn _x Sb obey the Vegard’s law with a marginal upward bowing. With the increase of Mn concentration in In_{1− x} Mn _x Sb, a transition from the semi-metallic to the half-metallic behavior happens such that the majority-spin valence states crosses the Fermi level and the minority-spin states have a gap at the Fermi level. A large exchange splitting (∼ 4 eV) is observed between Mn 3d states of the majority-spins and the minority-spins. The total magnetic moment of In_{1− x} Mn _x Sb half-metallic ferromagnets per Mn atom basis is 4μ _B. The total magnetic moment per Mn atom indicate that Mn atoms act as acceptors in InSb and contribute to holes in the lattice of InSb. Due to p-d hybridization, the free space charge of Mn reduces that results a loss in its magnetic moment. The loss in the magnetic moment of the Mn atoms is converted into a small local magnetic moments on the In and Sb sites.     

Ab-initio investigations of structural, electronic, magnetic and optical properties of ferromagnetic Cd1-xMnxTe

We report ab-initio calculations of the structural, electronic, magnetic and optical properties of the alloy Cd_1-xMn_xTe as a function of the Mn concentration ‘x’. Ab-initio calculations are based on the density functional theory (DFT) within the generalized gradient approximation (GGA). The calculated lattice constants of the Cd_1-xMn_xTe alloys exhibit Vegard's law downward bowing parameter. For the minority spin channel the Fermi level shifts toward higher energy with the value of ‘x’ in Cd_1-xMn_xTe. The spin-exchange splitting energy Δ_x(d) increases with increasing ‘x’ in Cd_1-xMn_xTe and the values of p-d exchange splitting energy Δ_x(pd) of Cd_1-xMn_xTe show that the effective potential for the minority spin is more attractive than that for the majority spin. The values of exchange constants N₀α and N₀β obtained for Cd_1-xMn_xTe are in agreement with the reported data. The magnetic moment per Mn atom reduces from its free space charge value of 5μ_B to around 4μ_B due to p-d hybridization and this results into an appearance of small local magnetic moments on the non-magnetic Cd and Te sites. The absorption threshold shifts toward higher energy and the static refractive index decreases with the increasing value of ‘x’ in Cd_1-xMn_xTe.     

Spin-polarized structural, electronic and magnetic properties of diluted magnetic semiconductors Cd1−xMnxTe in zinc blende phase

We have investigated the structural, electronic and magnetic properties of the diluted magnetic semiconductor (DMS) Cd_1−xMn_xTe (for x=0.75 and 1.0) in the zinc blende (B3) phase by employing the ab-initio method. Calculations were performed by using the full potential linearized augmented plane wave plus local orbitals (FP-L/APW+lo) method within the frame work of spin-polarized density functional theory (SP-DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA). We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii, spin-polarized band structures, and total and local densities of states. We estimated the spin-exchange splitting energies Δ_x(d) and Δ_x(pd) produced by the Mn3d states, and we found that the effective potential for the minority spin is more attractive than that of the majority spin. We determine the s-d exchange constant N₀α (conduction band) and p-d exchange constant N₀β (valence band) and these somewhat agree with a typical magneto-optical experiment. The value of calculated magnetic moment per Mn impurity atom is found to be 4.08 μ_B for Cd_0.25Mn_0.75Te and 4.09 μ_B for Cd_0.0Mn_1.0Te. Moreover, we found that p-d hybridization reduces the local magnetic moment of Mn from its free space charge value of 5.0 μ_B and produces small local magnetic moments on the nonmagnetic Cd and Te sites.     

Dehydration of 1,4-dioxane through blend membranes of poly(vinyl alcohol) and chitosan by pervaporation

Blend membranes prepared from poly(vinyl alcohol) (PVA) and chitosan (CS) were crosslinked with glutaraldehyde and used in the pervaporation dehydration of 1,4-dioxane. Membranes were characterized by Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and X-ray diffraction (X-RD) to assess, respectively, the intermolecular interactions, thermal stability and crystallinity. Equilibrium sorption studies were carried out in pure liquids and binary mixtures of different compositions of water + 1,4-dioxane mixtures to assess the polymer–liquid interactions. The crosslinked membrane showed a good potential in breaking the azeotrope of 82 wt.% aqueous 1,4-dioxane giving a selectivity of 117 with a reasonable water flux of 0.37 kg/m² h. The effect of operating parameters such as feed composition, membrane thickness and permeate pressure was evaluated.     

Vanadia-silica xerogels: optical and structural properties

Vanadium doped silica gels were prepared from tetraethyl orthosilicate and three different inorganic vanadium precursors with formal oxidation states of V³⁺, V⁴⁺ and V⁵⁺ respectively. Optical and EPR studies were carried out on the dried gels to understand the changes in the oxidation state and coordination of vanadium in the doped silica gel matrix. The observed optical and EPR results provide very strong evidence to establish that irrespective of the starting material, vanadium is stabilized as vanadyl ion in the gel monoliths. EPR studies on the powdered samples corroborate the optical data on the gel samples and confirmed that the stabilized vanadyl ion is situated in a distorted octahedral geometry in these silica gels.