In Silico Analysis and Functional Characterization of Antimicrobial and Insecticidal Vicilin from Moth Bean (Vigna aconitifolia (Jacq.) Marechal) Seeds

Vicilin has nutraceutical potential and different noteworthy medicative health-promoting biotic diversions, and it is remarkable against pathogenic microorganisms and insects. In this study, Vigna aconitifolia vicilin (VacV) has been identified and characterized from the seed of Vigna aconitifolia (Jacq.) Marechal (Moth beans). LC-MS/MS analysis of VacV provided seven random fragmented sequences comprising 238 residues, showing significant homology with already reported Vigna radiata vicilin (VraV). VacV was purified using ammonium sulfate precipitation (60%) followed by size exclusion chromatography on Hi-Load 16/60 Superdex 200 pg column and anion-exchange chromatography (Hi trap Q FF column). Purified VacV showed a major ~50 kDa band and multiple lower bands on 12% sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE) under both reduced and non-reduced conditions. After all, a three-dimensional molecular structure of VacV was predicted, which showed β-sheeted molecular conformation similar to crystallographic structure of VraV. All Vicilins from V. aconitifolia and other plants were divided into six sub-groups by phylogenetic analysis, and VacV shared a high degree of similarity with vicilins of Vigna radiata, Pisum sativum, Lupinus albus, Cicer arietinum and Glycine max. Additionally, VacV (20 μg) has significant growth inhibition against different pathogenic bacteria along strong antifungal activity (50 μg). Likewise, VacV (3.0 mg) produced significant growth reduction in Rice Weevil Sitophilus oryzae larvae after 9 days compared with control. Furthermore, by using MMT assay, the cytotoxicity effect of VacV on the growth of HepG2 liver cancerous cells was tested. VacV showed cytotoxicity against the HepG-2 line and the acquired value was 180 µg after 48 h. Finally, we performed molecular docking against caspase-3 protein (PDB ID: 3DEI) for VacV bioactive receptor interface residues. Hence, our results reveal that VacV, has nutraceutical potential and moth beans can be used as a rich resource of functional foods.     

Magnetic properties of (Nd,Pr)–Fe–B nanocomposite over quenched and annealed ribbons

The base alloys of nominal composition (Nd_0.75Pr_0.25)_yFe_balanceB_x (y=10−9.2 and x=6−19.2) were chosen to study the influence of RE/B ratio, smaller than stochiometric composition on magnetic properties of over quenched and annealed ribbons. From X-ray diffraction analysis of these ribbons, the α-Fe and Fe₃B phases were observed along with (Nd,Pr)₂Fe₁₄B major phase. The average grain size was calculated using these patterns as: 35 nm for α-Fe, 45 nm for (Nd,Pr)₂Fe₁₄B and 22 nm for Fe₃B particles. TEM analysis also supported the nano distribution of the above phases. These X-ray graphs support the idea of exchange coupling between hard and soft phases responsible for the observed magnetic properties. In these ribbons the saturation magnetization J_s and remnant magnetization J_r increases from 1.19 T to 1.66 T and from 0.65 T to 0.91 T, respectively as RE/B ratio increases. The increase in J_s and J_r may be attributed to the presence of exchange coupling between these phases. The corresponding coercivity _jH_c decreases from 673.33 to 271.33 k Am⁻¹. The maximum energy product (BH)_max initially increases from 72.42 kJ m⁻³to 109.85 kJ m⁻³ up to RE/B≈1 and then decreases to 58.5 kJ m⁻³, depending on the shape of second quadrant B–H loop. The coercivity mechanism observed from initial hysteresis curve was considered to be nucleation of domain wall.     

Finite-size scaling analysis of the critical behavior of a general epidemic process in 2D

We investigate the critical behavior of a stochastic lattice model describing a General Epidemic Process. By means of a Monte Carlo procedure, we simulate the model on a regular square lattice and follow the spreading of an epidemic process with immunization. A finite size scaling analysis is employed to determine the critical point as well as some critical exponents. We show that the usual scaling analysis of the order parameter moment ratio does not provide an accurate estimate of the critical point. Precise estimates of the critical quantities are obtained from data of the order parameter variation rate and its fluctuations. Our numerical results corroborate that this model belongs to the dynamic isotropic percolation universality class. We also check the validity of the hyperscaling relation and present data collapse curves which reinforce the accuracy of the estimated critical parameters.     

Cinnamoyl shikonin

The title compound, 1-(5,8-di­hydro-1,4-di­hydroxy-5,8-dioxo-2-naphthyl)-4-methyl­pent-3-en-1-yl cinnamate, C₂₅H₂₂O₆, crystallizes in space group P2₁. The phenyl ring of the cinnamate is anti to the carbonyl group of the same moiety [C—C—C—C = −175.6 (2)°] and is nearly parallel to the naphthyl ring system. Two six-membered rings formed by intramolecular hydrogen bonds, with O—H⃛O distances of 2.587 (2) and 2.589 (2) Å, occur on either side of the fused ring system, creating a tetracyclic pyrene-shaped system. The phenyl ring forms an intermolecular stack with the benzo­quinone ring, as a result of aromatic π–π interactions.     

Structural investigation of hemicelluloses from Plantago ovata,Mimosa pudica and Lallemantia royleana by MALDI-ToF mass spectrometry

Abstract

This work concerns structural investigation of water-extractable hemicelluloses from seed husk of Plantago ovata and seeds of Mimosa pudica and Lallemantia royleana. The composition of the materials was determined by CHN elemental analysis, FT-IR spectrometry and monosaccharide analysis. The detailed structural analysis was carried out by MALDI-ToF mass spectrometry. The absence of nitrogen in the materials suggested that they were free from proteins. The isolated materials were found to be branched hemicelluloses. The mass spectrometric study showed presence of β-1,4-linked xylose with arabinose attached to main chain at β-1,3 positions (Plantago ovata), β-1,4-linked xylose with glucose attached to main chain at β-1,3 positions (Mimosa pudica), and β-1,2-linked rhamnose and β-1,3-linked arabinose units in the main chain with arabinose attached to the main chain through β-1,3-linkage (Lallemantia royleana).     

Determination of 3‐α‐hydroxytibolone in human plasma by LC‐MS/MS: application for a pharmacokinetic study after administration of a tibolone formulation

A new method was developed for the quantitation of 3‐α‐hydroxy tibolone, in human plasma, after oral administration of a tablet formulation containing tibolone (2.5 mg). 3‐α‐Hydroxy tibolone was extracted by a liquid–liquid procedure, using cyproterone acetate as internal standard and chlorobutane as extraction solvent. After extraction, samples were submitted to a derivatization step with p‐toluenesulfonyl isocyanate. A mobile phase consisting of acetonitrile and water (72:28 v/v) was used and chromatographic separation was achieved using Agilent XDB C₁₈ column (100 × 4.6 mm i.d.; 5 µm particle size), at 40°C. Mass spectrometric detection was performed using atmospheric pressure chemical ionization in negative mode for 3‐α‐hydroxy tibolone and in positive mode for cyproterone acetate. The fragmentation transitions were m/z 510.2 → m/z 170.1 and m/z 417.0 → m/z 357.1 for 3‐α‐hydroxy tibolone and cyproterone acetate, respectively. Calibration curves were constructed over the range 100–30,000 pg/mL and the method was shown to be specific, precise and accurate, with a mean recovery rate of 94.2% for 3‐α‐hydroxy tibolone. No matrix effect or carry‐over was detected in the samples. The validated method was applied in a pharmacokinetic study with a tibolone formulation in healthy female volunteers. Copyright © 2013 John Wiley & Sons, Ltd.