Antioxidant properties of water-soluble amino acid derivatives of fullerenes and their role in the inhibition of herpes virus infection

The antioxidant properties of water-soluble amino acid derivatives of fullerene C₆₀ (ADF) were studied. It was shown by the change in the concentration of malonic dialdehyde in rat brain mitochondria that the ADF are antioxidants. They were shown by the change in the luminol glow to possess antiradical activity, which is determined by the acceptor properties of the fullerene spheroid and is independent of the structure of the attached addends. Stereoselectivity of the antioxidant properties of the enantiomers of amino acid derivatives of fullerene C₆₀ was found. The L-isomers of ADF inhibit lipid peroxidation, whereas the D-isomers do not inhibit. A reliable correlation between the development of cytomegalovirus (CMV) infection and the process of lipid peroxidation in the cell culture was established. An efficient inhibitor of the CMV infection from the class of amino acid derivatives of fullerene with antioxidant activity was obtained.

     

Near-infrared reflectance spectroscopy as a fast and non-destructive tool to predict foliar organic constituents of several woody species

Near-infrared reflectance spectroscopy (NIRS) was used to estimate N, neutral detergent fibre (NDF), acid detergent fibre (ADF), lignin and cellulose contents in leaves of a heterogeneous group of 17 woody species from the Central Western region of the Iberian Peninsula. The sample set consisted of 182 samples of leaves of deciduous and evergreen species, showing a wide range of concentrations determined by reference methods: 6.60–35.2 g kg⁻¹ (N), 15.5–66.0% (NDF), 10.2–57.3% (ADF), 3.45–27.4% (lignin) and 5.79–31.3% (cellulose). Reflectance spectra, obtained for samples of dried and ground leaves, were recorded as log1/R (R=reflectance) from 1,100 to 2,500 nm. NIRS calibrations were developed using multiple linear (MLR) and partial least-squares (PLSR) regressions, and tested by external validation. Spectral data were transformed to the first and second derivative (1D, 2D). The PLSR method and derivative transformations provided the best statistics and showed lower standard errors of calibration (SEC) and higher coefficients of multiple determination (R ²). In the external validation the standard errors of prediction (SEP) were 0.76 g kg⁻¹ (N), 2.11% (NDF), 1.47% (ADF), 0.85% (lignin) and 0.86% (cellulose). The results obtained show that NIRS is very effective for the estimation of these organic constituents in leaf tissue of woody species. This technique can be used in ecological or ecophysiological studies as an alternative to the more time-consuming standard methods.     

Electronic,optical, and charge transfer properties of porphyrin and metallated porphyrins in different media

Porphyrin and M-Porphyrin (M = Fe²⁺, Co²⁺, Ni²⁺, Cu²⁺, and Zn²⁺) complexes were designed to examine their organic light-emitting diode (OLED) properties. All calculations were performed in different media, which are gas, benzene, DMSO, and water phases. The calculations of both porphyrin and its metal complexes as a monomer form were performed at B3LYP/6-31G(d) level by using the Gaussian 16 and GaussView 6 package programs. On the other hand, emission calculations for the monomer form and dimer form computations of the studied compounds were carried out at PBE0/TZP and B3LYP/TZP levels, respectively, by using Amsterdam density functional (ADF) 2019 package program. The OLED tensors of the mentioned molecules, which are emission energies, reorganization energies (λ_e and λ_h), the ionization potentials and the electron affinities (adiabatic and vertical), the effective transfer integrals (V_e and V_h), and the charge transfer rates (W_e and W_h), were calculated to evaluate the OLED behaviors and determine the best OLED structure.     

Repeat‐pulse 13CO2 labeling of canola and field pea: implications for soil organic matter studies

Both the quantity and quality of plant residues can impact soil properties and processes. Isotopic tracers can be used to trace plant residue decomposition if the tracer is homogeneously distributed throughout the plant. Continuous labeling will homogeneously label plants but is not widely accessible because elaborate equipment is needed. In order to determine if the more accessible repeat‐pulse labeling method could be used to trace plant residue decomposition, this labeling procedure was employed using ¹³CO₂ to enrich field pea and canola plants in a controlled environment. Plants were exposed weekly to pulses of 33 atom% ¹³CO₂ and grown to maturity. The distribution of the label throughout the plant parts (roots, stem, leaves, and pod) and biochemical fractions (ADF and ADL) was determined. The label was not homogeneously distributed throughout the plant; in particular, the pod fractions were less enriched than other fractions indicating the importance of continuing labeling well into plant maturity for pod‐producing plants. The ADL fraction was also less enriched than the ADF fraction. Because of the heterogeneity of the label throughout the plant, caution should be applied when using the repeat‐pulse method to trace the fate of ¹³C‐labeled residues in the soil. However, root contributions to below‐ground C were successfully determined from the repeat‐pulse labeled root material, as was ¹³C enrichment of soil within the top 15 cm. Canola contributed more above‐ and below‐ground residue C than field pea; however, canola was also higher in ADF and ADL fractions indicating a more recalcitrant residue. Copyright © 2010 John Wiley & Sons, Ltd.     

Cross-reactivity of antibodies to actin- depolymerizing factor/cofilin family proteins and identification of the major epitope recognized by a mammalian actin-depolymerizing factor/cofilin antibody

Members of the actin-depolymerizing factor (ADF)/cofilin family of proteins are expressed in all eukaryotic cells. In higher vertebrates, cells often express as many as three different ADF/cofilin genes and each of these proteins may be phosphorylated on serine 3, giving rise to up to six different species. Also, many avian, amphibian, and invertebrate systems have been useful in studying different aspects of ADF/cofilin function. Antibodies have been prepared against different members of the ADF/cofilin family, but no systematic examination of their cross-reactivity has been reported. Although ADF and cofilins within a single vertebrate species have about a 70% sequence homology, antibodies often differentiate between these proteins. Here, Western blotting was used with chemiluminescence substrates of different sensitivities to determine the relative immunoreactivities of different polyclonal rabbit antibodies and a mouse monoclonal antibody to purified ADF/cofilins from plants, protists, nematodes, insects, echinoderms, birds, and mammals. From immunocross-reactivities and sequence alignments, the principal epitope in mammalian ADF and cofilin-1 recognized by an antibody raised against avian ADF was identified. The specificity of an antibody to the phosphopeptide epitope of metazoan ADF/cofilins was confirmed by two-dimensional (2-D) immunoblot analysis. Futhermore, this bank of antibodies was used to identify by Western blotting a putative member of the ADF/cofilin family in the sea slug, Aplysia californica.     

Evaluation of two procedures to determine acid and neutral detergent fibers in ruminant feeds of the temperate region of Argentina

The objective of this work was to compare the traditional Van Soest's procedure to analyze neutral detergent fibers (NDF) and acid detergent fibers (ADF) using filtering crucibles (VS) with a semiautomatic method which uses filter bags in an ANKOM Technology Corp. instrument (ANK). Nine ruminant feeds widely used in the temperate region of Argentina were analyzed: soybean meal expeller, alfalfa, pasture silage, ryegrass, corn silage, weeping lovegrass, tall wheatgrass, guinea grass, and barley grass. Four runs were done for each technique and feed. The comparison of ADF and NDF means by the means test for paired samples showed no significant differences between techniques (alpha = 0.01). The variability among runs was greater with the VS method than the ANK, both for NDF, standard deviation (SD) = 0.71 vs 0.39, and for ADF, SD = 0.83 vs 0.56, but the differences were not significant. The linear regressions were VS = 1.43 + 0.95 ANK; R2 = 0.99, and VS = 0.53 + 0.98 ANK; R2 = 0.99 for NDF and ADF, respectively, which indicated a strong linear relationship among the results of both procedures. It was concluded that the ANK procedure gave results comparable to those of the VS method when ruminant feeds from the temperate region of Argentina were analyzed.     

An extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution

Structural and dynamical properties of Zn(II) in aqueous solution were investigated, based on an ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation at double-zeta Hartree-Fock quantum mechanical level including the first and second hydration shells into the QM region. The inclusion of the second shell in the QM region resulted in significant changes in the properties of the hydrate. The first shell coordination number was found to be 6, the second shell consists of approximately 14 water molecules. The structural properties were determined in terms of RDF, ADF, tilt and theta angle distributions, while dynamics were characterized by mean ligand residence times, ion-ligand stretching frequencies and the vibrational and librational motions of water ligands.     

液相色谱法分析烟叶酸性洗涤纤维素的碱性氧化铜降解产物

应用石油醚-乙醇(6 : 4, v/v)、30 g/L十二烷基硫酸钠溶液以及含20 g/L十六烷基三甲基溴化铵的0.5 mol/L硫酸溶液依次处理烟叶样品,制备得到烟叶酸性洗涤纤维素(ADF)。采用碱性氧化铜氧化降解方法制备得到ADF降解产物。以Ultimate XB C18色谱柱为固定相,甲醇和水为流动相,梯度洗脱,在柱温35 ℃、流速0.8 mL/min、检测波长280 nm和320 nm条件下,对6种烟叶样品的ADF降解产物进行了液相色谱分离,得到4个特征色谱峰。以这4个特征色谱峰为考察对象,可研究不同烟叶木质素组成的差异及其与烟叶吸味品质的关系。     

Adsorption modification of solid surfaces with aqueous solutions of fullerene C60 derivatives containing maleimide and dipeptide addends

The regularities of the adsorption modification of different solid surfaces with aqueous solutions of amino-acid derivatives of fullerene C₆₀ (ADF) that contain the maleimide and dipeptide addends were studied by the methods of wetting and Quartz Crystal Microbalance (QCM). It was found that, despite the absence of surface activity at the solution-air interface, ADFs are well adsorbed at the solution-solid interface. On high-energy surfaces with different charges in aqueous media, at neutral pH, the studied ADF act as ionic surfactants with polar groups charged opposite to the solid surface. The modification of polymers with AFD solutions results in the hydrophilization of their surfaces as in the case of classical low-molecular surfactants.     

Chemistry with ADF

We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integration, density fitting for the Coulomb potential, and STO basis functions). Recent developments enhance the efficiency of ADF (e.g., parallelization, near order‐N scaling, QM/MM) and its functionality (e.g., NMR chemical shifts, COSMO solvent effects, ZORA relativistic method, excitation energies, frequency‐dependent (hyper)polarizabilities, atomic VDD charges). In the Applications section we discuss the physical model of the electronic structure and the chemical bond, i.e., the Kohn–Sham molecular orbital (MO) theory, and illustrate the power of the Kohn–Sham MO model in conjunction with the ADF‐typical fragment approach to quantitatively understand and predict chemical phenomena. We review the “Activation‐strain TS interaction” (ATS) model of chemical reactivity as a conceptual framework for understanding how activation barriers of various types of (competing) reaction mechanisms arise and how they may be controlled, for example, in organic chemistry or homogeneous catalysis. Finally, we include a brief discussion of exemplary applications in the field of biochemistry (structure and bonding of DNA) and of time‐dependent density functional theory (TDDFT) to indicate how this development further reinforces the ADF tools for the analysis of chemical phenomena. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 931–967, 2001     

Effect of urea and urea–gamma treatments on cellulose degradation of Thai rice straw and corn stalk

Cellulose degradation of 20% urea treated and 20% urea–10 kGy gamma treated Thai rice straw and corn stalk showed that combination effect of urea and gamma radiation gave a higher % decrease in neutral detergent fiber (NDF), acid detergent fiber (ADF), acid detergent lignin (ADL), cellulose, hemicellulose, and lignin and cutin in comparison with urea effect only for both room temperature storage and room temperature +258 K storage. The results also indicated that cellulose degradation proceeded with time, even at 258 K. A drastic drop to less than half of the original contents in NDF, ADF, and ADL could not be obtained in this study.     

Correlating detergent fiber analysis and dietary fiber analysis data for corn stover collected by NIRS

There exist large amounts of detergent fiber analysis data [neutral detergent fiber (NDF), acid detergent fiber (ADF), acid detergent lignin (ADL)] for many different potential cellulosic ethanol feedstocks, since these techniques are widely used for the analysis of forages. Researchers working in the area of cellulosic ethanol are interested in the structural carbohydrates in a feedstock (principally glucan and xylan), which are typically determined by acid hydrolysis of the structural fraction after multiple extractions of the biomass. These so-called dietary fiber analysis methods are significantly more involved than detergent fiber analysis methods. The purpose of this study was to determine whether it is feasible to correlate detergent fiber analysis values to glucan and xylan content determined by dietary fiber analysis methods for corn stover. In the detergent fiber analysis literature cellulose is often estimated as the difference between ADF and ADL, while hemicellulose is often estimated as the difference between NDF and ADF. Examination of a corn stover dataset containing both detergent fiber analysis data and dietary fiber analysis data predicted using near infrared spectroscopy shows that correlations between structural glucan measured using dietary fiber techniques and cellulose estimated using detergent techniques, and between structural xylan measured using dietary fiber techniques and hemicellulose estimated using detergent techniques are high, but are driven largely by the underlying correlation between total extractives measured by fiber analysis and NDF/ADF. That is, detergent analysis data is correlated to dietary fiber analysis data for structural carbohydrates, but only indirectly; the main correlation is between detergent analysis data and solvent extraction data produced during the dietary fiber analysis procedure.     

PyFrag--Streamlining your reaction path analysis

The PyFrag program (released as PyFrag2007.01) is a "wrap-around" for the Amsterdam Density Functional (ADF) package and facilitates the extension of the fragment analysis method implemented in ADF along an entire potential energy surface. The purpose is to make analyses of reaction paths and other (in principle also multidimensional) potential energy surfaces more transparent and user-friendly. PyFrag also automates the analysis of reaction paths in terms of the extended activation strain model of chemical reactivity.     

Analysis of grass silage from Northwestern Spain by near-infrared reflectance spectroscopy

Near-infrared reflectance spectroscopy (NIRS) was evaluated for the determination of protein, crude fiber (CF), acid detergent fiber (ADF), and neutral detergent fiber (NDF) in grass silage. Calibration equations were based on analyses of 366 samples of grass silage produced in Northwestern Spain over 4 consecutive years (1992-1995) and validated by analyses of a set of 72 silage samples harvested during 1996. Dried and ground samples were analyzed by chemical and NIRS procedures. The spectral data were analyzed by regression against a range of chemical parameters, using modified partial least-squares (MPLS) multivariate analysis in conjunction with different mathematical treatments of the spectra. For each parameter, the optimum calibration was evaluated on the basis of the coefficient of multiple determination (R2), the coefficient of simple correlation (r2), the standard error of calibration (SEC), the standard error of cross-validation (SECV), and the standard error of validation (SEV). R2 and r2 were >0.90; SEC values were 0.58, 1.04, 1.40, and 1.75; SECV values were 0.64,1.15,1.50, and 2.04; and SEV values were 0.56,1.02, 1.42, and 1.80 for protein, CF, ADF, and NDF, respectively. The ratio of the standard deviation of the reference data to the SEV was >3.0 for each of the 4 parameters, which indicates that the equations can be used in routine analysis.     

Chemical Composition,Antioxidant, and Antimicrobial Activities of Leaves of Ajuga Iva

The main objective of this research was to study the biological characteristics in terms of antioxidant and antimicrobial activities of Ajuga iva and determine the best analytical and extraction methods applicable to this specie and studied compounds. A short screening of its nutritional value in terms of chemical composition is also included. A. iva leaves were analyzed for crude protein (CP), cell wall [neutral detergent fiber (NDF), acid detergent fiber (ADF), and acid detergent lignin (ADL)], minerals, fatty acids, essential oils, and phenolic compounds. Mature aerial parts of A. iva were randomly collected during the Spring season from Mograne-Zaghouan, Tunisia. Leaves of A. iva contained 13.4 ± 0.4% CP, 26.3 ± 0.35% NDF, 20.2 ± 0.42% ADF, and 5.13 ± 0.21% ADL. Mineral content (13.0 ± 0.45%) was mainly composed of potassium (4.5% g DM) and magnesium (4.25% DM). Leaves of A. iva had linolenic (26.29 ± 0.760%) and linoleic (37.66 ± 2.35%) acids as the main components of the acid profile. Thymol was found to be the most dominant (23.43%) essential oil, followed by 4-vinylguaiacol (14.27%) and linalool (13.66%). HPLC-PDA-ESI-MS/MS analysis pointed out the presence of phytoecdysteroids. Phenolic acids and flavonoids, such as glycosylated derivatives of naringenin, eriodyctiol, and apigenin, were detected in the methanol extract of A. iva leaves. Our results underline the importance of choosing proper extraction methods and solvents to extract and characterize the described compounds profile of A. iva leaves. Results also show A. iva leaves as a potential source of functional ingredients with beneficial health-promoting properties. Overall, leaves of A. iva have low biological activities (antioxidant and antimicrobial activities) with a chemical composition suitable as a feed for ruminants in rangeland pasture. It also has low-grade antibacterial or medicinal characteristics when fed to ruminants.     

Separate and Concentrate Lactic Acid Using Combination of Nanofiltration and Reverse Osmosis Membranes

The processes of lactic acid production include two key stages, which are (a) fermentation and (b) product recovery. In this study, free cell of Bifidobacterium longum was used to produce lactic acid from cheese whey. The produced lactic acid was then separated and purified from the fermentation broth using combination of nanofiltration and reverse osmosis membranes. Nanofiltration membrane with a molecular weight cutoff of 100–400 Da was used to separate lactic acid from lactose and cells in the cheese whey fermentation broth in the first step. The obtained permeate from the above nanofiltration is mainly composed of lactic acid and water, which was then concentrated with a reverse osmosis membrane in the second step. Among the tested nanofiltration membranes, HL membrane from GE Osmonics has the highest lactose retention (97 ± 1%). In the reverse osmosis process, the ADF membrane could retain 100% of lactic acid to obtain permeate with water only. The effect of membrane and pressure on permeate flux and retention of lactose/lactic acid was also reported in this paper.     

DME构象的ADF研究

用ＡＤＦ方法对游离状态下的１,２－二甲氧基乙烷（ＤＭＥ）的构象进行了研究。结果表明,能量最低的３种构象ｔｇｇ,’ｔｇｔ,ｔｔｔ的能量相近,其中ｔｔｔ不是能量最低的构象,而且说明ＤＭＥ在气态、液态、固态和游离状态下分别采用哪种构象为最优构象,除了与构象的能量有关外,还受分子间相互作用及分子的对称性是否适合于紧密堆积的影响。     

Effect of Chemical Treatment and Fiber Loading on Mechanical Properties of Borassus (Toddy Palm) Fiber/Epoxy Composites

The aim of the present study was to investigate and compare the mechanical properties of untreated and chemically modified Borassus fiber–reinforced epoxy composites. Composites were prepared by the hand lay-up process by reinforcing Borassus fibers with epoxy matrix. To improve the fiber-matrix adhesion properties, alkali (NaOH) and alkali combined with silane (3-aminopropyltriethoxysilane) treatment of the fiber surface was carried out. Examinations through Fourier transform-infrared spectroscopy and scanning electron microscopy (SEM) were conducted to investigate the structural and physical properties of the Borassus fibers. Tensile properties such as modulus and strength of the composites made with chemically modified and untreated Borassus fibers were studied using a universal testing machine. Based on the experimental results, it was found that the tensile properties of the Borassus-reinforced epoxy composites were significantly improved as compared with the neat epoxy. It was also found that the fiber treated with a combination of alkali and silane exhibited superior mechanical properties to alkali-treated and untreated fiber composites. The nature of the fiber/matrix interface was examined through SEM of cryo-fractured samples. Chemical resistance of composites was also found to be improved with chemically modified fiber composites.