Predictive QSAR modeling for the antioxidant activity of natural compounds derivatives based on Monte Carlo method

Molecular Diversity - In this research, QSAR modeling was carried out through SMILES of compounds and on the basis of the Monte Carlo method to predict the antioxidant activity of 79 derivatives of...     

An electrochemical sensor based on Pt nanoparticles decorated over-oxidized polypyrrole/reduced graphene oxide nanocomposite for simultaneous determination of two neurotransmitters dopamine and 5-Hydroxy tryptamine in the presence of ascorbic acid

Abstract

In this study, the Pt nanoparticles/over-oxidized polypyrrole nanofiber/reduced graphene oxide (Pt NPs/OPPy/RGO) nanocomposite was electrochemically synthesized and used to modify a glassy carbon electrode. To confirm the Surface morphology and characterization of the nanocomposite, field emission scanning microscopy (FE-SEM), X-ray diffraction (XRD), Raman, FT-IR, and X-ray photoelectron spectroscopy (XPS) were used. Simultaneous determination of these species showed one linear response 0.1–250.0?μM and two linear responses 0.5–10.0?μM and 10.0–470.0?μM, with detection limits 42?nM and 106?nM (S/N?=?3) for DA and 5-HT, respectively. Finally, the analytical application of this modified electrode was investigated in the human blood plasma.     

Modification of an implicit approach based on nonstandard rules for structural dynamics analysis

The present study aims to modify a recently suggested implicit approach consisted of the approximate Euler method and closed-form exponential mapping (herein referred to as the Liu scheme) for the dynamic analysis of structures. Such modification has been developed based upon nonstandard rules. The equation of motion is formulated in the augmented dynamic space to apply the exponential mapping as a group preserving scheme. The formulation of the proposed method involves the hyperbolic sine and cosine functions. The method is therefore prone to divergence due to the behavior of the hyperbolic functions in structures with a high ratio of stiffness to mass. In the present study, to consider the properties of the structural equation into the formulation of the time step size and thereby avoid the divergence, a parameter, known as stability parameter, is thus derived from the exact solution of the equation of motion based on nonstandard rules. Embedding this parameter into the proposed method improves its stability. Afterward, for evaluating the performance of the proposed method, it is applied to several structures with different loading patterns while implemented in programing environment of the Matlab software. The results are compared to those of several commonly used numerical methods in structural applications. It is found that the proposed method has acceptable convergence and accuracy, and low time consumption compared to several commonly used methods. Furthermore, its stability is guaranteed by embedding the stability parameter into the proposed method.     

Synthesis,characterization, and application of a new tripodal ligand for the preparation of LSCF(6482) perovskite

The main aim of this paper was to study the effect of a new tripodal chelating agent on La_1?x Sr _x Co_1?y Fe _y O_3?δ perovskite prepared by the complexation method. For this purpose, a phenolic derivative of glycine (L) was synthesized applying the Mannich reaction and characterized by NMR and IR spectroscopies as well as by elemental analysis. To evaluate the complexation capability of L, its formation constants with the perovskite cations were measured. Comparison of these results with those reported for the complexaion with glycine, introduced L as a good candidate for the complexation with Fe(III) and La(III) cations. Furthermore, the powder XRD observations confirmed an improvement in the perovskite formation in the presence of L.     

Generation of Haploid Spermatids on Silk Fibroin-Alginate-Laminin-Based Porous 3D Scaffolds

In vitro production of sperm is a desirable idea for fertility preservation in azoospermic men and prepubertal boys suffering from cancer. In this study, a biocompatible porous scaffold based on a triad mixture of silk fibroin (SF), alginate (Alg), and laminin (LM) is developed to facilitate the differentiation of mouse spermatogonia stem cells (SSCs). Following SF extraction, the content is analyzed by SDS-PAGE and stable porous 3D scaffolds are successfully prepared by merely Alg, SF, and a combination of Alg-SF, or Alg-SF-LM through freeze-drying. Then, the biomimetic scaffolds are characterized regarding the structural and biological properties, water absorption capacity, biocompatibility, biodegradability, and mechanical behavior. Neonatal mice testicular cells are seeded on three-dimensional scaffolds and their differentiation efficiency is evaluated using real-time PCR, flow cytometry, immunohistochemistry. Blend matrices showed uniform porous microstructures with interconnected networks, which maintained long-term stability and mechanical properties better than homogenous structures. Molecular analysis of the cells after 21 days of culture showed that the expression of differentiation-related proteins in cells that are developed in composite scaffolds is significantly higher than in other groups. The application of a composite system can lead to the differentiation of SSCs, paving the way for a novel infertility treatment landscape in the future.     

The Effects of Food on Cannabidiol Bioaccessibility

Cannabidiol (CBD) is a hydrophobic non-psychoactive compound with therapeutic characteristics. Animal and human studies have shown its poor oral bioavailability in vivo, and the impact of consuming lipid-soluble CBD with and without food on gut bioaccessibility has not been explored. The purpose of this research was to study the bioaccessibility of CBD after a three-phase upper digestion experiment with and without food, and to test lipase activity with different substrate concentrations. Our results showed that lipase enzyme activity and fatty acid absorption increased in the presence of bile salts, which may also contribute to an increase in CBD bioaccessibility. The food matrix used was a mixture of olive oil and baby food. Overall, the fed-state digestion revealed significantly higher micellarization efficiency for CBD (14.15 ± 0.6% for 10 mg and 22.67 ± 2.1% for 100 mg CBD ingested) than the fasted state digestion of CBD (0.65 ± 0.7% for 10 mg and 0.14 ± 0.1% for 100 mg CBD ingested). The increase in bioaccessibility of CBD with food could be explained by the fact that micelle formation from hydrolyzed lipids aid in bioaccessibility of hydrophobic molecules. In conclusion, the bioaccessibility of CBD depends on the food matrix and the presence of lipase and bile salts.     

Facile and Mild Synthesis and Characterization of Some New Diazo Dyes on the Basis of Schiff Bases in the Presence of Nanocrystalline Magnesium Oxide as a Base Catalyst under Solvent‐free Conditions

In this research, some new diazo dyes including Schiff base have been synthesized by the condensation reaction between ethylenediamine and derivatives of salicylaldehyde containing diazo functional groups in the presence of nanocrystalline magnesium oxide as a solid base catalyst under solvent‐free conditions. Nanocrystalline magnesium oxide has been characterized by XRD, BJH and TEM techniques. The corresponding products have been obtained in excellent yields and high purity. All of the obtained diazo‐Schiff bases are highly colored and can be applicable as useful diazo dyes and characterized by spectroscopy data.     

Novel polyimides obtained from a new aromatic diamine (BAPO) containing pyridine and 1,3,4‐oxadiazole moieties for removal of Co(II) and Ni(II) ions

Novel, thermally stable polyimides (PIs) containing a 1,3,4‐oxadiazole and pyridine moieties based on a new aromatic diamine 2,5‐bis‐(aminopyridine‐2‐yl)‐1,3,4‐oxadiazole, BAPO, were synthesized. The prepared polymers were soluble in dimethysulfoxide (DMSO) and concentrated sulfuric acid at room temperature as well as in polar and aprotic solvents, such as, N‐methylpyrrolidone (NMP) and N,N‐dimethylacetamide (DMAc) at elevated temperature. Thermal behaviors of the PIs were studied by thermogravimetric analysis/dynamic thermal analysis (TGA‐DTA) and differential scanning calorimetry (DSC). The inherent viscosities of the PI solutions were in the range of 0.38–0.61 dl/g (in DMSO with a concentration of 0.125 g/dl at 25 ± 0.5°C). The removal of Co(II) and Ni(II) ions from aqueous solutions was performed using polymer 6, which was obtained from BAPO and 3,3′,4,4′‐benzophenonetetracarboxylic dianhydride (BTDA). The maximum adsorption capacity was observed for Co(II) ion at pH = 7.0 (110.4 mg g^?1, 1.87 mmol g^?1). Copyright © 2015 John Wiley & Sons, Ltd.