α-Tocopherol and Trolox as Effective Natural Additives for Polyurethane Foams: A DFT and Experimental Study.

In this work, α-tocopherol and trolox were studied as compounds that have high biological activity. α-Tocopherol is considered a food additive because the refining process of vegetable oils causes the depletion of this vitamin, and thus, its inclusion is required to keep them from oxidizing. Computational tools have determined the antioxidant activity of these additives.

Exceptional stability of the sugammadex-solasodine complex: Insights from experimental and theoretical studies.

Sugammadex (SGM) is the first cyclodextrin (CD)-based selective relaxant binding agent. We investigated its ability to capture natural aminosteroid phytotoxins, and assessed its potential as an antidote for intoxication. Solasodine (SS), a toxic alkaloid from the Solanaceae family, was chosen as the model compound.

Activated Carbon and Biochar Derived from sp. Applied in Polyurethane-Based Materials Development.

Activated carbon (AC) and biochar (BC) are porous materials with large surface areas and widely used in environmental and industrial applications. In this study, different types of AC and BC samples were produced from sp. by a chemical activation and pyrolysis process and compared to commercial activated carbon samples.

Enantioselective Binding of Proton Pump Inhibitors to Alpha1-Acid Glycoprotein and Human Serum Albumin-A Chromatographic, Spectroscopic, and In Silico Study.

The enantioselective binding of three proton pump inhibitors (PPIs)-omeprazole, rabeprazole, and lansoprazole-to two key plasma proteins, α1-acid glycoprotein (AGP) and human serum albumin (HSA), was characterized. The interactions between PPI enantiomers and proteins were investigated using a multifaceted analytical approach, including high-performance liquid chromatography (HPLC), fluorescence and UV spectroscopy, as well as in silico molecular docking. HPLC analysis demonstrated that all three PPIs exhibited enantioseparation on an AGP-based chiral stationary phase, suggesting stereoselective binding to AGP, while only lansoprazole showed enantioselective binding on the HSA-based column.

Fabrication and characterization of novel glass-ionomer cement prepared from oyster shells.

Glass ionomer cement (GIC) is one of the most widely used restorative materials for temporary fillings and reconstructions in dentistry, but it has relatively poor mechanical properties that make its use limited, especially in places subject to high pressure. Thus, to extend the applicability of GIC, samples based on SiO, PO, AlO, CaF, and NaF were prepared with the addition of calcium oxide CaO extracted from natural sources (oyster shells) in different ratios of 0, 5, 10, 15, 20, and 25% wt. The suggested glass samples were evaluated, and their physical and mechanical properties were compared.

Development of toxicity tests for Polyurethane foams.

Polyurethanes (PUs) are a special class of polymeric materials that differ significantly from most other types of plastic in many aspects. They can be utilized in a wide range of products, including paints, coatings, elastomers, insulators, elastic fibers, and foams. PU foams are especially important as part of various convenience products.

Evaluating emissions and air quality implications of residential waste incineration.

In Europe mainly at winter season the PM levels exceed air quality limits, which correlated with the operation of solid-fired boilers. More and more people are returning to using these devices due to energy shortage caused by the pandemic and regional conflicts. In addition, the phenomena of co-burning fuels and municipal waste in residential boilers in primarily fuel poverty households increases further the amount of pollutants in the atmosphere.

Theoretical and Experimental Study on Carbodiimide Formation.

Carbodiimides are important crosslinkers in organic synthesis and are used in the isocyanate industry as modifier additives. Therefore, the understanding of their formation is of high importance. In this work, we present a theoretical B3LYP/6-31G(d) and SMD solvent model and experimental investigation of the formation of diphenylcarbodiimide (CDI) from phenyl isocyanate using a phosphorus-based catalyst (MPPO) in ortho-dichlorobenzene (ODCB) solvent.

Nickel ferrite decorated noble metal containing nitrogen-doped carbon nanotubes as potential magnetic separable catalyst for dinitrotoluene hydrogenation.

The 2,4-toluenediamine (TDA) is one of the most important chemicals in the polyurethane industry, produced by the catalytic hydrogenation of 2,4-dinitrotoluene (DNT). The development of novel catalysts that can be easily recovered from the reaction mixture is of paramount importance. In our work, a NiFeO/N-BCNT supported magnetic catalyst was prepared by a modified coprecipitation method.

Urethane Synthesis in the Presence of Organic Acid Catalysts-A Computational Study.

A general mechanism for catalytic urethane formation in the presence of acid catalysts, dimethyl hydrogen phosphate (DMHP), methanesulfonic acid (MSA), and trifluoromethanesulfonic acid (TFMSA), has been studied using theoretical methods. The reaction of phenyl isocyanate (PhNCO) and butan-1-ol (BuOH) has been selected to describe the energetic and structural features of the catalyst-free urethane formation. The catalytic activities of DMHP, MSA, and TFMSA have been compared by adding them to the PhNCO-BuOH model system.

Cyclodextrin encapsulation enabling the anticancer repositioning of disulfiram: Preparation, analytical and in vitro biological characterization of the inclusion complexes.

Drug repositioning is a high-priority and feasible strategy in the field of oncology research, where the unmet medical needs are continuously unbalanced. Disulfiram is a potential non-chemotherapeutic, adjuvant anticancer agent. However, the clinical translation is limited by the drug's poor bioavailability.

Simultaneous Determination of Enantiomeric Purity and Organic Impurities of Dexketoprofen Using Reversed-Phase Liquid Chromatography-Enhancing Enantioselectivity through Hysteretic Behavior and Temperature-Dependent Enantiomer Elution Order Reversal on Polysaccharide Chiral Stationary Phases.

A reversed-phase high-performance liquid chromatographic (HPLC) method was developed for the simultaneous determination of the potential impurities of dexketoprofen, including the distomer R-ketoprofen. After screening the separation capability of four polysaccharide columns (Lux Amylose-1, Lux Amylose-2, Lux Cellulose-1 and Lux Cellulose-2) in polar organic and in reversed-phase modes, appropriate enantioseparation was observed only on the Lux Amylose-2 column in an acidified acetonitrile/water mixture. A detailed investigation of the mobile phase composition and temperature for enantio- and chemoselectivity showed many unexpected observations.

Bentonite as eco-friendly natural mineral support for Pd/CoFeO catalyst applied in toluene diamine synthesis.

Toluene diamine (TDA) is a major raw material in the polyurethane industry and thus, its production is highly important. TDA is obtained through the catalytic hydrogenation of 2,4-dinitrotoluene (2,4-DNT). In this study a special hydrogenation catalyst has been developed by decomposition cobalt ferrite nanoparticles onto a natural clay-oxide nanocomposite (bentonite) surface using a microwave-assisted solvothermal method.

Stoichiometric reaction and catalytic effect of 2-dimethylaminoethanol in urethane formation.

A computational study of the stoichiometric reaction and catalytic effect of 2-dimethylaminoethanol (DMEA) in urethane formation was performed. DMEA, besides its catalytic tertiary amine site, contains a hydroxyl group that can react with isocyanates and thus, it can affect the synthesis of polyurethane. In the catalytic system, the reaction between phenyl isocyanate and butan-1-ol, involving DMEA as a catalyst, was investigated.

Development of Magnetizable, Nickel-Ferrite-Decorated Carbon Nanocomposites as Hydrogenation Catalyst for Aniline Synthesis.

Catalysts with magnetic properties can be easily recovered from the reaction medium without loss by using a magnetic field, which highly improves their applicability. To design such systems, we have successfully combined the magnetic properties of nickel ferrite nanoparticles with the positive properties of carbon-based catalyst supports. Amine-functionalized NiFeO nanoparticles were deposited on the surfaces of nitrogen-doped bamboo-like carbon nanotubes (N-BCNT) and carbon nanolayers (CNL) by using a coprecipitation process.

Effect of morpholine, and 4-methylmorpholine on urethane formation: a computational study.

A theoretical study of urethane formation through the reaction of phenyl isocyanate and butan-1-ol was carried out, without and in the presence of morpholine, and 4-methylmorpholine catalysts. The reaction with and without catalysts was studied at BHandHLYP/6-31G(d) and G3MP2BHandHLYP levels of theories. The reaction mechanism in the presence of catalysts differs significantly from the catalyst-free case and includes seven steps.

Enantioseparation and molecular docking study of selected chiral pharmaceuticals on a commercialized phenylcarbamate-β-cyclodextrin column using polar organic mode.

The chiral separation capability of Chiral-CD-Ph column, containing phenylcarbamate-β-cyclodextrin as the chiral selector in polar organic mode was investigated. A total of twenty-five compounds with different structures and acid-base properties were evaluated, and twenty of them were separated using acetonitrile or methanol as eluent. The effects of various chromatographic parameters, such as the type and proportion of organic modifier, flow rate, and column temperature were analyzed in detail in relation to chromatographic performance.

Towards Machine Learning in Heterogeneous Catalysis-A Case Study of 2,4-Dinitrotoluene Hydrogenation.

Utilization of multivariate data analysis in catalysis research has extraordinary importance. The aim of the MIRA21 (MIskolc RAnking 21) model is to characterize heterogeneous catalysts with bias-free quantifiable data from 15 different variables to standardize catalyst characterization and provide an easy tool to compare, rank, and classify catalysts. The present work introduces and mathematically validates the MIRA21 model by identifying fundamentals affecting catalyst comparison and provides support for catalyst design.

Chiral Separation of Oxazolidinone Analogs by Capillary Electrophoresis Using Anionic Cyclodextrins as Chiral Selectors: Emphasis on Enantiomer Migration Order.

Comparative chiral separations of enantiomeric pairs of four oxazolidinone and two related thio-derivatives were performed by capillary electrophoresis, using cyclodextrins (CDs) as chiral selectors. Since the selected analytes are neutral, the enantiodiscrimination capabilities of nine anionic CD derivatives were determined, in 50 mM phosphate buffer pH = 6. Unanimously, the most successful chiral selector was the single isomeric -(6-sulfo)-β-cyclodextrin (HS-β-CD), which resulted in the highest enantioresolution values out of the CDs applied for five of the six enantiomeric pairs.

Comparative study of the antioxidant capability of EDTA and Irganox.

Oxidative stress makes it difficult to preserve food and negatively affect the applicability of polymeric packaging. It is typically caused by an excess of free radicals, and it is dangerous to human health, resulting in the onset and development of diseases. The antioxidant ability and activity of ethylenediaminetetraacetic acid (EDTA) and Irganox (Irg) as synthetic antioxidant additives were studied.

Atomic scale interfacial magnetism and origin of metal-insulator transition in (LaNiO[Formula: see text])[Formula: see text]/(CaMnO[Formula: see text])[Formula: see text] superlattices: a first principles study.

Interfacial magnetism and metal-insulator transition at LaNiO[Formula: see text]-based oxide interfaces have triggered intense research efforts, because of the possible implications in future heterostructure device design and engineering. Experimental observation lack in some points a support from an atomistic view. In an effort to fill such gap, we hereby investigate the structural, electronic, and magnetic properties of (LaNiO[Formula: see text])[Formula: see text]/(CaMnO[Formula: see text])[Formula: see text] superlattices with varying LaNiO[Formula: see text] thickness (n) using density functional theory including a Hubbard-type effective on-site Coulomb term.

Enantioselective Human Serum Albumin Binding of Apremilast: Liquid Chromatographic, Fluorescence and Molecular Docking Study.

The interaction between human serum albumin (HSA) and apremilast (APR), a novel antipsoriatic drug, was characterized by multimodal analytical techniques including high-performance liquid chromatography (HPLC), fluorescence spectroscopy and molecular docking for the first time. Using an HSA chiral stationary phase, the APR enantiomers were well separated, indicating enantioselective binding between the protein and the analytes. The influence of chromatographic parameters-type and concentration of the organic modifier, buffer type, pH, ionic strength of the mobile phase, flow rate and column temperature-on the chromatographic responses (retention factor and selectivity) was analyzed in detail.

Palladium Decorated, Amine Functionalized Ni-, Cd- and Co-Ferrite Nanospheres as Novel and Effective Catalysts for 2,4-Dinitrotoluene Hydrogenation.

2,4-diaminotoluene (TDA) is one of the most important polyurethane precursors produced in large quantities by the hydrogenation of 2,4-dinitrotoluene using catalysts. Any improvement during the catalysis reaction is therefore of significant importance. Separation of the catalysts by filtration is cumbersome and causes catalyst loss.

An Ab Initio Investigation on Relevant Oligomerization Reactions of Toluene Diisocyanate (TDI).

2,4- and 2,6-isomers of toluene diisocyanates (2,4-TDI and 2,6-TDI) are important raw materials in the polyurethane industry. These reactive compounds associate even under ambient conditions to form oligomers, changing the physicochemical properties of the raw material. Kinetically and thermodynamically relevant dimerization reactions were selected based on G3MP2B3 calculations from all possible dimers of phenyl isocyanate using these isocyanates as proxies.

Computational Elucidation of the Solvent-Dependent Addition of 4-Hydroxy-2-nonenal (HNE) to Cysteine and Cysteinate Residues.

The lipid peroxidation end product, 4-hydroxy-2-nonenal (HNE), is a secondary mediator of oxidative stress due to its strong ability to form adducts to the side chains of lysine, histidine, and cysteine residues (Cys) at increasing reactivities. This reaction can take place in various cellular environments and may be dependent on solvent. Moreover, approximately 10% of cysteine residues within the cells exist as the negatively charged cysteinate, which may also have a distinct reactivity toward HNE.