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Abstract This article documents enu, a freely-downloadable, open-source and stand-alone program written in C++ for the enumeration of the constitutional isomers and stereoisomers of a molecular formula. The program relies on graph theory to enumerate all the constitutional isomers of a given formula on the basis of their canonical adjacency matrix. The stereoisomers of a given constitutional isomer are enumerated as well, on the basis of the automorphism group of this matrix. The isomer list is then reported in the form of canonical SMILES strings within files in XML format. The specification of the molecule family of interest is very flexible and the code is optimized for computational efficiency. The algorithms and implementations underlying enu are described, and simple illustrative applications are presented. The enu code is freely available on GitHub at https://github.com/csms-ethz/CombiFF .

Background: Our work/study culture is biased towards the circadian clocks of “morning types”, whereas “evening types” are forced to advance their weekday waking times relative to weekend waking times. Since the experimental research consistently reveals a >2 h difference between these two chronotypes in the positions of their endogenous circadian phases, we hypothesized the necessity to permit a >2 h difference between them in weekday waking times to equalize their irrecoverable loss in sleep on weekdays. Methods: A total of 659 and 1106 participants of online surveys identified themselves as morning and evening types, respectively. The hypothesis was tested by applying a model of sleep–wake regulation for simulating sleep times reported by 245 lecturers of these two types, and by comparison of sleep times of these types among these lecturers and 1520 students. Results: The hypothesis was supported by results showing that, if, on weekdays, an “average” morning type wakes at 6 a.m., the equalization of the weekday sleep loss of the two chronotypes would require the waking time of an “average” evening type to be no earlier than 8 a.m. Conclusions: These results may be implemented in a model-based methodology for the correction of weekday waking times to equalize weekday sleep loss.

Many modern launch vehicles use unsymmetrical dimethylhydrazine (UDMH) as liquid fuel in the space program. UDMH is highly toxic and poses a serious threat to the environment and to humans. One of the most effective methods of UDMH neutralization in case of fuel spills is adsorption. This paper is the first to suggest using hydrolysis lignin as rocket fuel adsorbent. The research was based on the use of ion chromatography with amperometric detection and gas chromatography-mass spectrometry methods. The adsorption experiment resulted in finding the conditions that correspond to the residual UDMH concentration that does not exceed maximum permissible concentration in water. Also, it was investigated the effect of moisture content of hydrolysis lignin and ambient temperature on the dynamics of UDMH adsorption from the gaseous phase. We determined the kinetic and thermodynamic parameters of the adsorption process. It was demonstrated that the reaction between 1,1-dimethylhydrazine and active adsorbent centers (carbonyl and carboxyl groups) is close to the first order. The value of activation energy (85.9 kJ/mol) corresponds to that of chemisorption.

The main objective of this work was to develop bio-based and biodegradable bilayer systems with antioxidant properties. The outer layer was based on a compression-molded poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBV)-based material while antioxidant electrospun fibers based on poly(lactic acid) (PLA) and poly(3-hydroxybutyrate) (PHB) blends formed the inner active layer. In particular, PLA was blended with 25 wt% of PHB to increase the crystallinity of the fibers and reduce the fiber defects. Moreover, in order to increase the stretchability and to facilitate the electrospinning process of the fiber mats, 15 wt% of oligomeric lactic acid was added as a plasticizer. This system was further loaded with 1 wt% and 3 wt% of catechin, a natural flavonoid with antioxidant activity, to obtain antioxidant-active mats for active food packaging applications. The obtained bilayer systems showed effective catechin release capacity into a fatty food simulant. While the released catechin showed antioxidant effectiveness. Finally, bilayer films showed appropriate disintegration in compost conditions in around three months. Thus, showing their potential as bio-based and biodegradable active packaging for fatty food products.

A new series of bis-4,6-sulfonamidated 5,7-dinitrbenzofuroxans 7–11 had been synthesized and tested for antimicrobial activity. The structures of new sulfanilamide derivatives were characterized by elemental analysis, IR spectroscopy, and mass spectrometry (MALDITOF). The synthesized compounds were tested for their in vitro antimicrobial activity using the disk diffusion method against Gram-positive bacteria Staphylococcus aureus; the Gram-negative bacteria Escherichia coli, Pseudomonas aeruginosa, and Proteus mirabilis; the fungal strain Aspergillus niger; and the yeast-like pathogenic fungus Candida albicans. Our results indicate that the compounds 7–11 exhibit potent antimicrobial activity. The stability of the compounds was evaluated by TG and DSC methods.

The purpose of the present study was to investigate the antibacterial activity of fifteen novel nanosized alkyl esters of carboxylate phosphabetaine: β-(carboxyalkyl)ethyltriphenylphosphonium bromides 4–8, β-(carboxyalkyl)-β-methylethyltriphenylphosphonium bromides 9–13, and β-(carboxyalkyl)-α-methylethyltriphenylphosphonium bromides 14–18. The in vitro microbiological activity of the synthesized phosphonium bromides against gram-positive and gram-negative bacteria and the yeast Candida albicans was determined in comparison to standard agents. Microbiological results indicate that the synthesized phosphonium salts 4–18 possess a broad spectrum of activity against the tested microorganisms. Every newly synthesized compound was characterized by elemental analyses, IR, 1H NMR, and 31P NMR spectral studies.

Abstract Building reliable and robust quantitative structure–property relationship (QSPR) models is a challenging task. First, the experimental data needs to be obtained, analyzed and curated. Second, the number of available methods is continuously growing and evaluating different algorithms and methodologies can be arduous. Finally, the last hurdle that researchers face is to ensure the reproducibility of their models and facilitate their transferability into practice. In this work, we introduce QSPRpred, a toolkit for analysis of bioactivity data sets and QSPR modelling, which attempts to address the aforementioned challenges. QSPRpred’s modular Python API enables users to intuitively describe different parts of a modelling workflow using a plethora of pre-implemented components, but also integrates customized implementations in a “plug-and-play” manner. QSPRpred data sets and models are directly serializable, which means they can be readily reproduced and put into operation after training as the models are saved with all required data pre-processing steps to make predictions on new compounds directly from SMILES strings. The general-purpose character of QSPRpred is also demonstrated by inclusion of support for multi-task and proteochemometric modelling. The package is extensively documented and comes with a large collection of tutorials to help new users. In this paper, we describe all of QSPRpred’s functionalities and also conduct a small benchmarking case study to illustrate how different components can be leveraged to compare a diverse set of models. QSPRpred is fully open-source and available at https://github.com/CDDLeiden/QSPRpred . Scientific Contribution QSPRpred aims to provide a complex, but comprehensive Python API to conduct all tasks encountered in QSPR modelling from data preparation and analysis to model creation and model deployment. In contrast to similar packages, QSPRpred offers a wider and more exhaustive range of capabilities and integrations with many popular packages that also go beyond QSPR modelling. A significant contribution of QSPRpred is also in its automated and highly standardized serialization scheme, which significantly improves reproducibility and transferability of models.

Abstract The adverse outcome pathway (AOP) concept has gained attention as a way to explore the mechanism of chemical toxicity. In this study, quantitative structure–activity relationship (QSAR) models were developed to predict compound activity toward protein targets relevant to molecular initiating events (MIE) upstream of organ-specific toxicities, namely liver steatosis, cholestasis, nephrotoxicity, neural tube closure defects, and cognitive functional defects. Utilizing bioactivity data from the ChEMBL 33 database, various machine learning algorithms, chemical features and methods to assess prediction reliability were compared and applied to develop robust models to predict compound activity. The results demonstrate high predictive performance across multiple targets, with balanced accuracy exceeding 0.80 for the majority of models. Furthermore, stability checks confirmed the consistency of predictive performance across multiple training-test splits. The results obtained by using QSAR predictions to identify known markers of adversities highlighted the utility of the models for risk assessment and for prioritizing compounds for further experimental evaluation. Scientific contribution The work describes the development of QSAR models as tools for screening chemicals with potential systemic toxicity, thus contributing to resource savings and providing indications for further better-targeted testing. This study provides advances in the field of computational modeling of MIEs and information from AOP which is still relatively young and unexplored. The comprehensive modeling procedure is highly generalizable, and offers a robust framework for predicting a wide range of toxicological endpoints.

Three amidine-based ligands were used in the crystal design of a series of mononuclear Zn(II) complexes. Interaction of zinc chloride, ZnCl2, with N-2-pyridylimidoyl-2-pyridylamidine (Py2ImAm) resulted in complexes [Zn(Py2ImAm)2] (1) and [ZnCl2(Py2ImAm)] (2). In [Zn(Py2ImAm)2] (1, monoclinic, P21/c), the metal ion was coordinated with the bidentate pocket of the anionic form of Py2ImAm, while in [ZnCl2(Py2ImAm)] (2, monoclinic, P21/n), the tridentate coordination to a neutral Py2ImAm was completed by two chloride anions. This structural variation was achieved by a pH-controlling strategy using the weak base triethylamine (TEA). Otherwise, three ionic complexes were obtained with 2-amidinopyridine (PyAm) and Zinc(II), [ZnCl(PyAm)2]Cl (3, triclinic, P-1), [ZnCl(PyAm)2]2[ZnCl4]·C2H5OH (4, monoclinic, P21/n), and [ZnCl(PyAm)2]2Cl·CH3OH (5, triclinic, P-1). They comprised the same [ZnCl(PyAm)2]+ monocation with a butterfly-like shape provided by the bidentate chelate coordination of two PyAm neutral entities and a chloride ligand. In a similar butterfly shape, ionic complex [ZnCl(PmAm)2]2[ZnCl4] (6, monoclinic, C2/c) comprised the mononuclear [ZnCl(PmAm)2]+ cations with two bidentate chelate-coordinated 2-amidinopyrimidine (PmAm) as neutral ligands. The Zn(II) pentacoordinated arrangement in 3–6 was variable, from square pyramidal to trigonal bipyramidal. The reported compounds’ synthetic protocols, crystal structures and photoluminescence properties are discussed.

Abstract The emergence and spread of antibiotic resistance represent a growing threat to public health. Of particular concern is the appearance of β-lactamases, which are capable to hydrolyze and inactivate the most important class of antibiotics, the β-lactams. Effective β-lactamase inhibitors and mechanistic insights into their action are central in overcoming this type of resistance, and in this context boronate-based β-lactamase inhibitors were just recently approved to treat multidrug-resistant bacteria. Using boric acid as a simplified inhibitor model, time-resolved serial crystallography was employed to obtain mechanistic insights into binding to the active site serine of β-lactamase CTX-M-14, identifying a reaction time frame of 80–100 ms. In a next step, the subsequent 1,2-diol boric ester formation with glycerol in the active site was monitored proceeding in a time frame of 100–150 ms. Furthermore, the displacement of the crucial anion in the active site of the β-lactamase was verified as an essential part of the binding mechanism of substrates and inhibitors. In total, 22 datasets of β-lactamase intermediate complexes with high spatial resolution of 1.40–2.04 Å and high temporal resolution range of 50–10,000 ms were obtained, allowing a detailed analysis of the studied processes. Mechanistic details captured here contribute to the understanding of molecular processes and their time frames in enzymatic reactions. Moreover, we could demonstrate that time-resolved crystallography can serve as an additional tool for identifying and investigating enzymatic reactions.

IntroductionDeep eutectic solvents (DESs) have emerged as green solvents with versatile applications, demonstrating significant potential in biocatalysis. They often increase the solubility of poorly water-soluble substrates, serve as smart co-substrates, modulate enzyme stereoselectivity, and potentially improve enzyme activity and stability. Despite these advantages, screening for an optimal DES and determining the appropriate water content for a given biocatalytic reaction remains a complex and time-consuming process, posing a significant challenge.MethodsThis paper discusses the rational design of DES tailored to a given biocatalytic system through a combination of experimental screening and computational tools, guided by performance targets defined by solvent properties and process constraints. The efficacy of this approach is demonstrated by the reduction of CO2 to formate catalyzed by NADH-dependent formate dehydrogenase (FDH). By systematically analyzing FDH activity and stability, NADH stability (both long-term and short-term stability after solvent saturation with CO2), and CO2 solubility in initially selected glycerol-based DESs, we were able to skillfully guide the DES screening process.Results and discussionConsidering trade-offs between experimentally determined performance metrics of DESs, 20% solution of choline chloride:glycerol in phosphate buffer (ChCl:Gly80%B) was identified as the most promising solvent system for a given reaction. Using ChCl:Gly as a co-solvent resulted in an almost 15-fold increase in FDH half-life compared to the reference buffer and stabilized the coenzyme after the addition of CO2. Moreover, the 20% addition of ChCl:Gly to the buffer improved the volumetric productivity of FDH-catalyzed CO2 reduction in a batch system compared to the reference buffer. The exceptional stability of the enzyme in this co-solvent system shows great potential for application in continuous operation, which can significantly improve process productivity. Additionally, based on easily measurable physicochemical solvent properties and molecular descriptors derived from COSMO-RS, QSAR models were developed, which successfully predicted enzyme activity and stability, as well as coenzyme stability in selected solvent systems with DESs.

This review explores the state‐of‐the‐art of thermoelectric materials, covering different crystalline structures and material families (e.g., chalcogenides, Zintl phases, skutterudites, clathrates, oxides, half‐Heusler, organic–inorganic composites, metal–organic frameworks, and silicides). It examines their corresponding thermoelectric properties while considering the synthesis methods employed, paying significant attention to those that particularly follow sustainable routes. Additionally, the work addresses current challenges in the field, such as enhancing stability at high temperatures and reducing manufacturing costs. The understanding gained in this field opens avenues for designing more efficient and sustainable devices to convert waste heat into electrical energy, thereby advancing cleaner technologies.

Abstract Cyclooctatetraene (COT) and COT2− dianion are well‐known as archetypical non‐aromatic and aromatic systems, respectively. However, despite a wealth of studies the effect of one electron addition to the eight‐membered ring remains equivocal. Herein, we report the first stepwise electron addition to tetrabenzo[a,c,e,g]cyclooctatetraene (TBCOT or tetraphenylene), accompanied by isolation and structural characterization of the mono‐ and doubly‐reduced anions. The X‐ray crystallographic study reveals only a small asymmetric distortion of the saddle‐shaped core upon one electron uptake. In contrast, the doubly‐reduced product exhibits a severely twisted conformation, with a new C−C bond separating the COT ring into two fused 5‐membered rings. The reversibility of the two‐fold reduction and bond rearrangement is demonstrated by NMR spectroscopy. In agreement with experimental results, computational analysis confirms that the reduction‐induced core rearrangement requires the addition of the second electron.

Синтезированы гибридные гидрогели посредством прививки акриламида к макромолекулам картофельного крахмала по радикальному механизму в водно-полимерных системах. В качестве инициатора полимеризации использовали персульфат аммония, а в качестве сшивающего агента ‒ N,N′-метилен-бис-акриламид. Структура и свойства привитого сополимера крахмала с акриламидом изучена методами фурье-ИК-спектроскопии, рентгенофазового анализа и термогравиметрии. Высказано предположение, что центрами прививки полиакриламида к макромолекулам крахмала являются преимущественно первичные атомы углерода полисахарида. Изучено влияние массовых соотношений реагентов на сорбционные и реологические свойства полученных гидрогелей. Проведено химическое модифицирование гидрогелей на основе привитых сополимеров крахмала с акриламидом посредством щелочного гидролиза. Установлено влияние гидролиза на сорбционную способность гидрогелей по отношению к ионам тяжелых металлов (на примере ионов Cu(II)).

Solid Phase Peptide Synthesis (SPPS) is the preferred technique for synthesizing bioactive peptides. However, traditional SPPS generates significant waste and employs hazardous solvents like DMF and DCM. The aim of this research is to investigate solvents and agents of coupling that align with the green chemistry and are suitable for all stages of SPPS. Some solvents, such as p-cymene and anisole, taken into consideration in this work, can be derived from renewable sources like plants and biomass, rendering them environmentally sustainable choices. However, many of these alternative solvents possess different physicochemical properties compared to DMF. To overcome this challenge, solvent mixtures are employed. In this study, we identified a novel green solvent mixture by combining anisole with NOP; its ability to swell different resins and its capability to solubilize all Fmoc protected amino acids was investigated. The same mixture was also assessed with a green coupling agent, TBEC, in combination with ETT as additive. Model peptides Aib-enkephalin and Aib-ACP were synthesized resulting in favorable outcomes in terms of peptide synthesis efficiency, 97.81% and 98.86%, respectively.

Stabilized enzymes are crucial for the industrial application of biocatalysis due to their enhanced operational stability, which leads to prolonged enzyme activity, cost-efficiency and consequently scalability of biocatalytic processes. Over the past decade, numerous studies have demonstrated that deep eutectic solvents (DES) are excellent enzyme stabilizers. However, the search for an optimal DES has primarily relied on trial-and-error methods, lacking systematic exploration of DES structure-activity relationships. Therefore, this study aims to rationally design DES to stabilize various dehydrogenases through extensive experimental screening, followed by the development of a straightforward and reliable mathematical model to predict the efficacy of DES in enzyme stabilization. A total of 28 DES were tested for their ability to stabilize three dehydrogenases at 30°C: (S)-alcohol dehydrogenase from Rhodococcus ruber (ADH-A), (R)-alcohol dehydrogenase from Lactobacillus kefir (Lk-ADH) and glucose dehydrogenase from Bacillus megaterium (GDH). The residual activity of these enzymes in the presence of DES was quantified using first-order kinetic models. The screening revealed that DES based on polyols serve as promising stabilizing environments for the three tested dehydrogenases, particularly for the enzymes Lk-ADH and GDH, which are intrinsically unstable in aqueous environments. In glycerol-based DES, increases in enzyme half-life of up to 175-fold for Lk-ADH and 60-fold for GDH were observed compared to reference buffers. Furthermore, to establish the relationship between the enzyme inactivation rate constants and DES descriptors generated by the Conductor-like Screening Model for Real Solvents, artificial neural network models were developed. The models for ADH-A and GDH showed high efficiency and reliability (R2 > 0.75) for in silico screening of the enzyme inactivation rate constants based on DES descriptors. In conclusion, these results highlight the significant potential of the integrated experimental and in silico approach for the rational design of DES tailored to stabilize enzymes.

A growing number of alternative agro-industrial waste sources are being considered as possible sources of pectin because of the growing market demand. Pectin's multifunctionality stems from the nature of its molecule, which varies in its chemical structures, physicochemical characteristics, and possible uses based on the extraction methods and sources used. Green methods utilizing microwaves and ultrasound are becoming more popular, in addition to the traditional extraction of pectin, which relies on the use of acids and/or chelators. As a result, this review focuses on patents related to the extraction of pectin from food and food waste using ultrasound assisted technologies. The following patent databases were searched using International Patent Classification (IPC) codes and relevant keywords: PatFT-AppFT, Espace Patent Search, Information Retrieval System, Eurasian Patent Office Search, and Patentscope. Based on the analysis findings, which cover the years 2003 to 2023, 54 pertinent documents—the majority of which were issued in China—were chosen and categorized into multiple groups based on their objectives, methods for extraction intensification, and raw materials. According to the data, 2017 had the greatest number of patent registrations in the industry.

Some of simple carbohydrates and their derivatives are used for the clinical treatment of various diseases. Epoxide derivatives, which can be obtained by the intramolecular elimination of water from two vicinal hydroxyl groups, are stable, but sufficiently reactive compounds very often used as intermediaries in various syntheses. Synthesis of epoxide derivative, methyl 3,4-anhydro- -6-bromo-2-O-tert-butyldimethylsilyl-6-deoxy-α-D-allopyranoside from α-D-glucose was achieved in high yields in the minimal number of synthetic steps. Anhydrous glucose was used as a starting material which was transformed into methyl α-D-glucopyranoside using dry, gaseous hydrogen chloride. Thus obtained derivative was treated with benzaldehyde in the presence of zinc chloride as Lewis acid giving methyl (R)-4,6-O-benzylidene-α-D-glucopyranoside. The obtained compound was treated with N-bromosuccinimide (NBS) in dichloromethane in the presence of barium carbonate giving methyl 4-O-benzoyl-6- -bromo-6-deoxy-α-D-glucopyranoside. In the next step, the obtained compound was treated with tert-butyldimethylsilyl chloride (TBDMSCl) in pyridine, and methyl 4-O-benzoyl-6-bromo-2-O-tert-butyldimethylsilyl-6-deoxy-α-D-glucopyranoside was further mesylated, and the obtained methyl 4-O-benzoyl-6- -bromo-2-O-tert-butyldimethylsilyl-6-deoxy-3-O-mesyl-α-D-glucopyranoside was treated at the end with KOH to give methyl 3,4-anhydro-6-bromo-2-O-tert- -butyldimethylsilyl-6-deoxy-α-D-allopyranoside (yield 78 %).

This article presents a mathematical model of three-phase induction motor (IM) with a squirrel cage rotor and investigates its starting modes. Specifically, two scenarios are considered: direct starting of an IM and direct starting considering the current displacement effect in the rotor slots. Analyzing the starting modes of an IM without the use of automatic control systems is crucial for ensuring reliable, efficient, and safe operation of equipment across various industrial and commercial sectors. Understanding and accounting for the processes occurring during the starting mode of an IM allows for minimizing risks, enhancing energy efficiency, and reducing operational costs. This article details the mathematical modeling methods used for analyzing these starting modes and the results obtained from the modeling. These results were compared with data obtained experimentally, allowing for the assessment of the accuracy and reliability of the proposed model. The conducted research highlights the importance of considering current displacement in the rotor slots for accurate modeling and analysis of induction motor starting modes, particularly in capturing the differences in the amplitudes of the starting current and the faster transition to steady-state operation. Conclusions drawn from the comparison of modeling and experimental data provide valuable insights for the further development of control and operation methods for induction motors.

Plasma from electric discharges can be used in the abatement of volatile organic compounds (VOCs). The application of gas-phase pulsed corona discharge (PCD) in air–water mixtures provides favorable conditions for the oxidation of VOCs at unsurpassed energy efficiency. This research investigates the impact of water sprinkling on PCD performance in the oxidation of m-xylene as a model compound. Experimental research into the plasma treatment of continuous air flow was undertaken using the PCD reactor in dry and water-sprinkled modes. Water sprinkling more than doubled the m-xylene oxidation rate, which can be attributed to abundant OH-radicals produced at the plasma–water interface. Water sprinkling substantially reduced the formation of nitrous oxide, which is considered to be a secondary pollutant in the outlet air. Ozone is considered a by-product helping the subsequent photocatalytic oxidation of potential residues and photocatalyst maintenance. The use of water-sprinkled PCD is a promising approach to energy-efficient abatement of VOCs.

This study presents an air quality monitoring system that employs the Arduino Uno microcontroller. The system is augmented with a moving average filter and data fusion techniques from BME680 and CCS811 sensors, which are designed to process and combine data from these sensors. The system was tested and analyzed empirically across a range of residential environments in order to validate its efficacy. The findings indicated that the typical IAQ level in a bedroom was approximately 20 units. However, this level increased significantly, reaching 140 units, within minutes after the introduction of a 17% perfume spray. In contrast, the use of an aromatic diffuser resulted in a smaller increase in IAQ to 40 units, which returned to normal levels after ventilation. Moreover, the analysis demonstrated that the kitchen and bathroom exhibited inferior air quality in comparison to the bedroom. This was evidenced by elevated VOC and humidity levels, which were observed to be 10–20% higher due to the combined effects of household activities and inadequate ventilation. This study makes a significant contribution to the field of air quality monitoring by proposing a solution that employs sensor technology and data processing methods to enhance the quality of life within residential spaces.

Camelina (Camelina sativa (L.) Crantz) is a valuable source of essential amino acids, especially sulphur-containing ones, which are generally lacking in leguminous crops, thus representing an alternative source of protein for both humans and farm animals. Rhizosphere soil samples from five experimental plots with mono- and mixed cultivations of three camelina cultivars, including two introduced varieties Cs1.Pro (Luna) and Cs2.Pro (Lenka) and one Bulgarian variety Cs3.Pro (local Bulgarian landrace) with variety 666 of vetch (Vicia sativa L.) (Cs3-Vs.Pro) and variety Mir of pea (Pisum sativum L.) (Cs3-Ps.Pro), were collected and analysed. The total DNA was isolated from the rhizosphere soils and the presence of the 16S rRNA gene was confirmed by amplification with the universal primer 16SV34. In the present study, the structure of the soil bacterial community in five different plots (Cs1.S.Pro, Cs2.S.Pro, Cs3.S.Pro, Cs3.Vs.S.Pro, and Cs3.Ps.S.Pro) where camelina was grown alone and by being intercropped with pea and vetch was analysed via a metagenomic approach. The number of observed species was highest in the local genotype of the camelina Cs3 grown alone, followed by soil from the intercropped variants Cs3-Vs and CsS-Ps. The soil bacterial communities differed between the sole cultivation of camelina and that grown with joint cultivation with vetch and peas, indicating that legumes considerably affected the growth and development of beneficial microorganisms by aspects such as nitrogen fixing, levels of nitrifying bacteria, and levels of phosphorus-dissolving bacteria, thus helping to provide better plant nutrition. The α-diversity indicated that bacterial communities in the rhizosphere were higher in soils intercropped with vetch and pea. The optical properties of cereals and legumes were determined by their energy structure, which includes both their occupied and free electronic energy levels and the energy levels of the atomic vibrations of the molecules or the crystal lattice.

Microemulsions, which are thermodynamically stable and isotropic mixtures of water, oil, and surfactants, attract significant research interest due to their unique physicochemical properties and diverse industrial applications. Traditional surfactant-based microemulsions (SBMEs) stabilize the interface between two typically immiscible liquids, forming various microstructures such as oil-in-water (O/W) droplets, water-in-oil (W/O) droplets, and bicontinuous phases. However, the use of surfactants poses environmental concerns, cost implications, and potential toxicity. Consequently, there is increasing interest in developing surfactant-free microemulsions (SFMEs) that offer similar benefits without the drawbacks associated with surfactants. In this study, we explore the formation and characteristics of a new surfactant-free microemulsion in a ternary system comprising water, ethanol, and heptanol. Advanced techniques are employed to characterize the microstructures and stability of surfactant-free microemulsions. These include electrical conductivity measurements, surface tension analysis, dynamic light scattering (DLS), and Fourier transform infrared spectroscopy (FTIR). These methods have been extensively used in previous research on surfactant-free microemulsions (SFMEs) to reveal the properties and interactions within microemulsion systems. The area of interest is identified using these techniques, where silica nanoparticles are subsequently synthesized and then visualized using transmission electron microscopy (TEM).

This review aims to provide a detailed overview of the botanical, phytochemical, and dermatological properties of Juglans regia (J. regia). The entire tree contains a wealth of chemical compounds, including phenols, tannins, alkaloids, saponins, reducing sugars, and amino acids, which contribute to its significant nutritional and pharmacological value. Extracts and oils from all parts of J. regia have been studied for their effects on various skin conditions, demonstrating antioxidant, antimicrobial, anti-inflammatory, UV-protective, and chemoprotective properties. Additionally, these substances have shown potential in promoting wound healing, anti-aging, skin hydration, anti-tyrosinase activity, and hair dyeing. These benefits have been evaluated in various in vitro and in vivo studies. The therapeutic potential of J. regia suggests that its components could be integrated into treatment protocols and skincare routines. However, to optimize effectiveness and safety, future research should focus on in vivo studies in human subjects to determine the ideal concentrations and formulations of J. regia active compounds for specific skin conditions.

Mild cognitive impairment (MCI) is characterized by a modest decline in cognitive function that, while noticeable, does not severely impact daily life, allowing individuals to maintain their independence—a key factor distinguishing it from dementia. Currently, there are no treatments available that can modify the course of the disease, although cognitive and physical activities have shown potential in slowing its progression. In response to the need for more accessible cognitive care, COGNIVITRA, an information- and communications-technology-based solution, was developed to extend cognitive training into the home environment. This platform not only facilitates communication between patients and care providers but also holds promise for enhancing cognitive care accessibility and potentially influencing the economic aspects of healthcare institutions. To evaluate the usability, impact, and effectiveness of COGNIVITRA, a 12-week (6 mandatory + 6 voluntary) multicenter study was conducted, with an expected total sample size of 20 professionals, 90 patients and 20 caregivers and involving two settings (clinical and home settings) and the collection of various data types at baseline and after 6 or 12 weeks of training, including sociodemographic information, cognitive assessments, and usability metrics. These metrics included the System Usability Scale (SUS), the International Classification of Functioning-Based Usability Scales (ICF-US I and II), the Unified Theory of Acceptance and Use of Technology (UTAUT), health-related quality of life measures such as the EQ-5D-5L, cognitive domain assessments via the Montreal Cognitive Assessment (MoCA), and physical assessments such as the Timed 25-Foot Walk (T25-FW) test. The study included 22 patients, 2 caregivers, and 24 professionals. The usability evaluation revealed that patients, particularly those participating in the home study, showed improved SUS scores, suggesting an enhanced user experience with the platform. The ICF-US I results further supported this finding by indicating that COGNIVITRA was particularly effective as a supportive tool in terms of satisfaction and ease of learning. Despite a higher incidence of errors during the home study, the observational grid questionnaire demonstrated high success rates for task completion. Professionals involved in the study also reported high SUS scores and provided positive feedback regarding device usability. Overall, the participants expressed increased satisfaction with the platform, as reflected in their responses. The UTAUT analysis confirmed a generally positive attitude toward the use of COGNIVITRA. However, when assessing effectiveness, the analysis revealed a noninferiority positive trend in the EQ-5D-5L, T25-FW, and MoCA scores, indicating that while there were positive changes, they were not statistically significant.

Mycotoxins are natural metabolites produced by species of filamentous fungi belonging mainly to the genera Aspergillus, Fusarium, Penicillium, and Alternaria, which can grow in various crops and foodstuffs. The South American climate is diverse, varying from tropical, temperate, and arid to cold, ideal for the growth of different types of fungi and mycotoxin production. This mini review aimed to describe the natural occurrence of mycotoxin in food in South America from 2018 to 2023, identifying research gaps and challenges in an era of climate change. We analyzed 53 studies, 21 from Brazil. Most of the mycotoxins analyzed in South America were the traditional and regulated mycotoxins, with variable occurrences depending on the region, climatic conditions, and methodology used. Emerging and modified mycotoxins have only been studied in Argentina and Brazil, where some studies have shown high occurrences. Given this, it is essential to strengthen food safety laboratories and surveillance capabilities and establish early warning systems. It is also essential to continue working to raise awareness of mycotoxins as a public health issue and to study and prevent the impact of climate change on soil microbial population, the new prevalence of fungi, and the profile of toxigenic species. An effective connection and collaboration between disciplines and sectors in different countries is needed to meet this research challenge.

Mr. Bialetti invented Moka in 1933 and it still represents the most common way to prepare coffee at home. The process through which Mokas extract components from the ground coffee is a solid-liquid extraction which occurs at high pressure and temperature. These features are desirable in simple sample treatment strategies, since they allow good extraction efficiencies in a short time. Herein, for the first time, Moka-pot extraction was considered as an alternative processing protocol to extract polar compounds from dietary supplements. The effect of four experimental variables on extraction efficiency was evaluated through a fractional factorial design of experiments applied to a pooled matrix. In particular, solvent pH and its content of organic modifier, heating temperature and sample mass (reflecting the ratio to the amount of solvent which has to be kept fixed due to practical needs) were considered. The performances of the best conditions were then validated by determining recoveries (between 52 and 134 %, except for acetylsalicylic acid) and matrix effects (resulting always negligible or moderate at 100-fold dilution) of a spiked matrix which did not present any of the target analytes. They were finally applied to real samples, allowing to quantify some compounds, including artificial sweeteners, methylxanthines and taurine. Results were then compared with the quantities declared on the labels and those obtained with a Salt-Assisted Liquid-Liquid Extraction (SALLE), previously developed. Interestingly, the two methods were comparable for most compounds, but Moka extraction allowed to quantify taurine, which was not recovered with the SALLE. This promising result encourages further work to extend the use of the simple Moka device to other analytes and further matrices.

Introduction: Triple-negative breast cancer (TNBC) is an aggressive subtype of breast cancer still lacking effective treatment options. Chemotherapy in combination with immunotherapy can restrict tumor progression and repolarize the tumor microenvironment towards an anti-tumor milieu, improving clinical outcome in TNBC patients. The chemotherapeutic drug paclitaxel has been shown to induce immunogenic cell death (ICD), whereas inhibitors of the indoleamine 2,3- dioxygenase 1 (IDO1) enzyme, whose expression is shared in immune regulatory and tumor cells, have been revealed to enhance the anti-tumor immune response. However, poor bioavailability and pharmacokinetics, off-target effects and hurdles in achieving therapeutic drug concentrations at the target tissue often limit the effectiveness of combination therapies.Methods: This work describes the development of novel biomimetic and carrier-free nanobinders (NBs) loaded with both paclitaxel and the IDO1 inhibitor NLG919 in the form of bioresponsive and biomimetic prodrugs. A fine tuning of the preparation conditions allowed to identify NB@5 as the most suitable nanoformulation in terms of reproducibility, stability and in vitro effectiveness.Results and discussion: Our data show that NB@5 effectively binds to HSA in cell-free experiments, demonstrating its protective role in the controlled release of drugs and suggesting the potential to exploit the protein as the endogenous vehicle for targeted delivery to the tumor site. Our study successfully proves that the drugs encapsulated within the NBs are preferentially released under the altered redox conditions commonly found in the tumor microenvironment, thereby inducing cell death, promoting ICD, and inhibiting IDO1.

The present communication reports on the effect of the sprayed solution volume variation (as a thickness variation element) on the detailed Raman spectroscopy for WO3 thin films with different thicknesses grown from precursor solutions with two different concentrations. Walls-like structured monoclinic WO3 thin films were obtained by the spray deposition method for further integration in gas sensors. A detailed analysis of the two series of samples shows that the increase in thickness strongly affects the films’ morphology, while their crystalline structure is only slightly affected. The Raman analysis contributes to refining the structural feature clarifications. It was observed that, for 0.05 M precursor concentration series, thinner films (lower volume) show less intense peaks, indicating more defects and lower crystallinity, while thicker films (higher volume) exhibit sharper and more intense peaks, suggesting improved crystallinity and structural order. For higher precursor concentration 0.1 M series, films at higher precursor concentrations show overall more intense and sharper peaks across all thicknesses, indicating higher crystallinity and fewer defects. Differences in peak intensity and presence reflect variations in film morphology and structural properties due to increased precursor concentration. Further studies are ongoing.