Solvent Water Research Articles

Impregnation Effect of Synthesized Fe3O4 Nanoparticles on the Jabon Wood’s Physical Properties

This study focused on characterizing synthetic magnetite (Fe3O4-NP) and evaluating the impregnated jabon wood’s physical properties. The co-precipitation method used for the synthesis of Fe3O4-NP, namely by mixing the iron solution (n/n Fe2+:Fe3+=1:2) with the strong base of sodium hydroxide (NaOH) (MG-S) and weak base of ammonium hydroxide (NH4OH) (MG-W) as precursors. The impregnation stage uses parameters of a -0.5 bar vacuum for half an hour and 2 bar pressure for 2 hours with magnetite concentrations of 1; 2.5; 5% w/v in a demineralized water solvent. Scanning electron microscopy-energy dispersive x-ray spectroscopy (SEM-EDX) and Fourier transform infrared spectrometry (FTIR) confirmed the presence of Ferrum content and Fe-O functional group in both Fe3O4-NPs produced. The Fe3O4-NP size was also measured via the X-ray diffraction analysis, namely 34.54 nm for the MG-S and 39.24 nm for the MG-W. Magnetic strength obtained was 7.51 mT for the MG-S and 8.58 mT for the MG-W. The impregnated jabon wood’s physical properties also improved with indications of an increase in wood density, weight percent gain (WPG), bulking effect (BE), anti-swelling efficiency (ASE), and a decrease in water absorption (WA). The results showed the best treatments were MG-S 2.5% and MG-W 5%.

Nanoarchitectonics of vanadium nanoparticles decorated mesoporous carbon nitride in photocatalytic systems: A study on ethylbenzene oxidation reaction

In this work, we have described the synthesis of vanadium (V) nanoparticles (NPs) anchored on mesoporous graphitic carbon nitride (V@mpg-C3N4) and their uses in photocatalytic ethylbenzene oxidation to the respective acetophenones. The mpg-C3N4 serves as the support for the decoration of V NPs, through a simple impregnation method. Various advanced techniques, such as XRD, UV–vis spectrometry, HRTEM, HAADF-STEM, AC-STEM, elemental mapping, and BET surface area analysis, were employed for the characterization of V@mpg-C3N4. The detailed characterization studies reveal that the V@mpg-C3N4 catalyst has a medium band gap (2.78 eV), a high surface area (76.7 m2g−1), and a mesoporous nature. The V@mpg-C3N4 photocatalysts demonstrated excellent performance in the light-assisted oxidation of ethylbenzene, achieving over 99 % conversion and selectivity for acetophenone in an environmentally friendly solvent (water) using a domestic light source (50 W white light). This developed synthesis strategy will be useful for synthesizing various noble and non-noble metal-based catalysts and their applications in organic transformation and environmental remediation.

Regional propolis extracts suppress Fusarium fujikuroi and boost rice seedling growth and response against Bakanae disease

Bakanae, caused by Fusarium fujikuroi, is a serious seed-borne disease affecting rice production worldwide. Herein, we investigated the potential of propolis, a natural honeybee product, collected from three geographic locations in Egypt: North (Menofia), Middle (Cairo), and South (Sohag), and extracted with four different solvents (ethanol, olive oil, hexane, and water) as a sustainable eco-friendly alternative to control the Bakanae disease in rice. In vitro experiments showed that propolis extracts exhibited antifungal activity against F. fujikuroi and significantly suppressed its mycelial growth and sporulation. The antifungal activity of propolis extracts was associated with its chemical composition which varied depending on geographical origin, and the extraction solvents. Moreover, SEM-based analysis revealed that ethanolic extract of northern propolis prominently altered the microconidia morphology of F fujikuroi, which shrunken and seemed to lose their viability. These findings were further confirmed in vivo under greenhouse conditions. Soaking F fujikuroi-inoculated rice seeds in 1000 ppm of propolis extract significantly reduced the bakanae disease incidence, and disease severity index compared to mock-treated controls. Although infection with F fujikuroi induced the accumulation of H2O2, the application of propolis extracts alleviated oxidative stress and significantly reduced the H2O2 levels within infected rice seedlings. Moreover, propolis extracts enhanced the profile of enzymatic antioxidants (guaiacol-dependent peroxidase [POX] and polyphenol oxidase [PPO]) in F. fujikuroi-infected rice seedlings. Finally, Propolis extracts-treated rice seedlings exhibited higher transcript levels of three PTI-marker genes including nonexpressor of pathogenesis-related genes 1 (OsNPR1), WRKY transcription factor 21(OsWRKY21), and phenylalanine ammonia-lyase (OsPAL1), which are associated with systemic acquired resistance (SAR) and crucial for the plant's defense response against pathogens. Collectively, these findings suggest that propolis might be a promising sustainable, eco-friendly alternative to control bakanae disease and other fungal seed-borne phytopathogens due to its antifungal properties and ability to induce a complex multilayered defense system within infected plants.

Synthesis, crystal structure, and thermal properties of energetic complex Cu(II) and Ag(I) based on 3-amino-4-(4,5-diamino-1,2,4-triazole-3yl)-furazan

High nitrogen compounds have received much attention due to their great potential as high energy density materials, and the selection of high nitrogen heterocyclic rings as ligands for energetic coordination compounds (ECCs) play a leading role in regulating the energy properties of ECCs. Furazan is rarely used as a building block for the development of high-energy metal ligands. In this study, a new type of high nitrogen ligand 3-amino-4-(4,5-diamino-1,2,4-triazole-3yl)-furazan (ATF) was selected and four kinds of high energy coordination polymers [Cu(II)(ATF)2·4H2O](NO3)2·2H2O (1), [Cu(II)(ATF)2·4H2O](ClO4)2·2H2O (2), [Ag(I)(ATF)2]ClO4·H2O (3) and [Ag(I)(ATF)2NO3] (4) were prepared by water solvent volatilization method and characterized for the first time. The single crystal XRD confirmed that there were abundant hydrogen bond interactions in the four complexes, resulting in dense aggregation with densities of 1.680 ∼ 2.089 g·cm−3. Meanwhile, theoretical calculations show that the detonation velocities of the four ECCs, 7578 ∼ 8192 m·s−1. In terms of thermal stability, the decomposition temperatures of the four ECCs (Td: 253 ∼ 288 °C) showed higher thermal stability during the rapid heating process than the reported ECCs (Cu(PZCA)2(ClO4)2, [Ag+(daf)NO3−]n and CHHP). Both shock and friction sensitivities are greater than 20 J and 300 N. This new structural motif is a promising high-energy material. Moreover, they can promote the combustion decomposition of ammonium perchlorate (AP) well, and the promotion effect of 1 and 2 is better than that of 3 and 4. In the field of explosives and propellants, four ECCs can be attractive candidates.

SWIEET-a salt-free alternative to QuEChERS.

The efficient extraction of various analytes from a wide spectrum of matrices with organic solvents is still a great challenge in analytical chemistry. Especially polar and charged compounds are hard to extract in combination with neutral analytes of intermediate to low polarity. The QuEChERS method is often chosen and has been adapted not only to the analysis of food samples, but also to environmental matrices (soil, wastewater) or biota. In this study, we overcome major drawbacks of QuEChERS such as low recoveries of charged analytes and impairment of downstream analysis by high salt loads. The new extraction method, applicable to liquid and solid samples, is called SWIEET (sugar water isopropanol ethyl nitrile extraction technique). Phase separation of the otherwise miscible extraction solvents water and acetonitrile is achieved by sugaring-out instead of salting-out. Extraction efficiencies were greatly improved by adding isopropanol to the acetonitrile phase. The concentrations of the additives glucose and isopropanol, as well as temperature, were optimized by a design of experiment. Further improvement was achieved through electro- or double-extractions. For all sample types tested (surface water, wastewater treatment plant effluent, tomato, soil, and oats), recoveries and precision were higher with SWIEET than with the established QuEChERS method. From wastewater treatment plant effluent, 75% recovery on average were achieved with our SWIEET method compared to 37% with QuEChERS for a model analyte mixture with polarities of logDpH7 = - 5.7 - 3.5. Higher recoveries and lower standard deviations compared to QuEChERS were achieved especially for polar and charged analytes such as metformin. Handling proved to be easy, since there was no additional solid phase and no tedious weighing of salts.

Separation of oil from rapeseed protein rich extracts by microfiltration using hydrophilic ceramic membranes

Rapeseed, containing up to 40 % protein along with a well-balanced profile of essential amino acids, stands out as a promising novel plant-based protein source. Yet, protein extraction faces challenges, due to adverse effects of oil extraction on protein properties and down-stream processing. In this work was explored the potential of using hydrophilic silicon carbide ceramic (SiC) membranes to separate oil from a protein rich extract and produce permeates rich in protein and retentates containing oleosomes. Various solvents including water, sodium chloride, alkaline (pH 8.5) and a complex alkaline salt solvent were used to obtain a variety of protein and oil extracts from the whole rapeseeds. The type of solvent significantly affected the composition and colloidal structure of the feed which has minor effect on the oil separation but significant effect on filtration performance and composition of the permeates and retentates obtained. The membrane filtration process achieved significant oil separation, with permeates exhibiting minimal oil content ranging from 0.1 to 1.3 % (w/w), for water and alkaline solvents respectively. Assessment of the filtration performance showed fluxes from 23 to 50 L·h−1·m−2 and final volume concentration ratios of 1.3, 1.4, 1.6 and 1.9 for salt, alkaline-salt, alkaline and water solvents. The retentate, composed of 11.8–19.8 % protein and 23.6–28.7 % w/w dry matter, is a relevant and innovative ingredient for plant food formulations. These findings show the potential of membrane filtration with SiC in enabling removal of oil and producing streams with potential for diverse applications in the food industry.

Facile and fast construction of biomimetic, waterborne, and superhydrophobic coatings via spraying strategy

Typically, the preparation of superhydrophobic coatings may release a large amount of volatile organic compounds (VOCs), which will be potentially harmful to the environment. In this condition, waterborne coatings have gradually become the main method to replace the traditional organic solvent-based coatings in recent years. Inspired by natural superhydrophobic phenomena, biomimetic, waterborne, and superhydrophobic coatings with multi-functional integration have been prepared via a one-step pneumatic spraying technique in this paper. The coatings were mainly composed of solvent (water), low surface energy substances (polytetrafluoroethylene emulsion (PTFE)), binding agents (waterborne silicone resin (WSR)), rough structure maker (polyphenylene sulfide (PPS) and graphene powder (GP)), and filler dispersion agent (dodecyl phenyl polyoxyethylene (OP-10)). Owing to the formation of hierarchical micro/nano-scaled structure covered with low surface energy, the water contact angle (WCA) and water sliding angle (WSA) values of as-prepared coatings can reach 155.5° ± 1.1° and 9.2° ± 0.3°, respectively. This is feasible for endowing the coatings with rich surface functionalities such as self-cleaning properties, anti-icing ability, anti-corrosion properties, and oil-water separation. Furthermore, the adequate durability and stability of as-prepared coatings have been confirmed by a series of mechanical and chemical damage tests. The super-hydrophobicity can be retained even after 12 m sandpaper abrasion, 24 h continuous UV irradiation and acid/alkali immersion tests. Thus, this article has provided an effective and simplified strategy for preparing multifunction-integrated and waterborne superhydrophobic coatings, which will extend its potential application in many daily life and industrial fields.

Reaction Time Induced a Two-Step Dissolution and Recrystallization Structural Transformation with Three Eu Metal-Organic Frameworks: Crystal Structures and Multiresponsive Fluorescence Detection.

Under solvothermal conditions, three 3D lanthanide metal-organic frameworks (Ln-MOFs): [Eu(H2DHTA)1.5(DMF)2]·DMF (1), [Eu(H2DHTA)0.5(DHTA)0.5(DMF)(H2O)]·2H2O (2), and Eu(HCOO)3 (3) (H4DHTA = 2,5-dihydroxyterephthalic acid) have been synthesized by different reaction times. Interestingly, induced by reaction time, compounds 1-3 underwent a two-step dissolution and recrystallization structural transformation (DRST) reaction. Investigations on the DRST processes were carried out, and the transformation pathway was deduced, which was verified by XRD analyses. Notably, compound 2 demonstrates pronounced luminescence as well as high stability in water and other organic solvents. The fluorescent detection of furan antibiotics can serve as turn-off effects, and glutamic acid (Glu), aspartic acid (Asp), and riboflavin (VB2) can serve as the turn-on effect. To explain the enhancing and quenching mechanisms, XRD, UV-visible absorption spectroscopy, electrochemistry, IR spectra, theoretical calculation, fluorescence lifetimes, and XPS were discussed. Additionally, MOF-coated test strips were utilized to detect these analytes, exhibiting excellent agreement with fluorescence spectroscopy. This work provides an example for more effective designs to employ Ln-MOFs as multiresponsive fluorescent sensors for detection of environmental pollutants in aqueous solution.

Rooted in therapeutics: comprehensive analyses of Cannabis sativa root extracts reveals potent antioxidant, anti-inflammatory, and bactericidal properties.

Following the legalization of recreational Cannabis in Canada in 2018, the associated waste, including Cannabis roots, has significantly increased. Cannabis roots, comprising 30%-50% of the total plant, are often discarded despite their historical use in Ayurvedic medicine for treating inflammatory and infectious disorders. This study evaluates the phytochemical and therapeutic properties of Cannabis root extracts from a high tetrahydrocannabinolic acid, low cannabidiolic acid cultivar (variety Alien Gorilla Glue). We performed ultra high-performance liquid chromatography coupled with mass spectrometry (UPLC-QTOF-MS) to identify the chemical components of the Cannabis roots. Extracts using water, ethanol and acid-base solvents were tested for antioxidant activity through free radical scavenging, metal chelation, and lipoperoxidation inhibition assays. Mitochondrial membrane protection was assessed using flow cytometry with the MitoPerOx probe in THP-1 monocytic leukemia cells. Anti-inflammatory potential was evaluated by measuring interleukin-6 levels in lipopolysaccharide-stimulated THP-1 cells. Bactericidal/fungicidal efficacy against Escherichia coli, Staphylococcus aureus, and Candida albicans was determined using the p-iodonitrophenyltetrazolium assay. Additionally, we investigated the anticholinesterase activity of Cannabis root extracts, given the potential role of plant alkaloids in inhibiting cholinesterase, an enzyme targeted in Alzheimer's disease treatments. UPLC-QTOF-MS analysis suggested the presence of several phenolic compounds, cannabinoids, terpenoids, amino acids, and nitrogen-containing compounds. Our results indicated significant antioxidant, bactericidal, and anticholinesterase properties of Cannabis root extracts from both soil and hydroponic cultivation. Extracts showed strong antioxidant activity across multiple assays, protected mitochondrial membrane in THP-1 cells, and exhibited anti-inflammatory and bactericidal/fungicidal efficacy. Notably, soil-cultivated roots displayed superior anti-inflammatory effects. These findings demonstrate the remarkable antioxidant, anti-inflammatory, and anti-microbial activities of Cannabis roots, supporting their traditional uses and challenging their perception as mere waste. This study highlights the therapeutic potential of Cannabis roots extracts and suggests avenues for further research and application.

Broadband Circularly Polarized Luminescent Films Based on the Heterogeneous Assembly of Cellulose Nanocrystals.

Broadband circularly polarized films display promising applications for multiwavelength lasers and "smart" windows in buildings. Herein, broadband films are fabricated through the heterogeneous assembly of cellulose nanocrystals (CNCs) and thermoplastic polyurethane (TPU) particles in mixed solvents of water and DMF. During the heterogeneous assembly process, a portion of the small TPU particles coassembled with CNCs to form chiral nematic structures and another portion of the TPU particles fused together to form large aggregates. These large aggregates are located around the helical structures of CNCs and induce a twisting effect on the helical axis of the chiral nematic phase. Helical axis twisting continuously occurs in various directions, leading to broad-band reflections of the films. Additionally, multicolor and white right-handed circularly polarized luminescent (CPL) films have been attained by integrating three organic dyes into the chiral structures of CNCs. A high dissymmetry factor value of -0.47 was achieved for the white CPL film.

Using natural deep eutectic solvents for the extraction of antioxidant compounds from cornelian cherry (Cornus mas L.) fruits

Traditionally used extraction methods are usually based on toxic and/or flammable solvents. Therefore, currently, increased attention has been focused on environmentally friendly green extraction techniques. We aimed to develop a green extraction procedure by using natural deep eutectic solvents (NADES) to recover antioxidant compounds from cornelian cherry fruits (Cornus mas L.). Natural deep eutectic systems combined with maceration with shaking extraction were tested to recover of antioxidant compounds from cornelian cherry fruits. In this study, four different independent variables, namely solvent type (Glu-CA; Glu-Gly; LA-Glu), water concentration (30, 50, and 70 %; v/v), extraction time (30, 60, 90, and 120 min), and extraction temperature (25, 40, and 50 °C) were investigated. Glucose-glycerin (Glu-Gly; 1:1 M ratio) based solvent provided the best results. In addition, one-factor-at-a-time (OFAT) optimization showed that a temperature of 25 °C, 120 min of extraction time, and water concentration of 50 % (v/v) to be the best extraction parameters for Glu-Gly based NADES extraction. The developed method has been successfully applied for the extraction of antioxidant compounds from 13 different cornelian cherry cultivars. NADES can be used safely to extract phenolic compounds from cornelian cherry fruits compared to conventional extraction solvents (water and 80 % (v/v) ethanol).

Regioselective Synthesis of α-Vinyl Boronates via a Pd-Catalyzed Mizoroki-Heck Reaction.

We report a palladium-catalyzed synthesis of α-vinyl boronates via a regioselective Mizoroki-Heck reaction between aryl triflates and vinyl boronates. This selectivity is achieved by the use of a 1,5-diaza-3,7-diphosphacyclooctane (P2N2) ligand, which results in minimal formation of the more commonly observed (linear) β-product. The choice of base, solvent, and presence of water are shown to be critical for controlling this outcome, with organic bases, nonpolar solvents, and anhydrous conditions favoring the Heck product and suppressing the competitive Suzuki-Miyaura coupling product.

Complex Phase Transitions of Fully Rigid Sphere-Rod Amphiphiles Induced by Solvent Polarity in Dilute Solutions.

We report complex macrophase and microphase transitions of rigid amphiphiles with spherical Keggin molecular clusters as the solvophilic block and rod-like rigid oligofluorene (OF) as the solvophobic block in mixed solvents of water and polar organic solvent. By properly adjusting the solvent polarity, the amphiphiles are found to respond accordingly by self-assembling into multilayered incomplete onion-like structures (10-25 vol % THF), single-layered vesicular structures (60 vol % THF), and an unexpected macrophase separation in the middle (40-50 vol % THF), which is due to the anomalous trends in Keggin solubility as a result of the nature of TBA+ counterions. The rigidity of the OF block prevents the amphiphile from assembling by following the rule of packing parameters; instead, interdigitation among different rods leads to the formation of the solvophobic domain to achieve self-assembly. The incomplete onion structures are controlled by the interdigitation of rigid rods for the number of layers and the electrostatic interaction among Keggin head groups for the interlayer distance. When the degree of interdigitation becomes lower, the self-assembly process shows a trend that can be explained by the traditional rule of packing parameter. This study demonstrates the formation of different self-assembled structures by rigid amphiphiles and their transitions induced by solvent composition. The self-assembly (microphase separation) of rigid amphiphiles in a dilute solution could indeed represent a broad area containing complicated, uncharted rules.

Chemical-Functional Analysis of Extracts Obtained from Zuccagnia punctata Powder Using Green Solvents (NaDESs) in Conjunction with Traditional and Non-Traditional Techniques.

Zuccagnia punctata Cav. (Family Fabaceae. Subfamily Caesalpinioideae) is a native plant species with a long history of use in Argentine traditional medicine. The purpose of the present study was to extract bioactive compounds with antioxidant and antifungal activity from Z. punctata aerial parts using conventional solvents (water, ethanol 60°, vegetal oil) and unconventional solvents (natural deep eutectic solvents or NaDESs) such as green solvents with and without the assistance of ultrasound (UAE) and microwaves (MAE). NaDESs such as glucose: lactic acid (LGH), sucrose: citric acid (CAS), choline chloride: urea (CU) and glucose: fructose: sucrose (FGS) were used. LGH and CU were effective in the extraction of phenolic compounds (6710 ± 10.12 µg GAE/mL and 7140 ± 15.00 µg GAE/mL, respectively) as well as ethanol (6270 µg ± 12.00 µg GAE/mL) using conventional methods. Two chemical markers of Z. punctata (2',4'-dihydroxychalcone and 2',4'-dihydroxy -3-methoxychalcone) were extracted in a high proportion in ethanol, oil, LGH and CU with UAE. The ABTS antioxidant capacity was higher in the extracts obtained with LGH and CU (SC50: 0.90 ± 0.10 µg GAE/mL and 1.08 ± 0.16 µg GAE/mL, respectively). The extract obtained with vegetal oil was the most potent as antifungal, followed by the extracts in ethanol, LGH and CU. These findings highlight the importance of using environmentally friendly solvents such as NaDESs to obtain bioactive metabolites from Z. punctata, an endemic plant of Argentina with a potential application in the food, cosmetic and pharmaceutical industries.

Stability and Solvation of Key Intermediates of Oxygen Evolution on TiO2, RuO2, IrO2 (110) Surfaces: A Comparative DFT Study

AbstractOxygen Evolution Reaction (OER) is a fundamental process, with gold standards like RuO2 and IrO2. Recently, it was suggested that OER could go through unconventional intermediates, −O−H, −OO−H. −O−H is formed by the direct interaction of an adsorbed O species to a metal surface atom and a proton bound to a surface oxygen. Similarly, in −OO−H, an adsorbed −OO adduct interacts with a proton on a surface oxygen. This work compares the nature of key intermediates of OER on TiO2, RuO2, and IrO2(110) surfaces by Density Functional Theory (DFT) calculations and Ab‐Initio Molecular Dynamics (AIMD). We rationalized the nature, the relative stability trends in vacuum and the effect of water solvation of the species. −OO−H is preferred than −OOH. −OH is preferred than −O−H except for RuO2. We investigated the nature of the catalyst/water interfaces and the interaction of intermediates with water based on AIMD. On RuO2, −OH and −O−H display a different interaction with water. −OO−H is quite rigid on RuO2, while it is dynamic on IrO2 as the proton is shared between −OO and a surface oxygen atom. This study provides insights on the role of solvation to the nature of OER intermediates, that may help future studies.

Extraction of polyphenols from Apocynum venetum leaves using customized deep eutectic solvents: Process optimization and antioxidant evaluation

To encourage the commercial utilization of A. venetum polyphenols as bio-colorant on textile, five different combinations of deep eutectic solvents (DESs) were evaluated using a single-factor approach and the extraction of polyphenols from A. venetum leaves by ultrasound-assisted DESs was optimized. At the same time, the antioxidant activity of polyphenols prepared were investigated. The DESs composed of choline chloride and glycerol with a molar ratio of 1:2 and a water content of 20 % showed higher extraction performance than other DESs and traditional solvents (water, 60 % ethanol and 60 % methanol). With the most effective solvent the maximum yield 8.24 % of polyphenols was obtained under the optimal extraction conditions were as follows: the ratio of liquid volume (mL) to solid mass (g) is 49:1, extraction temperature of 77 ℃, and extraction time of 55 min. In addition, the polyphenols that have been separated and purified from the DESs extract exhibited antioxidant activities in three kinds of assays including 2,2-diphenyl-1-picrylhydrazyl stable free radical (DPPH), 2,2’-azino-bis-(3-ethylbenzothiazoline-6-sulfonic) acid free radicals (ABTS) and hydroxyl radical (•OH) scavenging activity. Therefore, this paper demonstrates that DESs are effective and environmentally friendly solvents extraction of antioxidant polyphenols pigments from the leaves of A. venetum.

Toward Reliable Conformational Energies of Amino Acids and Dipeptides─The DipCONFS Benchmark and DipCONL Datasets.

Simulating peptides and proteins is becoming increasingly important, leading to a growing need for efficient computational methods. These are typically semiempirical quantum mechanical (SQM) methods, force fields (FFs), or machine-learned interatomic potentials (MLIPs), all of which require a large amount of accurate data for robust training and evaluation. To assess potential reference methods and complement the available data, we introduce two sets, DipCONFL and DipCONFS, which cover large parts of the conformational space of 17 amino acids and their 289 possible dipeptides in aqueous solution. The conformers were selected from the exhaustive PeptideCS dataset by Andris et al. [ J. Phys. Chem. B 2022, 126, 5949-5958]. The structures, originally generated with GFN2-xTB, were reoptimized using the accurate r2SCAN-3c density functional theory (DFT) composite method including the implicit CPCM water solvation model. The DipCONFS benchmark set contains 918 conformers and is one of the largest sets with highly accurate coupled cluster conformational energies so far. It is employed to evaluate various DFT and wave function theory (WFT) methods, especially regarding whether they are accurate enough to be used as reliable reference methods for larger datasets intended for training and testing more approximated SQM, FF, and MLIP methods. The results reveal that the originally provided BP86-D3(BJ)/DGauss-DZVP conformational energies are not sufficiently accurate. Among the DFT methods tested as an alternative reference level, the revDSD-PBEP86-D4 double hybrid performs best with a mean absolute error (MAD) of 0.2 kcal mol-1 compared with the PNO-LCCSD(T)-F12b reference. The very efficient r2SCAN-3c composite method also shows excellent results, with an MAD of 0.3 kcal mol-1, similar to the best-tested hybrid ωB97M-D4. With these findings, we compiled the large DipCONFL set, which includes over 29,000 realistic conformers in solution with reasonably accurate r2SCAN-3c reference conformational energies, gradients, and further properties potentially relevant for training MLIP methods. This set, also in comparison to DipCONFS, is used to assess the performance of various SQM, FF, and MLIP methods robustly and can complement training sets for those.

Exploring grape pomace extracts for the formulation of new bioactive multifunctional chitosan/alginate-based hydrogels for wound healing applications

Chronic wounds incidence is increasing and affects millions of people around the world, causing great psychological and socio-economic impacts. However, treatments that can effectively promote wound healing are still lacking. In this study, grape pomace (GP), the main residue from winemaking production was explored as a source of high added-value raw material directed for the topical treatment of Staphylococcus aureus chronic wound infections. Crude GP extracts (composed of stalks or a skin and seeds mixture–from red and white grape varieties) obtained using a modified solid-liquid extraction (water, ethanol, and acetone solvents) were evaluated for their antioxidant capacity (ABTS and DPPH assays), as well as the richness of phenolic compounds (total phenolic content-TPC, total flavonoid content-TFC, and HPLC-DAD assays). The GP extracts with the most favorable results were incorporated in a chitosan-alginate hydrogel (cross-linked with glutaraldehyde and calcium chloride), characterized (swelling, degradation, and release properties), and tested for its bioactivity (antioxidant and antimicrobial potential). TPC and TFC were higher in red GP extracts, as confirmed by the HPLC analysis, indicating a greater diversity of compounds in these extracts. Ethanolic white GP extracts (from skin-seeds mixture) showed the highest extraction yield and antioxidant activity. Their incorporation into the chitosan-alginate hydrogel improved its swelling and antimicrobial properties (total cytoplasmic membranes disruption and culturability reduction). A biomaterial with high swelling capacity and antibacterial activity against S. aureus was obtained, which can potentially promote wound healing by exudate absorption and infection clearance while promoting valorization of by-products and stimulating a circular economy.

A New Route for the Synthesis of Trichloromethyl-1H-Benzo[d]imidazole and (1,2,3- Triazol)-1H-Benzo[d]imidazole Derivatives via Copper-Catalyzed N-Arylation and Huisgen Reactions

Abstract: In this study, functionalized 2-(trichloromethyl)-1H-benzo[d]imidazole derivative with good yields was synthesized using a copper-catalyzed N-arylation reaction of 2-iodoaniline and trichloroacetonitrile. This reaction was performed by employing the catalytic value of copper (I) and 1,10-phenanthroline as the ligand in tetrahydrofuran solvent at 23°C. In the following, the reaction of the final product with phenylacetylene and sodium azide (Huisgen reaction) using the copper catalyst in water solvent at 23°C led to the synthesis of new (1,2,3-triazol)-1H-benzo[d]imidazole derivatives with the principles of green chemistry and suitable efficiency. The availability of raw materials and suitable catalysts, mild reaction conditions, and easy purification are among the advantages of this method for the synthesis of various multi-substituted benzo[d]imidazole and 1,2,3-triazole derivatives.

Parentucellia viscosa (growing in Türkiye): Essential Oil, Phenolic Composition, Antimicrobial and Lipase Inhibition

The essential oil (EO) and phenolic constituents of Parentucellia viscosa L. were analyzed by GC-FID-MS and HPLC, respectively. A total of 20 volatile compounds were identified accounting for 99.97% in hydrodistillation. Monoterpenes (50.57%, 5 compounds) were the primary chemical class in the essential oil of P. viscosa. Limonene (44.02%) and 1-octen-3-ol (25.23%) were the major components in the essential oil of P. viscosa. The phenolic constituent analysis for the methanol extract of P. viscosa gave benzoic acid (0.97 mg/g) as the major compound. The antimicrobial activities of the EO and crude solvent (n-hexane, acetonitrile, methanol, and water) extracts of P. viscosa were screened in vitro against ten microorganisms. n-Hexane and the acetonitrile extracts of P. viscosa resulted in the best activity against Mycobacterium smegmatis with IC50 values of 19.2 µg/mL and 53.8 µg/mL, respectively. The highest lipase enzyme inhibition activity was detected in the n-hexane extract with 44.22±1.1628 µg/mL IC50 value.