ACS Omega最新文献

We synthesized a series of N-azulenyl-N-methylamides and investigated their conformational preferences in solution and in the solid state. N-(1-Azulenyl)-N-methyl amides 12 and N-(6-azulenyl)-N-methyl amides 14 adopt the cis form almost exclusively in solution and in the crystal state, like general N-methyl aromatic amides such as N-methylbenzanilide and N-methylacetanilide. However, N-(2-azulenyl)-N-methyl amides 13 exhibit high ratios of the trans form in solution and adopt the trans form in the solid state due to the high degree of coplanarity of the 2-azulenyl moiety and the amide plane.

Polymeric systems can facilitate the diffusion of micronutrients through seeds, offering an innovative and sustainable way to improve plant health and increase food production. In the present work, a polymeric nanogel based on polyether-POE-diamine and bisepoxide was synthesized and in-depth characterized, encompassing its morphological characteristics (by Transmission Electron Microscopy, TEM), the size distribution, and surface charge of the particles (by dynamic light scattering, DLS and zeta potential, ζ). The formation of the polymeric network was assessed using Fourier-transform infrared spectroscopy (FTIR) and proton nuclear magnetic resonance (¹H NMR), confirming the opening of the epoxide ring and the formation of amine and glycol groups. The effects of seed priming with the nanogel (well-defined spherical particles, with sizes around 120 nm, named POE-gel) on the early growth stage of cucumber plants (Cucumis sativus) exhibited a discernible ameliorative impact on root and shoot lengths, with average improvements of 33% and 90%, respectively, compared to the control group after 12 days. Extensive investigation using germination assays and micro X-ray fluorescence (μ-XRF) analysis indicated potential applications of the POE-gel as a carrier for micronutrients (such as Fe³⁺). The seeds treated with the iron-loaded POE-gel presented a substantial positive effect on root length, exhibiting a 3-fold increase in size compared with the control-Fe treatment at the same concentration. The loaded POE-gel effectively penetrated through the seed compartments, providing an even distribution of iron ions and facilitating the uptake of nutrients (K, Mn, and Zn) by the seeds. Toxicological assays using zebrafish (Danio rerio), seeds, and leaves revealed notable safety of the iron-loaded and unloaded POE-gel for agricultural purposes. Employing water as the only solvent in the synthesis, as well as eliminating the use of a catalyst, makes this class of polymeric particles suitable for sustainable agricultural applications. The findings of this work contribute to the development of sustainable agriculture, presenting an innovative approach to enhancing plant development and nutrient uptake through the application of polymeric nanogels as a seed priming technology.

To optimize the shut-in time for hydraulic fracturing assisted oil displacement in offshore low-permeability reservoirs, a coupled mathematical model encompassing injection, shut-in well, and production is established. The accuracy of the model is validated using production data. The law of pressure diffusion and oil–water two-phase flow during the shut-in well process is clarified, and the mechanism of hydraulic fracturing assisted oil displacement to enhance oil recovery is summarized. The sensitivity analysis is conducted, and then the main controlling factors affecting the optimal shut-in time for hydraulic fracturing assisted oil displacement are identified. The research results indicate that the primary function of the shut-in well is to enhance the effect of formation energy supplementation after injection, thereby further increasing the swept volume, controlling greater geological reserves, and ultimately enhancing oil recovery. During the initial stage of shut-in well, a larger portion of geological reserves are controlled mainly by fluid pressure diffusion, while in the later stage, oil–water exchange is mainly achieved by imbibition effect. The main controlling factors affecting the shut-in time are cumulative injection volume, formation pressure coefficient before hydraulic fracturing assisted oil displacement, and permeability, which should be given special attention on site. The research results provide a theoretical basis for the design of shut-in time for hydraulic fracturing assisted oil displacement operations in offshore low-permeability reservoirs.

B-type rapidly accelerated fibrosarcoma (BRAF) is a key oncogene that regulates cell signaling and proliferation, rendering it a crucial target for cancer therapeutics. Traditional QSAR methods are hindered by their reliance on a singular model, their inability to grasp complex nonlinearities, and limited generalization, undermining predictive efficacy. To address these challenges, we introduce BRAFPred, a novel framework that leverages stacked ensemble learning to integrate both classical machine learning and advanced deep learning techniques for the precise prediction of BRAF inhibitors. We utilized 12 handcrafted molecular descriptors derived from PaDeL, in conjunction with small molecule sequence features, as foundational inputs. Furthermore, we employed extreme gradient boosting (XGB), support vector regression (SVR), and deep learning architectures based on Chemprop and a pretrained BERT model (FG-BERT) to generate additional predictive features. These multisource features were subsequently integrated within a meta-ensemble random forest regression model, which utilized 26 input variables. Empirical results demonstrate that BRAFPred significantly outperforms benchmark models, achieving a mean absolute error (MAE) of 0.383 and a coefficient of determination (R²) of 0.855, surpassing Chemprop (MAE = 0.443, R² = 0.803), FG-BERT (MAE = 0.460, R² = 0.785), and Stack_BRAF (MAE = 0.403, R² = 0.839). Extensive evaluation on benchmark data sets affirms BRAFPred’s superiority over state-of-the-art methodologies, with robust generalization capabilities demonstrated on blind test sets. Additionally, ablation studies and case analyses underscore the robustness of the model’s design. The source code, data sets, and prediction results for BRAFPred are available for further research at https://github.com/EvanZhang1216/BRAFPred.

Transient electronics, designed to disintegrate in a controlled manner after their useful life, have been proposed as a solution to mitigate the ecological and health impacts of electronic waste (e-waste). Despite this innovative approach, which has seen significant application in biologically integrated sensors and therapeutic devices, it still results in the accumulation of different materials and nanomaterials for the powering systems often based on batteries, which themselves contribute to the e-waste problem. Here, we explore the use of the silk cocoon from Bombyx mori as a key component in the development of environmentally friendly all-silk electronics-based biobatteries. The approach focuses on employing Saccharomyces cerevisiae to generate electroactive extracellular polymeric substances, which serve as the anode material within the biobattery. The silk cocoon’s natural properties are utilized for the membrane in both anodic and cathodic compartments, with potassium ferricyanide embedded within the silk fibroin acting as the cathode. By coupling three modules in series, ohmic loss is minimized, preserving the voltages of each module. This setup allows a biobattery with discharge at a voltage over 1.1 V, demonstrating its potential to deliver stable and sufficient power for applications. The biobattery demonstrated a 95.2% utilization of recyclable materials for housing, membrane, and electrode components and a 95.6% utilization of biodegradable components for the electrolyte, offering a promising pathway for the advancement of eco-friendly energy storage solutions.

Soil pollution by heavy metals is a significant issue impacting food security and human health. Cadmium, a toxic metal, contaminates soils via industrial and agricultural activities, posing risks to the food chain. This study aimed to evaluate methods for reducing cadmium bioavailability in bread wheat and durum wheat, crucial crops for human nutrition grown on contaminated soils. A greenhouse experiment was conducted in which soil samples were treated with 3–6% natural bentonite and sodium-enriched bentonite and contaminated with 5 and 10 ppm cadmium. Compared to controls, cadmium bioavailability in bread wheat decreased by 55% with 5 ppm of Cd and by 66% with 10 ppm of Cd when treated with 6% sodium-enriched bentonite. Similarly, in durum wheat, cadmium bioavailability decreased by 55% and 48% at 5 and 10 mg Cd kg^–1, respectively. Additionally, 6% natural and enriched bentonite applications increased biomass production in both wheat varieties. Bread wheat dry matter increased by 43.69% with 5 ppm of Cd and natural bentonite, while durum wheat showed an increase of 88.66% with 10 ppm of Cd and enriched bentonite. In bread wheat, the highest B concentration was obtained with 6% NB at 5 and 10 ppm of Cd, with increases of 15.5%, 39.53%, and 16.56% compared to controls; similar increases were seen in durum wheat. Ca concentrations increased with Cd application in control samples, whereas Mn concentrations decreased with Cd and bentonite treatments. The highest Na concentrations in both wheat varieties were recorded at 6% EB, resulting in significant increases (bread wheat: 2434%–4126%; durum wheat: 2763%–3592%) compared to controls. Nutrient stability for Fe, Cu, K, Mg, P, and Zn varied according to Cd dose and bentonite type. The addition of natural and sodium-enriched bentonite effectively reduced cadmium bioavailability in bread and durum wheat, while promoting increased biomass production. These findings suggest that bentonite amendments have potential applications for enhancing crop yields and ensuring food safety in cadmium-contaminated environments.

In this study, the effects of resorcin[4]arenes/cavitand structural properties: (i) hydrophobicity, aliphatic alkyl tails elongation (methyl, propyl, hexyl, and nonyl) based on macrocycles 1–4 lower rims; (ii) H-bond and dipole–dipole importance, resorcin[4]arene 4 vs its rigid core structure cavitand 5; and (iii) cavity order/disorder, crown (C_4v) 4 vs chair (C_2h) 6 isomers on the remediation of methylene blue (MB) in water have been investigated. Additionally, the adsorption kinetics/isotherms of MB by octols 1–4 were studied, indicating that the adsorption process follows pseudo-second order and Langmuir models, respectively. Notably, the longest alkylated crown (C_4V) conformer 4 was found to be the best adsorbent among the studied macrocycle family with a remarkable adsorption capacity (Q_max = 769.230 mg/g), owing to its unique structural features and tail-to-tail aggregation behavior in water. Hence, resorcin[4]arene 4 was further used to evaluate its adsorption efficiency toward other (non)ionic dyes, and the results were considerable. Also, its recoverability/reusability toward MB removal from water was examined for five consecutive cycles, and the results revealed a promising recovering capability with excellent adsorption efficiency, leading to confidence in its effective use for manifold adsorption/desorption cycles.

Acute leukemia (AL), classified as acute myeloid leukemia (AML) and acute lymphocytic leukemia (ALL), is a hematologic malignancy caused by the uncontrolled proliferation of leucocytes in the bone marrow. Early detection of AL is crucial for clinical treatment. Detection methods of AL are currently blood tests, bone marrow tests, imaging, and spinal fluid tests. However, these tests have drawbacks, such as high cost and time consumption. Liquid biopsy using biological fluids such as blood or serum is an emerging technique for noninvasive cancer detection and monitoring. Surface-enhanced Raman spectroscopy (SERS), which enhanced Raman signals by the interaction of plasmonic nanostructures with the analyte, is a highly sensitive and specific detection method with simple sample preparation that has been used in combination with machine learning techniques to analyze liquid biopsy. In this study, we developed a SERS-based liquid biopsy approach that enables accurate classification of AML and ALL subtypes and the prediction of disease recurrence. SERS spectra of serum samples from 24 healthy individuals, 43 AML patients, and 18 ALL patients were obtained using an Ag-based SERS substrate and clustered using hierarchical cluster analysis (HCA). The spectra were then classified using three commonly used classifiers, namely, support vector machine (SVM), random forest (RF), and k-nearest neighbor (kNN). Our findings demonstrate that the RF classifier has the highest accuracy values, with 96.1, 95.5, and 98.5% for classifying three groups and predicting the recurrence of AML and ALL, respectively. The combination of SERS-based serum analysis with machine learning algorithms represents a remarkable advancement in the realm of hematological disease diagnostics, particularly for AML and ALL. This approach not only facilitates the precise differentiation of disease subtypes but also introduces the novel capability of prognosticating disease recurrence.

The increasing prevalence of infections byCandida hemeuloniisensu stricto, particularly due to its resistance to standard antifungal therapies, represents a significant healthcare challenge. Traditional treatments often fail, emphasizing the need to explore alternative therapeutic strategies. Drug repurposing, which reevaluates existing drugs for new applications, offers a promising path. This study examines the potential of repurposing alexidine dihydrochloride as an antifungal agent againstC. hemeuloniisensu stricto. Minimum Inhibitory Concentration (MIC) and Minimum Fungicidal Concentration (MFC) values were established using broth microdilution methods. To further assess antifungal activity, different assays were conducted, including growth inhibition, biofilm inhibition, biofilm eradication, and cell damage. Checkerboard assays were employed to study the compound’s fungicidal potential and interactions with other antifungals. Additional tests, sorbitol protection assay, efflux pump inhibition, cell membrane permeability assays, and nucleotide leakage were performed. In vivo efficacy and safety were evaluated inTenebrio molitor larvae. Alexidine demonstrated fungicidal activity againstC. hemeuloniisensu stricto, with an MIC of 0.5 μg/mL. Biofilm formation was significantly inhibited, with a reduction of 78.69%. Mechanistic studies revealed nucleotide leakage, indicating membrane impact, but no significant protein leakage was detected. In vivo, alexidine displayed a favorable safety profile, with no evidence of hemolysis or acute toxicity in the T. molitor model. These findings support alexidine as a strong candidate for antifungal drug repurposing, especially for treatingC. hemeuloniisensu stricto infections. Its efficacy in inhibiting growth and biofilm formation, combined with a positive safety profile, underscores its potential for clinical development as an antifungal therapy.

Prechamber jet ignition, as an efficient ignition technology, can enhance ignition stability and enable rapid combustion. The mixture formation and flow dynamics inside the prechamber are very important for the jet ignition process and engine performance. Active prechamber is an effective method to achieve turbulent jet ignition, but at present there is currently limited understanding of the impact of auxiliary fuel injection (AFI) in an active prechamber. In this study, it is suggested to use auxiliary hydrogen injection to improve the mixture in the prechamber, thereby improving the ignition performance of the prechamber jet. The influences of AFI on the combustion process and engine performance are studied by numerical simulation. Under different AFI strategies, the in-cylinder flow, ignition, and combustion processes are simulated. The effect of different AFI schemes on prechamber combustion, jet characteristics, combustion process in the main chamber, active radicals, and engine performance are compared. The results show that operating the natural gas engine under lean burn conditions increases the indicated thermal efficiency and lowers NO_x emissions. The introduction of an auxiliary hydrogen injection shortens the time interval between the spark ignition timing and the injection timing of the hot jet, thereby advancing the ignition timing for lean combustion in the main chamber. As the amount of hydrogen injected rises, the injection velocity and temperature of the prechamber jet increase, so the jet ignition performance is strengthened. Moreover, the auxiliary hydrogen that flows into the main chamber increases the chemical activity of the lean mixture present there. The combination of the prechamber jet ignition with auxiliary hydrogen injection significantly improves the ignition performance and accelerates the lean burn rate in the main chamber, showing the potential to expand the lean burn limit of natural gas engines.