Frontiers in Chemistry最新文献

This work investigated the photochemical degradation of malachite green (MG), a cationic triphenylmethane dye used as a coloring agent, fungicide, and antiseptic. UV photolysis was ineffective in the removal of MG as only 12.35% degradation of MG (10 mg/L) was achieved after 60 min of irradiation. In contrast, 100.00% degradation of MG (10 mg/L) was observed after 60 min of irradiation in the presence of 10 mM H₂O₂ by UV/H₂O₂ at pH 6.0. Similarly, complete removal (100.00%) of MG was observed at 30 min of the reaction time by UV/H₂O₂/Fe²⁺ employing [MG]₀ = 10 mg/L, [H₂O₂]₀ = 10 mM, [Fe²⁺]₀ = 2.5 mg/L, and [pH]₀ = 3.0. For the UV/H₂O₂ process, the degradation efficiency was higher at pH 6.0 than at pH 3.0 as the k _obs values were 0.0873 and 0.0690 min^-1, respectively. However, UV/H₂O₂/Fe²⁺ showed higher reactivity at pH 3.0 than at pH 6.0. Chloride and nitrate ions slightly inhibited the removal efficiency of MG by both UV/H₂O₂ and UV/H₂O₂/Fe²⁺ processes. Moreover, three degradation products (DPs) of MG, (i) 4-dimethylamino-benzophenone (DABP), (ii) 4-amino-benzophenone (ABP), and (iii) 4-dimethylamino-phenol (DAP), were identified by GC-MS during the UV/H₂O₂ treatment. These DPs were found to demonstrate higher aquatic toxicity than the parent MG, suggesting that researchers should focus on the removal of target pollutants as well as their DPs. Nevertheless, the results of this study indicate that both UV/H₂O₂ and UV/H₂O₂/Fe²⁺ processes could be implemented to alleviate the harmful environmental impacts of dye and textile industries.

Introduction: Peanut oil is valued for its mild flavor, rich phytochemical content, therapeutic potential, and associated health benefits. This study aims to analyze the chemical composition, antioxidant properties, and anti-Alzheimer's potential of Algerian peanut oil using both experimental and computational approaches. The goal is to evaluate its suitability for pharmaceutical applications, particularly for its antioxidant, anti-Alzheimer, and anticancer properties.

Methods: The chemical composition of the peanut oil was determined using Gas Chromatography-Mass Spectrometry (GC-MS). Antioxidant activity was assessed through DPPH and CUPRAC assays, while enzyme inhibition was evaluated using butyrylcholinesterase (BChE) inhibition assays. In silico molecular docking studies were conducted to predict interactions between key compounds and BChE. Additionally, physicochemical properties were evaluated using Lipinski's rule of five, and cytotoxicity was tested against various cancer cell lines, including melanoma (A2058 and SK-MEL-1), non-small cell lung cancer (NCI-H838), and leukemia (H9).

Results: GC-MS identified 20 chemical compounds in the peanut oil, with oleic acid as the predominant compound (41.98%). The antioxidant activity showed an IC50 value of 265.96 ± 14.85 μg/mL in the CUPRAC assay. BChE inhibition was moderate, with 36.47% ± 3.71% enzyme inhibition at 200 μg/mL. Molecular docking studies highlighted 6-methyl octahydro-coumarin with a docking score of -15.86 kJ/mol against BChE, although it was less potent than Galantamine (-23.4 kJ/mol). Physicochemical analysis revealed that oleic acid and palmitic acid exhibit logP values of 5.71 and 5.20, respectively, indicating drug-like potential. Cytotoxicity assessments demonstrated that oleic acid, palmitic acid, and stearic acid were effective against melanoma and lung cancer cells, while oxiraneoctanoic acid, 3-octyl, showed significant activity against leukemia cells.

Discussion and conclusion: The results demonstrate that peanut oil possesses notable antioxidant, anti-Alzheimer, and anticancer properties. The high concentration of oleic acid, alongside moderate butyrylcholinesterase (BChE) inhibition and strong cytotoxic effects on various cancer cell lines, highlights its potential as a therapeutic agent. While 6-methyl octahydro-coumarin exhibited favorable docking scores, its lower effectiveness compared to Galantamine suggests that further optimization is required for enhanced efficacy. These findings underscore the potential of peanut oil in pharmaceutical development, with compounds like oleic acid and oxiraneoctanoic acid emerging as promising candidates for continued research and drug development. Peanut oil from Algeria holds significant promise for future applications in antioxidant, neuroprotective, and anticancer therapies.

Solid-state cooling, represented by the electrocaloric effect (ECE) in (anti)ferroelectric materials, has emerged as an alternative green refrigeration technology by virtue of its high efficiency and miniaturization and is expected to substitute conventional vapor-compression. Significant progress has been made in developing high-performance EC materials since its revival. However, anomalous EC behaviors are frequently observed, including asymmetric and negative EC profiles, and the physical mechanism behind this is still under debate. Its rationalization is of great importance since full utilization of anomalous EC behaviors could enhance EC strength and/or cooling capacity. This mini-review gives a brief overview of research advances in EC anomalies in (anti)ferroelectrics with the hope of provoking thought on the design of reconstructed refrigeration cycles and superior EC materials for application in solid-state cooling devices.

In this paper, triazole derivatives were prepared by a three-step mild reaction using carbon disulfide as starting material. In face of microbial threats, we found that compound 3-cyclopropyl-[1,2,4]triazolo [3,4-b][1,3,4]thiadiazole-6-thiol (C2) has good antibacterial activity, inhibition and clearance ability against biofilms, low hemolytic activity and toxicity, good anti-inflammatory activity. At the same time, we found that B and C series compounds have good metal ion scavenging ability, with removal rates of C series ranging from 47% to 67% and B series ranging from 67% to 87%.

The demand for gas-sensing operations with lower electrical power and guaranteed sensitivity has increased over the decades due to worsening indoor air pollution. In this report, we develop room-temperature operational NH₃ gas-sensing materials, which are activated through electron doping and crystal structure distortion effect in Fe_0.2Ni_0.8WO₄. The base material, synthesized through solid-state synthesis, involves Fe cations substitutionally located at the Ni sites of the NiWO₄ crystal structure and shows no gas-sensing response at room temperature. However, doping Na into the interstitial sites of Fe_0.2Ni_0.8WO₄ activates gas adsorption on the surface via electron donation to the cations. Additionally, the hydrothermal method used to achieve a more than 70-fold increase in the surface area of structure-distorted Na-doped Fe_0.2Ni_0.8WO₄ powder significantly enhances gas sensitivity, resulting in a 4-times increase in NH₃ gas response (R_g/R_a). Photoluminescence and XPS results indicate negligible oxygen vacancies, demonstrating that cation contributions are crucial for gas-sensing activities in Na-doped Fe_0.2Ni_0.8WO₄. This suggests the potential for modulating gas sensitivity through carrier concentration and crystal structure distortion. These findings can be applied to the development of room-temperature operational gas-sensing materials based on the cations.

HIV-1 capsid protein (CA) is essential for viral replication and interacts with numerous host factors to facilitate successful infection. Thus, CA is an integral target for the study of virus-host dynamics and therapeutic development. The multifaceted functions of CA stem from the ability of CA to assemble into distinct structural components that come together to form the mature capsid core. Each structural component, including monomers, pentamers, and hexamers, presents a variety of solvent-accessible surfaces. However, the structure-function relationships of these components that facilitate replication and virus-host interactions have yet to be fully elucidated. A major challenge is the genetic fragility of CA, which precludes the use of many common methods. To overcome these constraints, we identified CA-targeting aptamers with binding specificity for either the mature CA hexamer lattice alone or both the CA hexamer lattice and soluble CA hexamer. To enable utilization of these aptamers as molecular tools for the study of CA structure-function relationships in cells, understanding the higher-order structures of these aptamers is required. While our initial work on a subset of aptamers included predictive and qualitative biochemical characterizations that provided insight into aptamer secondary structures, these approaches were insufficient for determining more complex non-canonical architectures. Here, we further clarify aptamer structural motifs using focused, quantitative biophysical approaches, primarily through the use of multi-effective spectroscopic methods and thermodynamic analyses. Aptamer L15.20.1 displayed particularly strong, unambiguous indications of stable RNA G-quadruplex (rG4) formation under physiological conditions in a region of the aptamer also previously shown to be necessary for CA-aptamer interactions. Non-canonical structures, such as the rG4, have distinct chemical signatures and interfaces that may support downstream applications without the need for complex modifications or labels that may negatively affect aptamer folding. Thus, aptamer representative L15.20.1, containing a putative rG4 in a region likely required for aptamer binding to CA with probable function under cellular conditions, may be a particularly useful tool for the study of HIV-1 CA.

Targeted drug delivery for primary brain tumors, particularly gliomas, is currently a promising approach to reduce patient relapse rates. The use of substitutable scaffolds, which enable the sustained release of clinically relevant doses of anticancer medications, offers the potential to decrease the toxic burden on the patient's organism while also enhancing their quality of life and overall survival. Upconversion nanoparticles (UCNPs) are being actively explored as promising agents for detection and monitoring of tumor growth, and as therapeutic agents that can provide isolated therapeutic effects and enhance standard chemotherapy. Our study is focused on the feasibility of constructing scaffolds using methacrylated hyaluronic acid with additional impregnation of UCNPs and the chemotherapeutic drug temozolomide (TMZ) for glioma treatment. The designed scaffolds have been demonstrated their efficacy as a drug and UCNPs delivery system for gliomas. Using the aggressive orthotopic glioma model in vivo, it was found that the scaffolds possess the capacity to ameliorate neurological disorders in mice. Moreover, upon intracranial co-implantation of the scaffolds and glioma cells, the constructs disintegrate into distinct segments, augmenting the release of UCNPs into the surrounding tissue and concurrently reducing postoperative damage to brain tissue. The use of TMZ in the scaffold composition contributed to restraining glioma development and the reduction of tumor invasiveness. Our findings unveil promising prospects for the application of photopolymerizable biocompatible scaffolds in the realm of neuro-oncology.

Cancer is a major disease that affects millions of people around the world every year. It affects individuals of all ages, races, and backgrounds. Since drugs used to treat cancer cannot distinguish between cancerous and healthy cells, they cause systemic toxicity along with serious side effects. Recently, controlled drug-release systems have been developed to reduce the side effects caused by anticancer drugs used for treatment. Morin is an anticancer drug with a flavonol structure. It has been extensively researched for its antioxidant, anti-inflammatory, antitumoral, and antibacterial properties, especially found in Chinese herbs and fruits, and its multiple positive effects on different diseases. In this study, a nanocomposite with magnetic properties was synthesized by coating biocompatible activated carbon obtained using the fruits of the Celtis tournefortii plant on the surface of iron oxide magnetic nanoparticles. Characterization of the synthesized activated carbon-coated iron oxide magnetic nanocomposite was confirmed by Fourier transform infrared, scanning electron microscopy, energy-dispersive X-ray spectrometry, X-ray diffraction, dynamic light scattering, zeta potential, and vibrating sample magnetometry. The cytotoxic effects of the drug-loaded magnetic nanocomposite were examined in HT-29 (colorectal), T98-G (glioblastoma) cancer cell lines, and human umbilical vein endothelial cell (HUVEC) healthy cell line. The morin loading and release behavior of the activated carbon-coated iron oxide magnetic nanocomposite were studied, and the results showed that up to 60% of the adsorbed morin was released within 4 h. In summary, activated carbon-coated iron oxide magnetic nanocomposite carriers have shown promising results for the delivery of the morin drug.

Cyclin-dependent kinase 9 (CDK9) and cytochrome P450 3A4 (CYP3A4) have emerged as promising targets in the development of anticancer drugs, presenting a consistent challenge in the quest for potent inhibitors. CDK9 inhibitors can selectively target fast-growing cancer cells by disrupting transcription elongation, which in turn hinders the production of proteins essential for cell cycle progression and survivaŚ. Understanding how CYP3A4 metabolizes specific chemotherapy drugs allows for personalized treatment plans, optimizing drug dosages according to a patient's metabolic profile. Since many cancer patients undergo combination therapies, and CYP3A4 is vital in drug metabolism, its inhibition or induction by one drug can alter the plasma levels of others, potentially leading to treatment failure or increased toxicity. Therefore, managing CYP3A4 activity is critical for effective cancer treatment. Employing a range of computational methodologies, this study systematically investigated the binding mechanisms of pyrimidine derivatives against CDK9 and CYP3A4. The field-based model demonstrated high R ² values (0.99), with Q² (0.66), demonstrating its ability to predict in silico inhibitory activity against the target of this study. The screening process followed in this work led to the discovery of powerful new inhibitor compounds. Of the 15 new compounds designed, three have a high affinity with the target (ranging from -8 to -9 kcal/mol kcal/mol) and were singled out through docking filtration for more detailed investigation. As well as, a reference compound with a substantial pIC₅₀ value of 8.4, serving as the foundation for the development of the new compounds, was included for comparative analysis. To elucidate the essential features of CDK9 and CYP3A4 inhibitor design, a comparative analysis was conducted between 3D-QSAR-generated contours and molecular docking conformations of ligands. Molecular dynamics simulations were carried out for a duration of 100 ns on selected docked complexes, specifically those involving novel compounds with CDK9 and CYP3A4 enzymes. Additionally, the binding free energy for these complexes was assessed using the MM/PBSA method, which evaluates the free energy landscape of protein-ligand interactions. The results of MM/PBSA highlighted the strength of the new compounds in enhancing interactions with the target protein, which favors the results of molecular docking and MD simulation. These insights contribute to a deeper understanding of the mechanisms underlying CDK9 and CYP3A4 inhibition, offering potential avenues for the development of innovative and effective CDK9 inhibitors.