Chemical Papers最新文献

Greener synthetic approaches have become more significant in organic synthesis over the past decade. Green synthesis is widely accepted by organic and medicinal chemists to construct sustainable organic molecular frameworks. Due to their unusual properties, ionic liquids have received considerable attention to researchers. Quinolines are privileged scaffolds for identifying lead structures like linomide, ciprofloxacin, and hydroxychloroquine, which have considerable medicinal potential. Quinoline and its scaffolds are used in many scientific fields to create useful molecular architectures. Previous reports show that ionic liquids act as solvents, and catalysts are essential for nature-friendly quinoline derivative development. There is no systematic analysis of ionic liquids-assisted quinoline synthesis despite its advances and potential. This is the first comprehensive review that depicts the dual role of ionic liquids in creating more interesting quinoline derivatives.

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This study presents a novel approach to drug discovery by integrating machine learning algorithms with molecular modeling techniques. Specifically, it focuses on quantitative structure property relationship (QSPR) analysis enhanced by eccentricity-based topological indices derived from molecular structures. The physicochemical properties of antidepressant drugs are predicted using a combination of linear regression, random forest, and XGBoost models. This interdisciplinary framework leverages the strengths of machine learning, computational chemistry, and topological analysis to accelerate and refine the drug design process. The integration of these methodologies not only reduces the time required to identify effective compounds, but also provides deeper insights into drug activity and optimization. The results indicate that this hybrid approach holds significant promise for advancing rational drug design and supporting the development of personalized therapeutic strategies within the pharmaceutical industry.

The flamboyant seed’s activated carbon (FSAC) was carefully studied as a promising adsorbent for removing 4-nitroaniline (4-NA) from an aqueous solution. The comparison between classical methods and response surface methodology (RSM) on operating conditions, including initial 4-NA concentration, pH level, adsorbent dose, and adsorption time, was conducted with great care and attention to detail. In the classical approach, the four operating parameters affected the adsorption capacity of FSAC, which increased with higher initial 4-NA concentrations and longer contact times. Adsorption was enhanced at low pH levels, with equilibrium reached at 120 min. In RSM, the amount of 4-NA adsorbed increased as concentrations rose, pH decreased, and adsorbent dosage was reduced. The quadratic model successfully described the relationship between adsorption and the operating parameters (R² = 0.929). The optimal adsorption capacity of 40.4 mg/g was achieved at 300 mg/L 4-NA concentration, pH 2, 0.1 g of adsorbent, and an adsorption time of 362.5 min. The Freundlich isotherm and pseudo-second-order kinetic models best explain the adsorption process, confirming the thoroughness and reliability of this research.

Polychlorinated dibenzo-p-dioxins and dibenzofurans are highly toxic pollutants that persist in the environment, bioaccumulate, and pose serious risks to human health and ecosystems. Their widespread presence, linked to cancer, endocrine disruption, and immune system impairment, required the knowledge of their long-term effects and mitigation approaches, which has led to the investigation of their toxicities. This review provides an overview of research progress, challenges, state-of-the-art control technologies, and future perspectives in the field of toxicology. Toxicological studies emerged from Asia, Europe, and North America, with most studies from the USA. Epidemiological studies have linked exposure to PCDD/Fs with adverse health outcomes, such as cancer, developmental abnormalities, and immune system disorders. Various techniques have been developed among others to remediate PCDD/Fs, including electrokinetic treatment, thermal desorption, vitrification, and supercritical water for soil and sediment. Biological methods are frequently preferred because they are more economical and environmentally advantageous. Eliminating persistent organic pollutants pollution sources for soils as well as controlling, securing, and remediating polluted sites and reservoirs are urgently needed measures to limit exposure and ensure food safety. In terms of control technologies, significant progress has been made in the development of state-of-the-art approaches for mitigating PCDD/F contamination. The development of cheaper and faster analytical methods to accurately measure these compounds in environmental and biological matrices is encouraged.

The glucagon-like peptide-1 receptor (GLP-1R), a class B G protein-coupled receptor (GPCR), plays an essential role in regulating blood sugar and is a validated target for treating type 2 diabetes mellitus (T2DM) and obesity. The importance of negative allosteric modulators (NAMs) of GLP-1R—especially those derived from natural compounds—is an emerging and relatively underexplored area in pharmacology. This study aims to identify new natural product-derived GLP-1R NAMs through an integrated computational approach. Molecular docking was conducted on 100 natural compounds, including phenolics, flavonoids, alkaloids, anthraquinones, and terpenoids, targeting the allosteric site of GLP-1R. The top candidates with favorable docking scores were further examined with 200 ns molecular dynamics (MD) simulations to assess their binding stability. MM-GBSA calculations estimated the binding free energy of the receptor–ligand complexes. Two natural compounds, strictinin and verbascoside, demonstrated stable binding modes with Glide XP docking scores of − 8.41 and − 8.17 kcal/mol, respectively, along with the corresponding MM-GBSA binding energies of − 65.8 ± 4.2 and − 61.3 ± 5.7 kcal/mol. These results are comparable to the reference NAM, PF-06372222, which had Glide XP docking and MM-GBSA binding energy scores of –6.68 and –58.9 ± 6.1 kcal/mol, respectively. By highlighting the potential of bioactive plant metabolites to allosterically modulate GLP-1R function, these findings suggest their promise as scaffolds for developing new GLP-1R-targeted therapies.

Crystals throughout the years reported in the literature are high in quality and have shown good results experimentally when compared with other nanomaterials. But practically there are minimal defects, impurities and inhomogeneities by nature due to their physical or chemical conditions which can be observed and measured by their properties. Most of the physical properties are sensitive to deviation from ideality. Hence, theoretical outsourcing is mandatory in addition to their experimental characteristic properties. The essential component of defective crystal can be described, confronted and explained by their mechanism of growth, composition of crystallographic structure and properties along their molecular bonding insight, respectively. The peer-grown crystals of lithium 4-methyl-3-nitrobenzoate dihydrate are subjected to standard conventional characterization procedures followed by their theoretical evaluations on the elementary electrochemical parameters using solid-state analyses and electron transport-dependent dielectric functions which were carried out at different temperatures to prove the anisotropic nature of the grown crystals, the photoabsorption characteristics using electro-optic measurements that reveal its absorption coefficient along with the refractive index and extinction coefficient, thermal characteristics using kinetic parameters from thermogravimetric data revealing the activation energy, enthalpy and Gibb’s free energy of the grown crystal. Moreover, the dc conductivity of the material was also calculated from the Nyquist’s plot by impedance analysis for material’s suitability for the photonic applications and the fracture mechanic from hardness analysis to showcase the mechanical stability of the grown crystal.

This review outlines a strategic method for immobilizing DABCO-based ionic liquids (ILs) on various solid supports to facilitate multi-component reactions (MCRs). DABCO (1,4-diazabicyclo[2.2.2]octane) is a rigid, nitrogen-rich bicyclic amine that has been functionalized to create a series of task-specific ILs. The immobilization of these ILs combines the advantages of traditional ILs with the practical benefits of heterogeneous catalysis. Attaching DABCO-based ILs to solid supports enhances their recovery and reusability while maintaining consistent catalytic activity. Various studies have evaluated their performance across different MCRs, demonstrating high yields, short reaction times, and mild conditions. Spectroscopic and analytical techniques have confirmed the structural integrity and stability of these catalysts. These catalysts function as both base and acid catalysts, facilitating substrate activation and improving reaction kinetics. Recycling studies showed minimal activity loss over multiple cycles, emphasizing their sustainability. The heterogeneous nature of the catalysts allows their easy separation from the reaction mixture, aligning with green chemistry principles. This review presents a versatile and eco-friendly platform for developing recyclable DABCO-based heterogeneous catalysts suitable for a broad range of organic transformations.

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Benzocoumarins, a π-extended subclass of coumarins, have garnered growing interest due to their unique structural architecture and remarkable spectrum of biological activities. These fused aromatic heterocycles, also known as benzochromenones, feature a benzene ring fused at various positions of the coumarin scaffold, enhancing their π-conjugation and expanding their pharmacological potential. Naturally occurring and synthetically accessible, benzocoumarins have been isolated from diverse biological sources including fungi, lichens, and higher plants. They exhibit a broad array of pharmacological properties, such as anticancer, antioxidant, antidiabetic, antimicrobial, antidyslipidemic, and immunomodulatory effects. These bioactivities are often closely linked to their substitution patterns and ring fusion positions. The synthesis of benzocoumarins has evolved significantly, employing classical methods such as Pechmann and Knoevenagel condensations, as well as modern approaches including metal-catalyzed cyclization, ring-closing metathesis, and one-pot multi-step reactions. Recent advances have focused on eco-friendly and high-yielding protocols, highlighting the importance of green chemistry in heterocyclic synthesis. This review presents a detailed classification of benzocoumarins based on their fusion patterns—namely benzo[c]-, benzo[f]-, benzo[g]-, and benzo[h]coumarins—along with an extensive overview of their synthetic routes and structure–activity relationships. Furthermore, it sheds light on their therapeutic potential as drug leads in oncology, metabolic disorders, infectious diseases, and inflammation. By consolidating the current state of knowledge, this work underscores the relevance of benzocoumarins as promising scaffolds in medicinal chemistry and encourages further exploration into their design, synthesis, and pharmacological evaluation.

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Today, due to limited energy resources and environmental concerns, the use of clean energy is getting more important case. Coal is one of the most important fossil fuels used for early years. However, the gas emissions such as sulphur during its conventional use are extremely harmful for environment and human health. Especially high-sulphur content coals produced more SO₃ and SO₂ gases. With the scope of clean energy technologies, the present study aimed to determine the optimum conditions for desulphurization process of Gediz lignite which has high sulphur content (7.24%) with the approach of response surface methodology (RSM). Characterizations of coal structure were performed using X-ray diffraction and Fourier transform infrared spectroscopy before and after treatment. The input variables of optimization are selected to maximize pyritic, total, and organic sulphur and minimize the ash content. Totally, 37 experiments were performed to apply RSM optimization and analysis of variance tests. Maximum rate of pyritic sulphur removal is 100%, total sulphur removal 71.6%, organic sulphur removal 17.03%, and ash removal 13.92% estimated according to RSM optimization results. The results also show that time was found most effective parameter for pyritic and organic sulphur removal. For removal of total sulphur, temperature was the most effective parameter compared to the other selected independent parameters of sulphur removal process.

Nickel metal matrix composites (NMCs) are advanced materials that integrate nickel with various reinforcements to enhance mechanical strength, thermal stability, and corrosion resistance. This review explores key synthesis techniques, including powder metallurgy, electrodeposition, and additive manufacturing, and their impact on composite performance. The incorporation of nanomaterials such as graphene, carbon nanotubes, and ceramic nanoparticles significantly improves wear resistance, mechanical strength, and thermal stability. Additionally, surface modifications through coatings, such as thermal spraying, electroless plating, and nano-coatings which further enhance functional properties for industrial applications. NMCs find extensive use in aerospace, automotive, biomedical, and energy sectors due to their superior durability and strength-to-weight ratio. Sustainability considerations, including recyclability and eco-friendly processing techniques, are also discussed. Furthermore, artificial intelligence is emerging as a powerful tool for accelerating material innovation by optimizing NMC design, process control, and property prediction. This paper provides a comprehensive review of NMCs, offering insights into their current advancements and potential future directions in intelligent material design and composite manufacturing.