Chemical Papers最新文献

A series of (2E)-3-[2,4-bis(2-propen-1-yloxy)phenyl]-1-phenyl]-2-propen-1-ones—chalcone derivatives with O-allyloxy groups—were synthesized in good yields and characterized by different analytical techniques. Their anticancer activity was evaluated against the A549 (lung cancer) cell line. The most active compounds of this series were the 1-(4-fluorophenyl derivative 9c (IC₅₀ = 0.48 ± 0.07 µM) and the 1-(4-octyloxy)phenyl derivative 9f (IC₅₀ = 0.04 ± 0.01 µM). Network pharmacology analysis using the SwissTarget and DisGeNet databases identified potential targets for 9c in the Non-Small Cell Lung Carcinoma (NSCLC) cell line. Protein–Protein Interaction (PPI) network analysis revealed seven hub genes: MAPK14, PTGS2, HSP90AA1, MAPK8, NOS2, SYK, and NR3C1. Gene ontology analysis highlighted diverse biological functions. KEGG pathway analysis implicated pathways in cancer and immunoregulation. Molecular docking analysis suggested a strong interaction between 9c with MAPK14 (calculated docking score of  –8.4 kcal mol^–1). Compound 9c's potent activity warrants further preclinical and clinical evaluation as a potential NSCLC therapy Based on this results, study of heterocyclic compounds with O-allyloxy groups will help to explore their impact on anticancer activity and mechanistic pathway.

A sustainable, eco-friendly, and effective adsorbent has been employed for the removal of eriochrome black T (EBT) toxic dye from the effluent. This adsorbent, derived from natural chalky limestone, underwent thorough characterization using various investigative tools, including X-ray diffraction, energy-dispersive X-ray spectroscopy, Brunauer–Emmett–Teller, field emission scanning electron microscopy, transmission electron microscopy, dynamic light scattering, zeta potential, thermogravimetric analysis (TGA), and ultraviolet–visible technique. The chalky limestone exhibited distinctive properties, achieving an efficient removal percentage and high capacity within a short timeframe. Kinetic studies were conducted to assess the reaction speed, employing both pseudo-first-order and pseudo-second-order models, yielding R² values of 0.67 and 0.62, respectively. Furthermore, thermal studies were carried out using Langmuir and Freundlich models to elucidate the interaction nature between the active sites of chalky limestone and EBT dye molecules, resulting in R² values of 0.75 and 0.91, respectively. The research findings indicated that the adsorption process achieved equilibrium in just five minutes with adsorption capacity (q_t) about 1.99 mg g⁻¹, and the chalky limestone showed the ability to be reused for up to five cycles without any decrease in removal efficiency or requiring a desorption step.

Significant concerns with corrosion might occur in terms of assurance, the natural world, and financial damage. One key piece of innovation toward preventing metallic corrosion includes the application of corrosion inhibitors. The polymer inhibitions of corrosion constitute the most promising areas for advancing of new corrosion inhibitors because they have more excellent adherence locations, higher temperature rebellion, versatility, viscosity, and superior filming capacity than smaller molecule corrosion inhibitors. The present review examines the development of natural and synthetic polymers for anti-corrosion agents. Such polymeric anti-corrosion agents work very well at inhibiting corrosion and do not need a high molecular weight. At this point, we examine the published literature on polymeric corrosion inhibitors and discuss how to improve them for use in the industry.

A molecularly imprinted polymer-based dispersive micro-solid-phase extraction method has been developed for the efficient extraction and preconcentration of histamine from tuna fish samples prior to its determination by gas chromatography–flame ionization detector. In this approach, a molecularly imprinted polymer was prepared by chemical oxidation of pyrrole using iron (III) chloride, and then, it was characterized by Fourier transform infrared spectroscopy and scanning electron microscopy and used in the extraction procedure. The method was validated using the International Council Research Protocol, and the results showed low limits of detection (0.06 mg kg⁻¹) and quantification (0.21 mg kg⁻¹), good precision (relative standard deviation = 3.2%), linearity (r² ≥ 0.9969) and acceptable extraction recovery (98%). The method was successfully done on various tuna fish samples, and histamine was determined in them.

Helicobacter pylori is a Gram-negative bacterium that infects the human gastrointestinal mucosa and is a significant human pathogen, affecting 50% of the world’s population. Multidrug Efflux Pump mepA from the MATE family of proteins acts as a potential efflux pump target in Helicobacter pylori which exports multiple drugs outside the Helicobacter pylori and consists of 417 amino acids. This study aimed to identify potential inhibitors of the multidrug efflux pump mepA in Helicobacter pylori using in-silico approaches that employed molecular docking, drug-likeness evaluation, density functional theory [DFT], molecular dynamics (MD) simulations, and free energy calculations to analyze, the interactions between phytochemicals compounds and mepA protein. The best compounds exhibiting the highest binding affinities toward mepA were selected among all the screened phytochemical compounds from the database. Overall, this research identified three promising natural compounds Hinokiflavone (− 10.9 kcal/mol), Ipomine (− 10.7 kcal/mol), and Lupinisoflavone M (− 10.5 kcal/mol) from 30 top compounds based on binding affinity score, which demonstrated remarkable binding affinities toward mepA through molecular docking, suggesting their potential to block the efflux pump and potentiate antibiotic action with the potential to inhibit the multidrug efflux pump mepA in Helicobacter pylori. Besides, we select one complex for 3 compounds for an analysis of DFT and calculate the stability of protein and protein–ligand complex by Molecular Dynamics simulation along with this we calculate the binding free energy for the complex’s protein for selected Lupinisoflavone M complex (− 98.948 kJ/mol). The study highlights the promising capacity of the selected compounds to inhibit the mepA efflux pump, potentially paving the way for developing novel therapeutic strategies against multidrug-resistant pathogens.

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Thermophysical properties have wide applications in various fields like chemical industries, mass and heat transfer processes, design and engineering calculations of industrial plants and their evaluation in liquid mixtures gives us a better understanding of intermolecular interactions taking place therein. The binary liquid mixtures under the current study comprise a range of alkanones viz. 2-Propanone, 2-Butanone, 2-Pentanone and 2-Heptanone with aromatic amines like Aniline, N-methylaniline and Pyridine at temperatures 293.15 K to 303.15 K which have multifarious industrial applications. In the present investigation, ultrasonic velocity((u)) studies have been carried out using five approaches at three temperatures. Furthermore, surface tension((sigma )), acoustical impedance((z)) and thermoacoustical parameters along with non-linearity parameters (B/A) have been evaluated. The variations in molecular interactions are well understood through interaction parameters((chi )). The obtained results indicate that the order of interactions is Pyridine < N-methylaniline  < Aniline for a specific alkanone and 2-Propanone > 2-Butanone > 2-Pentanone > 2-Heptanone for a given amine at all three temperatures. The study of thermophysical properties have been elaborated to understand the order of the interactions between various amines and alkanones.

The current study utilized DFT (density functional theory) calculations to examine the influence of Ca-doping on the optoelectronic properties of Ra_0.875Ca_0.125TiO₃ (RCT12), Ra_0.75Ca_0.25TiO₃ (RCT25), and Ra_0.625Ca_0.375TiO₃ (RCT37). We utilize the FP-LAPW + lo (full potential linearized augmented plane wave plus local orbital) method in order to solve the Kohn–Sham equations using the generalized gradient approximation (GGA). The GGA model along with Hubbard potential (GGA + U) is utilized to compute fundamental properties of the studied perovskites. The energy bandgap values for RCT12, RCT25, and RCT37 are around 1.96, 1.92 and 1.87 eV, respectively. From the obtained (varepsilon_2 (omega )) spectra, it is evident that RCT12, RCT25, and RCT37 compounds shows a substantial absorption of incoming photons in the visible and near UV region. The computed values of (n(omega )) for RCT12, RCT25, and RCT37 are 1.79, 1.77 and 1.76, respectively. The aforesaid compounds having (n(omega )) values in the range of 1.0 and 2.0 are regarded as active optical materials. The optoelectronic characteristics of RCT12, RCT25, and RCT37 suggest that they have promising potential for use in energy-related applications like solar cells.

Diabetes is a lifestyle havoc of the present epoch and patients suffer from all co-morbid situations. Diabetic burn wound patients are mostly affected due to the high rate of infection-alluring co-morbidity. Our study focused on the use of a unique combination of Chitosan/Polyethylene oxide (CS/PEO) woven into fibers by electrospinning to relieve these critical health conditions. The anti-inflammatory, antibacterial and tissue-repairing virtue of chitosan along with the broad-spectrum antibacterial effect of polyethylene oxide were highlighted for the treatment of ectopic infection and re-epithelialization of tissue. Single-dose streptozotocin-induced diabetic mice model was developed to study the applicability of CS/PEO nanofiber as dressing material on burn wounds. The average nanofiber diameter was 165  nm mimicking the extracellular matrix with a significant degree (125%) of swelling and thermal stability. Studies of optical density on the bacterial species identified from the wound suggested more than 50% antibacterial activity. Planimetric assessment, Haematoxylin & Eosin staining (HE) and Masson’s Trichrome (MT) staining suggested a remarkable 94.7% (p < 0.01) wound contraction with the increasing trend of re-epithelialization and  a reduced rate of inflammation in diabetic mice over 20 days. So, CS/PEO nanofiber can be used as an excellent alternative dressing material to heal diabetic burn wounds by limiting inflammatory infiltration and microvessels along with antibacterial efficacy.

In this work, the compound 10-[(4-cyanobenzylidene)]-anthracen-9(10H)-one (1) has been synthesized from the corresponding anthrone and 4-cyanobenzaldehyde. It has been characterized by nuclear magnetic resonance (NMR), infrared spectroscopy (IR), high-resolution mass spectroscopy (HRMS) and single-crystal X-ray diffraction (XRD) analysis. Moreover, square wave voltammetry (SWV) was performed to determine the HOMO and LUMO potential levels of the anthrone derivative 1, which indicates that sensitization of TiO₂-based electrodes is thermodynamically feasible. Therefore, this characteristic of compound 1 allowed its incorporation in a Grätzel-type solar cell. Photocurrent density measurements under UV irradiation are proportional to the light source intensity, and the operational parameters of the photoelectrochemical cell are relatively stable over time. In fact, the sensitivity of the generated photocurrent normalized by the supplied irradiance for TiO₂-1 (7.73 µA/mW) as a photoanode is higher than that of TiO₂ alone (5.14 µA/mW), indicating the improvement that 1 provides to TiO₂ with respect to UV light detection. The higher photocurrent and the improved stability due to the implementation of 1 are very promising for possible applications as a sensitizer for UV light intensity sensors in dye-sensitized solar cells (DSSC).

The current study focuses on synthesizing and characterizing the Gd and Ni co-doped Ba_1-xGd_xFe_12-yNi_yO₁₉ nanoparticles (NPs) via emulsion method. The as-fabricated NPs were characterized using X-ray diffraction (XRD) analysis , Fourier transform infrared (FTIR) analysis, Raman spectroscopy, Scanning electron microscopy (SEM), and vibrating sample magnetometer (VSM) analysis. The synthesis of single-phase Ba-hexaferrites with hexagonal geometry was successfully formed, with co-doping of Gd at tetrahedral and Ni at octahedral sites. SEM analysis revealed tubular particles with rounded spherical geometry, with an increased surface area increase in particle size from 25 to 35 nm upon doping. The magnetic investigation showed increased magnetization (45.7–70.2 emu/g) with co-doping. The doped materials showed excellent photocatalytic activities, degrading almost 90.2% of methyl green (MG) dye in 60 min of sunlight illumination in comparison with 32.26% of their counterpart. The reusability test showed excellent stability and recoverability, with only 1% loss in degradation activity after 5 runs. The results suggest that Gd- and Ni-doped Ba_1-xGd_xFe_12-yNi_yO₁₉ NPs have superior photocatalytic activities, more magnetization, an exposed surface area, and excellent reusability, making them suitable for potential applications.

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