Chemical Papers最新文献

Thrombosis poses a significant global health challenge due to its life-threatening complications. While traditional antithrombotic drugs like clopidogrel and warfarin are effective, they carry risks such as bleeding. This study uses computational techniques to explore natural compounds as safer alternatives, including ADMET analysis, molecular docking, 100-ns molecular dynamics simulations, and binding energy assessments via MM-PBSA and MM-GBSA methods. Human transglutaminase 2, an enzyme crucial to clot formation, served as the target protein. The selected 48 ligands underwent pharmacokinetic and physicochemical evaluations using SwissADME and pkCSM tools. Among these, 45 adhered to Lipinski’s rule of five, demonstrating favorable drug-like properties and promising ADMET profiles, including high intestinal absorption and blood–brain barrier penetration. Molecular docking identified robust interactions between TG2’s active site residues (TRP 241, TRP 332, and CYS 277) and two standout ligands, oleanolic acid, and ursolic acid lactone, with binding affinities of − 9 kcal/mol and − 9.4 kcal/mol, respectively, surpassing reference drugs. Extended MD simulations confirmed the stability of the ligand–protein complexes, with RMSD and RMSF analyses indicating minimal fluctuations in active site residues. MM-PBSA and MM-GBSA energy calculations revealed significant contributions from electrostatic and van der Waals interactions, supporting the observed binding stability. This study underscores the potential of oleanolic acid and ursolic acid lactone as promising antithrombotic agents. Their favorable pharmacokinetics and stable interactions with TG2 highlight their potential for developing safer, target-specific antithrombotic therapies.

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Curcumin, a phenolic compound derived from turmeric, is renowned for its antioxidant, antimicrobial, and anti-inflammatory properties, making it an ideal candidate for sustainable food packaging solutions. This review explores recent advancements in developing biodegradable and edible films incorporating curcumin. These films exhibit smart functionalities, including pH monitoring and active preservation capabilities. Studies demonstrate curcumin’s effectiveness in enhancing food quality and safety, particularly for animal-based products. Additionally, the medium's characteristics significantly influence curcumin's performance. Overall, curcumin-loaded biopolymeric films represent a promising innovation in the food packaging industry, addressing environmental concerns while maintaining food integrity.

This research work describes the synthesis and characterization of nickel phosphate (NiPO) nanostructures, which were successfully synthesized by the simple oil bath technique. X-ray diffraction, Fourier transform infrared spectroscopy and thermal gravimetric–differential thermal analysis were used to analyse the product's structure, functional groups and thermal stability. It was determined that the produced substance had a monoclinic structure. Perfectly spherical Ni₃ (PO₄)₂ nanoparticles with a diameter of around 12 nm were seen using transmission electron microscopy. Using the cyclic voltammetry method, the capacitive properties of NiPO were assessed between − 1.4 and 1.6 V in a 2 M tetrabutylammonium cation (TBA+) electrolyte. A NiPO nanocrystal at 5 mV/s has significant pseudocapacitances of around 673F/g. Additionally, the antibacterial mechanisms of NiPO nanocrystal against Escherichia coli (E. coli) were evaluated by agar well diffusion and systematically analysed by measuring the diameter of the inhibition zone. Mean diameter of inhibition zone was observed to be 2.1 ± 0.5, 5.3 ± 1.4, 9.2 ± 0.7, 12.4 ± 0.8 and 15.5 ± 0.6 for 20, 40, 60, 80 and 100 μg/mL concentration of NiPO nanocrystal. It is possible to use the inexpensive and environmentally friendly synthesis of NiPO nanomaterial as an efficient antibacterial agent.

As an example of wastewater for appropriate disposal, inexpensive, easily accessible sawdust waste was modified and then evaluated experimentally to an adsorbent to remove pollution caused by Basic Red 2 (BR2) dye. Investigations were conducted on the use of natural sawdust (NSD) and activated sawdust (ASD) to remove BR2 dye from an aqueous medium. To chemically modify the ASD, 1 M caustic soda solution (NaOH) was used. By adding novel functional groups (–ONa) to the ASD surface, the sorption efficiency of the BR2 dye was improved. This resulted in a considerable increase in surface polarity and sorption site power. Using FTIR, EDX, and (SEM) analysis, the structure and morphology of adsorbent sawdust were examined. The batch technique generated quantitative adsorption under a range of circumstances, including initial concentration, pH, temperature, and contact time. The adsorption kinetics were investigated using two kinetic models, including pseudo first order and pseudo second order, and a pseudo second-order kinetic is the best model. Two common isotherm equations (Langmuir and Freundlich) are that were used to determine the BR2 dye adsorption isotherms on adsorbents and showed a good fit with the Langmuir model more than Freundlich’s isotherm model (R² = 0.995). The thermodynamic assessment demonstrated the exothermic, spontaneous, and feasible nature of the BR2 adsorption onto NSD and ASD. The results clarified that a large percentage removal and the optimized conditions were (8 ± 0.01) solution pH, 19.28 mg/L initial dye concentration, adsorbent dose 0.1 g/40 ml of dye solution for NSD and ASD respectively, and 60 min adsorption time. 68.72% and 93.77% of dye were removed by NSD and ASD respectively at experimental optimum conditions. The removal price per gram of BR2 dye in 1000 m³ of wastewater using ASD adsorbent was found to be 0.017$ which is very low compared to another adsorbent. The BR2 removal efficiency is still above 85% and 60% after four cycles concerning ASD and NSD respectively. Additionally, NSD and ASD are easily regenerative and reusable, suggesting that this adsorbent may have significant promise for wastewater dye adsorption. It was found that ASD removed contaminants more effectively than the other.

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Several chiral phosphoramidite-selenide ligands were employed in the palladium-catalyzed asymmetric allylic etherification of 1,3-diarylpropenyl acetate. Under the optimal reaction conditions, a wide range of O-nucleophiles such as benzyl alcohol, methanol, cinnamyl alcohol and so on, were well tolerated to give the products in good yields (up to 93%) with moderate enantioselectivities (up to 85% ee).

Industrial wastewater contamination with poisonous dyes such as Methylene Blue (MB) and Congo Red (CR) causes significant environmental and health risks. Classical removal methods are frequently expensive to execute inadequate, and yield additional waste. The current research proposes a sustainable solution based on onion peel-derived activated carbon infused with magnetic nanoparticles (OMNPs), which provides great adsorption efficiency while repurposing agricultural waste. SEM analysis highlights the surface morphology, whereas XRD confirms the material's amorphous characteristics. OMNPs with a pore size of 2.193 nm have clearance rates of 96.25% for MB and 93.11% for CR dyes under optimal conditions. The Freundlich isotherm model best describes the multilayer adsorption mechanism, with high correlation coefficients (R² = 0.9945 for MB and 0.9878 for CR), while pseudo-second-order kinetics confirm chemisorption as the dominant mechanism. With overall R values of 0.993 and 0.984 obtained from experimental results, novel insights from artificial neural network (ANN) simulations proved to be reliable in predicting adsorption behavior. This innovative composite material delivers high removal rates and offers a scalable and reusability of OMNPs for wastewater treatment, showcasing its potential for industrial implementation.

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This study introduces nicotinic hydroxamic acid (NHA) as a highly effective corrosion inhibitor in 1 M HCl, commonly used in acid pickling and cleaning processes for mild steel. NHA’s inhibitory properties were explored via electrochemical, surface morphology, and quantum chemical methods. The molecule’s carbonyl and hydroxyl groups form stable five-membered chelate complexes with metal cations. Density functional theory (DFT) with 6–31G (d, p) basis sets analyzed NHA inhibition theoretically. Corrosion prevention on steel in 1 M HCl was assessed using electrochemical methods like potentiodynamic polarization measurements (PDP) and electrochemical impedance spectroscopy (EIS). At 200 ppm, NHA exhibited a remarkable 92.75% inhibition efficiency. Its superior anti-corrosive properties stem from multiple double bonds and numerous oxygen atoms in the carbonyl and hydroxyl groups. This research establishes NHA as a potent corrosion inhibitor and elucidates its inhibitory mechanisms through combined experimental and theoretical analyses.

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This study investigated the effect of n-butanol (BE) and ethylacetate (EAE) extracts from the Bupleurum montanum to prevent carbon steel (CS) corrosion in 1.0 M HCl using gravimetric analysis, EIS and PDP methods, theoretical modeling, and surface characterization research. The inhibitory effect was directly proportional to extract concentration and inversely related to temperature. Both BE and EAE displayed optimal inhibitory efficacy at specific concentrations. At a 1000 ppm concentration, BE obtained a peak inhibition level of 87.12%, while EAE displayed an optimal inhibition of 83.32% at 900 ppm, both under a temperature of 283 K. The study evaluated the influence of temperature variations on corrosion rates, specifically within the temperature range of 283–323 K. Each test needed five (5) hours of immersion. The extracts were physisorbed on steel surfaces and obeyed Freundlich’s model. In order to comprehend the inhibitory mechanism, the calculations were performed to determine the energy of activation (Ea) and significant thermodynamic properties that explain the process’s kinetics and thermodynamics. The parameters imply a significant interaction involving the chemical inhibitor and the metal surface, which needs physical adsorption. In acidic conditions, both EAE and BE demonstrated significant corrosion inhibition, acting as mixed-type inhibitors with efficiency levels reaching 81.29–85.60% (EIS) and 84.96–85.73% (polarization) at varying concentrations. SEM analysis revealed that Bupleurum montanum extract components, when adsorbed onto the metal surface, created a smoother surface with less damage. Furthermore, the theoretical results backed up the idea that the inhibitor binds to the steel surface at specific reactive locations. In an acidic condition, this study successfully identified Bupleurum montanum extract (BME) as a good and green corrosion inhibitor for CS.

π-Hole interactions of group III-VIII fourth- and fifth-row elements-bearing molecules in the trigonal planar geometry with NCH Lewis base were comparatively investigated in the fashion of dimeric and trimeric forms. On this basis, the TrF₃/TF₂O/ZO₂F/YO₃/XO₂N/AeN₂O∙∙∙NCH and ∙∙∙(NCH)₂ complexes were utilized and subjected to a wide variety of ab initio computations. Basically, the electrostatic potential findings announced that all studied molecules had observable π-holes with variable sizes, which generally elevated according to the atomic size of the central atom (i.e., π-hole donor). From the energetic outcomes, all the studied complexes had significant interaction energy with values ranging from − 6.84 to − 35.49 kcal/mol, where more negative values were noticed for the trimeric complexes than the dimeric counterparts. Among the investigated complexes, the most favorable interaction energies were dedicated to the triel-bearing complexes. Quantum theory of atoms in molecules analysis assured the partial covalent nature for the majority of the investigated interactions. The calculated electronic parameters and global indices of reactivity confirmed the occurrence of π-hole interactions within the studied complexes. These annotations could be a cornerstone for upcoming crystal engineering and supramolecular chemistry experiments.

This study investigates the anticancer potential of a novel ligand, 3-(2-mercapyo-phenylimino)-1,3-dihydro-indol-2-one, along with its metal ions, iron (Fe) and lanthanum (La), against “MDA-MB-231” breast adenocarcinoma cells in both in vitro and in vivo settings using a model of Ehrlich carcinoma in mice. In vitro cytotoxicity assays on MDA-MB-231 cells and in vivo Ehrlich carcinoma BALB/c mice model were used to assess anticancer efficacy and mechanisms. In vitro, we conducted cell viability assays to assess the cytotoxic effects of the ligand and its metal ions on MDA-MB-231 cells. Metal complexes showed potent cytotoxicity (IC50: Fe 5.745 μM, La 6.1705 μM) compared to the ligand (10 μM). Flow cytometry revealed apoptosis as the primary cell death mechanism. In vivo studies demonstrated significant tumor growth reduction, with metal complexes exhibiting superior efficacy. Biomarker analysis showed regulation of apoptosis (Caspase-3 and Caspase-9) and inflammatory (STAT3, TNF-α) pathways. Our results suggest that the novel 3-(2-mercapyo-phenylimino)-1,3-dihydro-indol-2-one-based ligand and its metal complexes, specifically iron (Fe (III)) and lanthanum (La (III)), hold promise as potential anticancer agents against breast adenocarcinoma cells in vitro and in vivo. Furthermore, the enhanced effectiveness of the metal complexes may be attributed to their regulation of apoptosis and inflammation-related biomarkers.