جستجوی مقالات مرتبط با کلیدواژه « x » در نشریات گروه « شیمی »

Detachment of lining components on acrylic dentures is common. Therefore, Improving the adhesion between the lining and the acrylic denture is crucial. The piranha solution was used to treat acrylic to enhance bonding strength. This study assessed the influence of the piranha solution (combination of hydrogen peroxide H2O2 and sulfuric acid H2SO4) on enhancing the adhesive strength of acrylic resin and silicone-based denture soft liners. Eighty poly-methylmethacrylate (PMMA) samples were fabricated for surface roughness (n=20), shear bond strength (n=20 pairs), wettability (n=20), and hardness test (n=20). The samples were randomly categorized into Group W (without treatment) and Group P (with piranha solution treatment). A silicone soft lining followed. Profilometers, universal testing equipment, optical contact angle, and shore D Durometer equipment were used to analyze surface roughness, shear bond strength, wettability, and hardness samples, respectively, followed by research on failure mechanisms. A T-test was used to analyze the data. Significant variation was observed in group P (surface roughness, shear bond strength, and wettability) values (P ≤ 0.05). The Piranha solution treatment group (Group P) showed a higher surface roughness, shear bond strength, and wettability than the control group (Group W) and non-significant variation in hardness values between the two groups. The findings of this study indicate that using the piranha solution can be a very successful approach for enhancing the surface properties of PMMA, hence augmenting the bonding capability of a silicone soft liner.

Chitosan, which is obtained from chitin, is a positively charged polysaccharide that possesses distinctive characteristics like bioactivity, antibacterial capabilities, biocompatibility, and compatibility with other substances. Green mussel shells waste has the potential to be used as a raw material for the manufacturing of chitosan. By employing this waste, we can effectively tackle pollution problems and make a valuable contribution to endodontic therapy. Nanoparticles possess superior physiochemical characteristics at the nanoscale, rendering them a highly potential substitute for bulk materials. The objective of this work is to demonstrate the production of chitosan from green mussel shell waste using the ionic gelation process. The purpose is to explore its potential as a material for endodontic treatment, serving as an alternative to currently available materials. Research findings indicate that the degree of de-acetylation of nanochitosan derived from green mussel shells is 82.9%, while the particle size measures is 12.4 nm. In conclusion, nanochitosan has been successfully produced from green mussel shells, and it holds potential for applications in the medical field.

In this study, synthesis of novel Mannich bases, Schiff bases, and heterocyclic compounds starting from quinoline-2-carboxylic acid has been achieved and their antimicrobial activities were studied. The first step involved the synthesis of compound E1 from reaction of 2-quinolinyl chloride with hydrazine. In the second step, compound E2 was prepared from the reaction of E1 with CS2 in an alkaline medium. The third step included the preparation of compounds E3-E7 from the reaction of E2 with different amines. In the fourth step, compound E8 was synthesized from the reaction of compound E2 with ethyl-2-chloroacetate in the presence of potassium carbonate. In the fifth step, compound E9 was prepared from the reaction of compound E8 with hydrazine in absolute ethanol. In the sixth step, compounds E10-E12 were prepared from a condensing reaction between compound E9 and different aromatic aldehydes. In the seventh step, compounds E13-E18 were prepared, respectively, from the reaction of thioglycolic acid and sodium azide with compounds E10-E12. Finally, the prepared compounds were characterized by FT-IR and 1H-NMR spectroscopy, and their antimicrobial activities were studied.

The detection of Hesperidin (HSP) and Naringenin (NAR) in dietary supplements and human urine samples is recommended using a reversed flow-injection analysis (rFIA) technology that is quick, accurate, and highly responsive. Using 3-methyl-2-benzothiazolinone Hydrazone Hydrochloride (MBTH) in the presence of sodium periodate as an oxidizing agent, the suggested approach uses oxidative coupling procedures. With a peak absorbance for HSP at 507 nm and for NAR at 495 nm, a red complex is the resultant product. An extensive analysis of the physical and chemical elements influencing the reaction has been conducted. Between 2 and 150 µg/mL, the calibration curve showed a steady and proportionate relationship. It was found that the detection limits for NAR and HSP were 0.911 µg/mL and 0.856 µg/mL, respectively. For HSP and NAR, the relative standard deviation (RSD) was found to be 0.79% and 0.64%, respectively. Drug quantitation was effectively accomplished using the recommended methods.

Synthesis of new imidazol-5-one azo compounds 5-((E)-benzylidene)-3-(4'-((Z)-phenyldiazenyl)-[1, 1'-biphenyl]-4-yl)-2-vinyl-3, 5-dihydro-4H-imidazol-4-one and its derivatives has been studied in this work. The reaction of an α, β-unsaturated carboxylic acid with thionyl chloride as starting materials led to (E)-4-benzylidene-2-vinyloxazol-5(4H)-one (compound A3) after two steps which was treated with benzidine, and then aromatic compounds in the presence of sodium nitrite and hydrogen chloride at low temperature due to compounds A5-A7 via a coupling reaction. The synthesized compounds were characterized by FT-IR, 1H-NMR, and 13C-NMR spectroscopy. The studies of antibacterial and antioxidant activities indicate that some of these molecules to be developed as a potential antibacterial and antioxidant agents.

Dual orexin receptor antagonists such as suvorexant, lemborexant, and daridorexant are the effective solutions for treating insomnia without inducing any dependency. In this study, we identified newer generation dual orexin receptor antagonist using receptor based pharmcophore modeling, virtual screening, molecular docking, MEP, FMO, and ADMET analyses. Two receptors such as 6TOT and 4S0V associated with human orexin1 and 2 were considered, respectively. Virtual screening process was performed using the pharmacophoric features of lemborexant and suvorexant using the Zinc database. Virtual screening helps to repurpose already established molecules in a Polypharmacological approach and also it reduces the burden of synthesis. Virtually screened molecules were docked to the active pocket of both receptors, and comparative analyses were performed. Once the reproducibility of binding energy scores and binding modes were validated, the top hit molecules with potential inhibitions against orexin 1 and 2 receptor were selected for further evaluations. MEP and FMO analyses of the best docked molecules were calculated by B3LYP functional and 6–311 G(d,p) levels using GAMESS software. Finally, ADMET analyses were also performed. ZINC84587472 and ZINC63746558 were the best docked molecules against orexin-1 and 2 receptors, respectively. Here, ZINC84587472 showed the highest levels of electronegativity and electrophilicity, respectively. ZINC84587472 was observed as the most reactive molecules. Computational studies confirmed that ZINC84587472 and ZINC63746558 molecules showed good orexin-1 and orexin-2 antagonists with good receptor binding and electronic properties.

Photo catalytic degradation of Direct yellow 50 dye DY from aqueous solution utilizing ZnO/ MWCNTs nanocomposite under Irradiation of Solar Light was studied in the research. First, ZnO/MWCNTs nanocomposite was synthesis via hydrothermal method. he integration of MWCNTs into ZnO NPs structure resulted in increased roughness and porosity, thus improve active sites onto nanocomposite, which can enhancement of effective surface area, Characterized via different techniques, like FESEM, TEM, and BET. Response surface methodology (RSM) approach were using in this study. Several factors such as Nano catalyst quantity, concentration of DY dye, was best Optimal conditions to examine the best degradation capacity for DY dye with solar light source. In with light, best degradation capacity was observed at 0.3 g of ZnO/ MWCNTs nanocomposite for concentration 30 mg/L at 25 °C with 1h Irradiation time. Photo catalytic degradation complete after that 60 minutes of solar light irradiation, percent 93.56 % degradation efficiency of DY dye was obtained, Thus, appear capability of nanocomposite to removal of on DY dye from wastewater. As a result, successfully syntheses a new form of ZnO nanoparticles embedded with MWCNTs. ZnO/MWCNTs, which may be utilized photocatalytic degradable of DY dye. According degradation results, DY dye might be effectively degradation from aqueous solutions utilizing ZnO/ MWCNTs nanocomposite.

Synthesis of new Schiff base ligand [(Z)-4-(((1H-1,2,4-triazol-3-yl)imino)methyl)-2-methoxyphenyl dihydrogen borate] (L) by reaction of boron derivative of vanillin ( 4-formyl-2-methoxyphenyl dihydrogen borate) with 3-amino-1,2,4-triazole was carried on in a 1:1 mole ratio. In addition, the complexes of metal Co(II), Ni(II), and Cu(II) were characterized. Each compound was characterized using spectroscopic techniques such as FT-IR, 1H-NMR, and UV-Vis spectrometry. Furthermore, the following analytical techniques were employed: thermal analysis (TG), atomic absorption spectroscopy (AAS), elemental microanalysis (C.H.N), measurements of the melting point, chloride analysis, magnetic sensitivity testing, and molecular conductivity tests. All of the complexes exhibited non-electrolytic behavior and their indicated geometrical shapes were octahedral. All compounds exhibited paramagnetic magnetic characteristics. The synthesized compounds possessed a good efficiency as antimicrobial activity (anti-bacterial and anti-fungal) against Escherichia coli (Gram-negative), Staphylococcus aureus (Gram-positive), and Candida albicans. The synthesized compounds were assessed as an in vitro anti-cancer agent against human thyroid carcinoma (FTCI33), the result showed that the copper complex was more effective compared to ligand and its other complexes.

Melted thiocarbohydrazide was used to create the 1,2,4-triazole ring derivatives along with some substituted benzoic acids. Afterwards, coupling with various aromatic amines yields 1,2,4-triazole 4-azo derivatives. These derivatives were treated with dry acetonitrile, pyridine, and polyacryloyl chloride to yield polymers of 4-azo-3,5-substituted-1,2,4-triazole. Certain polymers, like compounds (9, 12, 14, and 15) showed promising results in antibacterial and anticorrosion studies. Physical characteristics of all synthesized compounds and polymers—FT-IR and 1H-NMR for some of them—were used to identify them, and then the compounds' and polymers' antibacterial and anticorrosion.

In this work, a new magnetic nanocatalyst NiFe2O4@Tris has been introduced to prepare tetrahydrodipyrazolopyridine derivat. This nanocatalyst was synthesized in several steps and was identified using various techniques such as FT-IR, SEM, EDX, TGA, XRD, and VSM. Using this magnetic nanocatalyst, tetrahydrodipyrazolopyridine derivatives were synthesized under optimal conditions in water solvent and room temperature with high efficiency and short reaction time. The advantages of this catalyst can be mentioned in its simple preparation, easy separation, and reusability.

Novel metal nanocomplexes of Titanium (III), Vanadium (III) and Chromium (III) were prepared from ligands derived from 2-aminothiazole and 6-aminopenicillin acid in a neutral medium pH= 7. The ligand was characterized using FTIR, 1HNMR, 13CNMR and UV-visible spectroscopy. The complexes were described using FTIR, UV-visible spectroscopy, magnetic susceptibility, molar conductivity, X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM).and atomic absorption spectrometry. In addition to studying some of the physical properties of the prepared compounds, the results showed that the functional groups are (-N=N-N-). The functional group of carbonyl (C=O) of β-lactam acts as a bond in a molar ratio with the metal of (1:2) M:L to give octahedral complexes with sp3d2 hybridization. Two different types of bacteria were used to test the ligand and complexes' antibacterial properties Excellent inhibitory effect against bacteria (Escherichia coli and Staphylococcus aureus). was found for the ligand and its complexes.

Ag/PEG/PVA nanocomposites were synthesized using the electrochemical method, in which silver nanoparticles (AgNPs) were incorporated into PEG/PVAmatrices at different time intervals (0, 4, 7, 10, and 13 minutes). Analysis using transmission electron microscopy (TEM) and X-ray diffraction analysis (XRD) absorbance measurements confirmed the bonding of AgNPs to the PEG/PVAmatrix that shows the fact that longer growth times provide more opportunities for silver nanoparticles to aggregate. In addition, the analysis using X-ray diffraction showed that the AgNPs had a structure with face-centered cubic structure. In the last part of this study, synthesized nanocomposites showed strong antibacterial properties against E.coli and Staphylococcus aureus, with a large inhibition zone of 68 mm.

The studied solid-state reaction method was synthesized and characterized by Pb (8-x) Na2Lax (PO4)6Clx compounds with x ranging between 0.0 and 2.0. The synthesis process involved calcination at 830 °C for 60 hours. XRD (X-ray diffraction) analysis performed using a Bruker D8 Advance Difractometer with Cu Kα radiation showed that the apatite-type structure was preserved in all compositions. At the same time, peak position shifts indicated the substitution of La³⁺ ions and expansion of the unit cell. Energy dispersive spectroscopy (EDS) performed using a JEOL JSM-7800F FESEM with INCA PentaFETx3 (Oxford Instruments, England) showed semi-quantitative results that closely match theoretical values. In addition, high-quality morphological structures were obtained. OriginPro 2023 software was used to process the data for this investigation, while phase identification was performed using Match! version 3.12 software with PDF-2 and PDF-4 databases. These data indicate the great potential of the investigated materials for catalytic and electrochemical applications and expand the understanding of the effects of La substitution in apatite-type structures.

Employing computer-aided drug design techniques, the physicochemical, biological, and pharmacokinetic properties of several derivatives of methyl α-D-mannopyranoside were explored. Geometrical optimization was conducted using density functional theory (DFT) with a 3-21G basis set, yielding crucial insights into the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). From these data, softness, electron affinity, ionization potential, electronegativity, hardness, electrophilicity, and chemical potential were derived. Notably, compound 1 (mannopyranoside) exhibited the widest energy gap (0.27439 eV), while compound 4 (lauryl derivatives) displayed the narrowest energy gap (0.01924 eV). Furthermore, comprehensive studies encompassing geometrical, thermodynamic, molecular orbital, and electrostatic potential analyses were conducted to elucidate the physical and chemical behavior of the compounds. Molecular docking against the Smallpox virus (PDB 3IGC) proteins enabled the investigation of binding affinity, mode, and interactions with the receptor. ADMET prediction was employed to compare the absorption, distribution, metabolism, and toxicity of the compounds, revealing that compound 6 (a palmitoyl derivative) has the highest free energy and internal energy. A 100 ns molecular dynamics (MD) simulation was used to observe the complex structure formed by the 3IGC protein under in silico physiological conditions to determine its stability over time. It showed a stable conformation and binding pattern in a stimulating mannopyranoside derivative environment. Overall, this study provides valuable insights into the biochemical impact of these compounds on the environment and the human body, offering significant implications for future research endeavors. These findings suggest promising prospects for the development of effective antiviral agents targeting smallpox.

This study investigates water treatment for drinking water production using an integrated system combining the internal loop airlift technique and electrocoagulation. Synthetic solutions with defined turbidities were prepared for experimentation. The airlift reactor comprises two compartments, the Riser and the Downcamer, with aluminum electrodes powered by a variable-potential DC generator. Energizing the electrodes releases Al3+ at the anode and OH- and hydrogen at the cathode, facilitating the electrocoagulation-flotation process. Qualitative analysis indicates an increase in floating foam with treatment time and electrolyte conductivity. The system's performance was evaluated by monitoring parameters such as turbidity, pH, conductivity, and oxidizability, demonstrating a significant reduction in suspended and organic matter. Treatment with NaCl and CaCl2 electrolytes resulted in removal efficiencies of 94% and 88% for turbidity, and 58.92% and 75% for organic matter, respectively. These results were confirmed by analyzing the IR spectra of the sludge post-treatment. This integrated approach shows promise for effective surface water treatment, offering potential for practical application in drinking water production systems.

This exploration chiefly examines the equilibrium solubility and the dissolution thermodynamics of glycine in aqueous solutions containing ammonium chloride and ammonium sulphate. The solubilities were examined from 288.15 K to 308.15 K temperatures engaging analytical gravimetric method. Salting-in or salting-out effects serves as principal factors for the disparity of solubilities in the electrolytic medium. The obtained solubilities were employed to estimate the thermochemical features of the investigational mixtures. Afterwards, calculations of the free energies, associated with solvation and various thermochemical properties within the aqueous electrolytic environment were also done. Also, this study explicated various non-covalent interactions including the solubility and stability of amino acid, by considering short-range interactions such as solute–solvent, solvent–solvent, and acid–base interactions. The present work reveals that the physical properties of aforementioned electrolytes and the size of the glycine are the main factors for the variation of thermochemical properties. The study provides detail about the molecular interactions and energetics that govern the solubility behaviour of amino acids in diverse environments.

SiO2 is considered a promising candidate for future high-power energy Li-ion batteries thanks to its affordability and accessibility, low discharge potential (0.7 V vs. Li+/Li), and high specific capacity of 1965 mAh g-1. Rice husk naturally contains SiO2 in the form of nanoparticles, making it a reasonably priced anode material with a high silica content. In this study, amorphous and porous SiO2/C anode materials are successfully synthesized by calcinating rice husk with NaOH, an activating agent. The prepared anode materials exhibited a surface area of 210 m2 g-1 with pore sizes ranging from 50 to 100 nm. In addition, SiO2 particles were coated by a 3-5 nm carbon layer to depress volume expansion and thus enhance cycling performance. The SiO2/C anode provided a capacity of 1625.3 mAh g-1 in the 1st cycle and maintained around 645 mAh g-1 in the following 50 cycles. The optimal negative/positive capacity ratios were determined in coin cells and the high-capacity pouch cells (4x6 cm2, 40 mAh) were further assembled to demonstrate a potential application of SiO2/C in high-power Li-ion batteries.

This paper analyzes the computational aspects of a planar non-fullerene acceptor, specifically indenoindene (IDTIC-4F), in the context of organic solar cell production. The B3LYP/6-31G(d,p) and TD-B3LYP/6-31G(d,p) methods are identified for predicting optoelectronic properties, with calculations comparing HOMO and LUMO energies, Egap, λmax to experimental results. Illustrative techniques, including TDM, RDG, ELF analysis, and hole/electron isosurface, depict electronic excitation processes and electron-hole positioning. The study evaluates IDTIC-4F as an electron donor alongside fullerenes and their derivatives, revealing varied Voc values (0.754 to 1.254 V). Emphasizing IDTIC-4F's substantial potential, the research suggests its promising viability as an electron donor for solar cell integration

This paper describes a comparative study concerning the molecule 1-methyl-2-[(E)-2-(4-methylphenyl) ethenyl]-4-nitro-1H-imidazole (EMENI). The study involved experimental analysis using high-resolution X-ray diffraction and DFT calculations using the B3LYP functional, along with the 6–311G(d,p) basis set. An accurate depiction of the molecular electron charge density distribution in the compound was achieved using Hansen and Coppens' multipolar model. The study also involved a topological analysis of the total electron density and the location of critical points of the bond, which helps in evaluating the molecular reactivity. Additionally, Hirshfeld surface (HS) and reduced density gradient (RDG) analyses were conducted to explore the specific intermolecular interactions responsible for the stiffness of the molecular arrangement in the compound's packaging. The analyses revealed that H...H interactions significantly influenced the intermolecular contacts, comprising 34.3% of the total interactions as indicated by the 2D fingerprint plots. Furthermore, the study included an exploration of charge transfer and establishment of the electronic characteristics of EMENI through Frontier molecular orbitals (FMO) analysis and HOMO-LUMO energies. Finally, the current study involved an in-silico investigation using molecular docking to evaluate the biological activity of the compound studied. This investigation showed that the title compound exhibits exceptional antiprotozoal activity against Trichomonas

The present study aims to identify effective bioactive compounds from Caralluma europaea as potential inhibitors of EGFR. Five Caralluma europaea compounds previously evaluated for their ability to inhibit cell proliferation were tested against EGFR and compared to the industry standard inhibitor Erlotinib. In this instance, these derivatives were focused on docking studies, which discovered the specific interactions of the identified phytocompounds with EGFR. Three phytocompounds (Hesperetin, Quercetin, and Myricetin) were shown to have the highest total scores and the best energies (lowest energy level) among compounds coming from the contribution of several interactions with EGFR. These three phytochemical compounds may have a greater inhibitory potential for the EGFR than the reference control, Erlotinib. Thus, Hesperetin was able to dock deeply within the EGFR binding region, resulting in a favorable binding interaction as well as improved total scores and docking energies, which were crucial in stabilizing the docking complex conformation. The results showed that Hesperetin had an excellent ADMET profile. The current findings forecast that the natural compound Hesperetin could be a better drug candidate for pancreatic cancer and non-small cell lung cancer, and further in vitro and in vivo studies may demonstrate its therapeutic potential.