Synthesis and evaluation of antibacterial and antioxidant effects of propolis nanoparticles and cinnamon nanostructures in preventive dentistry: Experimental and theoretical approaches.

INTRODUCTION: Natural products such as green propolis and cinnamon have been used traditionally in medicine due to their medicinal value. Recently, interest has grown in developing nanotechnology-based approaches to enhance the biological activity of these compounds. OBJECTIVE: This study evaluated the antioxidant and antibacterial properties of macro-sized and nanostructured forms of green propolis and cinnamon against Streptococcus mutans (S. mutans) and the 2,2-diphenyl-2-picrylhydrazyl (DPPH) assay. MATERIAL AND METHODS: The sonochemical method was used to synthesize green propolis nanoparticles (PNPs) and cinnamon nanoparticles (CNPs). Their size was confirmed by scanning electron microscopy (SEM) and dynamic light scattering measurements, while they were compared with propolis (P) and cinnamon (C). The antioxidant activity was measured using the DPPH assay, while the minimum inhibitory concentration (MIC) test determined the antibacterial activity against S. mutans. One-way analysis of variance (ANOVA) and Tukey's post hoc tests (α = 0.05) were conducted to analyze the data. Furthermore, docking calculations were carried out to examine the potential of incorporating any new supplements or therapies into your routine. RESULTS: The MIC were 5.46, 21.87, 21.87, and 175 g/L for PNPs, P, CNPs, and C groups, respectively. The PNPs exhibited the most significant antibacterial effect while C was weakest. About antioxidant activity, PNPs and P exhibited significant differences from other groups (P = 0.000 and 0.001, respectively), while CNPs and C showed no significant difference between each other (P = 0.07). The docking calculations revealed a strong interaction between both nanoparticles and S. mutans. The binding energy of dihydroflavonols on propolis nanoparticles was -6.83 kcal/mol, indicating a stable connection.

Targeting ferroptosis for leukemia therapy: exploring novel strategies from its mechanisms and role in leukemia based on nanotechnology.

The latest findings in iron metabolism and the newly uncovered process of ferroptosis have paved the way for new potential strategies in anti-leukemia treatments. In the current project, we reviewed and summarized the current role of nanomedicine in the treatment and diagnosis of leukemia through a comparison made between traditional approaches applied in the treatment and diagnosis of leukemia via the existing investigations about the ferroptosis molecular mechanisms involved in various anti-tumor treatments. The application of nanotechnology and other novel technologies may provide a new direction in ferroptosis-driven leukemia therapies. The article explores the potential of targeting ferroptosis, a new form of regulated cell death, as a new therapeutic strategy for leukemia. It discusses the mechanisms of ferroptosis and its role in leukemia and how nanotechnology can enhance the delivery and efficacy of ferroptosis-inducing agents. The article not only highlights the promise of ferroptosis-targeted therapies and nanotechnology in revolutionizing leukemia treatment, but also calls for further research to overcome challenges and fully realize the clinical potential of this innovative approach. Finally, it discusses the challenges and opportunities in clinical applications of ferroptosis.

CuONPs/MWCNTs/carbon paste modified electrode for determination of tramadol: theoretical and experimental investigation.

A practical technique was applied to fabricate CuO nanostructures for use as the electrocatalyst. The green synthesis of cupric oxide nanoparticles (CuO NPs) via co-precipitation is described in this paper using an aqueous extract of Origanum majorana as both reductant and stabilizer, accompanied by characterization via XRD, SEM, and FTIR. The XRD pattern revealed no impurities, whereas SEM revealed low agglomerated spherical particles. CuO nanoparticles and multi wall carbon nanotubes (MWCNTs) have been used to create a modified carbon paste electrode. Voltammetric methods were used to analyze Tramadol using CuONPs/MWCNT as a working electrode. The produced nanocomposite showed high selectivity for Tramadol analysis with peak potentials of ~ 230 mV and ~ 700 mV and Excellent linear calibration curves for Tramadol ranging from 0.08 to 500.0 µM with a correlation coefficient of 0.9997 and detection limits of 0.025. Also, the CuO NPs/MWCNT/CPE sensor shows an an appreciable sensitivity of 0.0773 µA/µM to tramadol. For the first time the B3LYP/LanL2DZ, quantum method was used to compute DFT to determine nanocomposites' connected energy and bandgap energy. Eventually, CuO NPs/CNT was shown to be effective in detecting Tramadol in actual samples, with a recovery rate ranging from 96 to 104.3%.

Experimental and theoretical investigation of acetamiprid adsorption on nano carbons and novel PVC membrane electrode for acetamiprid measurement.

Acetamiprid removal was investigated by synthesized Graphene oxide, multiwall nanotube and graphite from an aqueous solution. For this propose, FT-IR, XRD, UV-Vis, SEM and EDS were used to characterize the synthesized nano adsorbents and to determine the removal process. A novel PVC membrane electrode as selective electrode made for determining the concentration of acetamiprid. Batch adsorption studies were conducted to investigate the effect of temperature, initial acetamiprid concentration, adsorbent type and contact time as important adsorption parameters. The maximum equilibrium time was found to be 15 min for graphene oxide. The kinetics studies showed that the adsorption of acetamiprid followed the pseudo-second-order kinetics mechnism. All the adsorption equilibrium data were well fitted to the Langmuir isotherm model and maximum monolayer adsorption capacity 99 percent. Docking data of adsorption have resulted in the same as experimental data in good manner and confirmed the adsorption process.

Electrochemical Sensor Based on ZnFe2O4/RGO Nanocomposite for Ultrasensitive Detection of Hydrazine in Real Samples.

We have developed a highly sensitive sensor of ZnFe2O4/reduced graphene oxide (ZnFe2O4/RGO) nanocomposite for electrochemical detection of hydrazine, fabricated by a simple hydrothermal protocol. Subsequently, a screen-printed electrode (SPE) surface was modified with the proposed nanocomposite (ZnFe2O4/RGO/SPE), and revealed an admirable electrocatalytic capacity for hydrazine oxidation. The ZnFe2O4/RGO/SPE sensor could selectively determine micromolar hydrazine concentrations. The as-produced sensor demonstrated excellent ability to detect hydrazine due to the synergistic impacts of the unique electrocatalytic capacity of ZnFe2O4 plus the potent physicochemical features of RGO such as manifold catalytic sites, great area-normalized edge-plane structures, high conductivity, and large surface area. The hydrazine detection using differential pulse voltammetry exhibited a broad linear dynamic range (0.03-610.0 µM) with a low limit of detection (0.01 µM).

Short quality of life scale: A cross-cultural validation in Iranian patients with multiple sclerosis.

Health-related quality of life (HRQoL) is the prioritized measure in multiple sclerosis (MS) patients. The short quality of life scale (SQoL) developed by Devy et al. (2013) is an MS-specific and abbreviated scale with ten items suitable for routine medical care settings. The current study reported the cross-cultural validation of the scale in the Persian language. A total of 455 convenient MS patients with a mean age of 38.39 (9.28) ranged from 18 to 64 filled out the primary measure and the validating measures, including hospital anxiety and depression scale, visual analogue scale - quality of life, and a single index of the number of past-year MS relapse. The confirmatory factor analysis on original structure indicated an acceptable model fit. However, a modestly modified structure composing of physical-functional dimension (items #1-3), mental dimension (items #5-8), and pain & energy dimension (items 4 & 9,10) was also exposed with a sound fit and a meaningful structure. The overall internal consistency reliability was sound (0.88), and the concurrent validity was confirmed. The Persian short quality of life scale (P-SQoL) is the first translated and validated version of the scale, surfacing significant implications. Further cross-cultural investigations are recommended to re-examine current findings. The classic and recent suggestions concerning the close interplay between the immunity system and the psychological system and the implications based on Iran's context are discussed.

Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase.

Anthracenes are aromatic compounds with flexible structure and reactivity which are of great interest to theoretical and experimental chemists. Theoretical investigations of 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (Mitoxantrone) (DDEA) based on density functional theory, molecular dynamics and adsorption on fullerene are reported in the present research. The suitable situation for adsorption with fullerene (C60) is the cyclohex-2-ene-1,4-dione ring of DDEA. Selected quantum-molecular descriptors have been calculated to predict the most reactive sites of the DDEA molecule. Interactions of DDEA with water have been studied using MD simulations. MD simulations were also used to study solubility parameter, a significant quantity for the development of pharmaceutical formulations. The affinity of DDEA on human dihydrofolate reductase and deoxyuridine triphosphatase enzymes was investigated by MD simulation of the protein-ligand complex obtained by molecular docking study.Communicated by Ramaswamy H. Sarma.

Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces.

In the present study, corrosion inhibition performances of some pyrazolo [3,4-b] quinoline-3,5-dione derivatives against the corrosion of copper metal were investigated using B3LYP/6-311++g(d,p) calculation level in aqueous media. Additionally, interaction energies were calculated for all the pyrazoloquinoline derivatives compounds. In the calculations it is observed that studied molecules adsorb on metal surface with the help of electron donor heteroatoms in their molecular structures. Chemical thermodynamic parameters regarding the interaction between inhibitor molecule and copper surface were estimated and discussed. Density of the electron profile analysis and chemical electrostatic potential of nuclear charges in the molecule were applied to consider the nature of a number of probable interactions between Cu metal surface and inhibitors in terms of bond critical point (BCP). Calculated quantum chemical parameters showed that the pyrazoloquinoline derivatives including the OH and NO2 exhibit high inhibition performance.

Unexpected regio- and stereoselective [4 + 3] cycloaddition reaction of azomethine ylides with benzylidene thiazolidinediones: synthesis of pharmacologically active spiroindoline oxazepine derivatives and theoretical study.

An unexpected regio- and stereoselective [4 + 3] cycloaddition reaction of azomethine ylides with 5-benzylidenethiazolidine-2,4-diones has been successfully developed for the synthesis of the novel pharmacologically active 4',5'-dihydro-3'H-spiro[indoline-3,2'-[1, 3] oxazepin]-2-one derivatives in basic condition. Easy purification, high yield, short experimental time and operational simplicity are specific advantages of this protocol. Furthermore, all the synthesized compounds have been evaluated for antioxidant and antibacterial activities. According to the results, most of the synthesized compounds exhibited DPPH radical scavenging activity and nine of them showed antibacterial properties. The reaction mechanism and 1H NMR spectrum have been evaluated by B3LYP/6311G method.

Theoretical investigation of the ORR on boron-silicon nanotubes (B-SiNTs) as acceptable catalysts in fuel cells.

Here, the potential of boron doped silicon nanotubes (7, 0) as ORR catalysts is examined. Acceptable paths for the ORR on studied catalysts are examined through DFT. The optimum mechanism of the ORR on the surface of B2-SiNT (7, 0) is shown. The ORR on the surface of B2-SiNTs (7, 0) can continue through LH and ER mechanisms. The calculated beginning voltage for the ORR on B2-SiNTs (7, 0) is 0.37 V and it is smaller than the beginning voltage (0.45 V) for platinum-based catalysts. In the acidic solution the beginning voltage for the oxygen reduction process can be evaluated to be 0.97 V, which corresponds to 0.37 V as a minimum overvoltage for the ORR. The B2-SiNTs (7, 0) are suggested as an ORR catalyst in acidic environments.

Possibility of C38 and Si19Ge19 Nanocages in Anode of Metal Ion Batteries: Computational Examination.

In this study, the potential of C38 and Si19Ge19 as anode electrodes of Li-ion, Na-ion and K-ion batteries via density functional theory was investigated. Obtained results showed that Si19Ge19 as anode electrode in metal-ion batteries has higher potential than C38 ca 0.18 V. Calculated results illustrated that K-ion battery has higher cell voltage and higher performance than Li-ion and Na-ion batteries ca 0.15 and 0.31 V, respectively. Results showed that halogen adoption increased the cell voltage of studied metal-ion batteries ca 1.5-2.2 V. Results show that, Vcell values of studied metal-ion batteries in water are higher than gas phase ca 0.46 V. Finally it can be concluded that F-doped Si18Ge19 as anode electrode in K-ion battery has the highest performance and it can be proposed as novel metal-ion batteries with high performance.

Ultrasound assisted fabrication of a novel optode base on a triazine based Schiff base immobilized on TEOS for copper detection.

This work introduces novel selective and sensitive optical sensor based on a nano sized triazine based Schiff base (H2L) immbolized on a transparent glass substrate through the sol-gel process to detection of copper (II) ions in aqueous solutions. This sensor can determine the copper (II) in the range of 8.54 × 10-8-1.0 × 10-5 mol L-1 with a low detection limit of 1.53 × 10-8 mol L-1. The optimized geometry of H2L and its copper complex was obtained based on DFT/B3LYP levels of theory with B3LYP/6-311 + G(d,p) and LANL2DZ/6-311 + G(d,p) basis sets respectively. The calculated electronic properties of them including the molecular orbital, Mulliken population analysis, contour of electrostatic potential, and molecular electrostatic potential map confirmed the behavior of the sensor. Some advantage of the fabricated sensor such as high selectivity, sensitivity, short response time, easy production, fast regeneration, low cost, being portable and user friendly can make it a good choice to detection of Cu(II) ion in various application. The suggested sensor was revealed excellent sensitivity in the natural samples that confirmed by Inductively Coupled Plasma-Mass (ICP) spectrometry method.

On the prediction of critical micelle concentration for sugar-based non-ionic surfactants.

Micellization phenomenon occurs in natural and technical processes, necessitating the need to develop predictive models capable of predicting self-assembly behavior of surfactants. A least squares support vector machine (LSSVM) based quantitative structure property relationships (QSPR) model is developed in order to predict critical micelle concentration (CMC) for sugar-based surfactants. Model development is based on training and validating a predictive LSSVM strategy using a comprehensive data base consisting of 83 sugar-based surfactants. Model's reliability and robustness has been evaluated using different visual and statistical parameters, revealing its great predictive capabilities. Results are also compared to previously reported best multi-linear regression (BMLR) based QSPR and group contribution based models, showing better performance of the proposed LSSVM-based QSPR model regarding lower RMSE value of 0.023 compared to the group contribution based and the best results from BMLR-based QSPR.

Silver-choline chloride modified graphene oxide: Novel nano-bioelectrochemical sensor for celecoxib detection and CCD-RSM model.

In this study, silver nanoparticles modified choline chloride functionalized graphene oxide (AgNPs-ChCl-GO) was synthesized using sonochemical method and utilized as a bioelectrochemical sensor for detection of celecoxib (CEL). The characterization studies were ultimately performed in order to acheive a more complete understanding of the morphological and structural features of the AgNPs-ChCl-GO using different techniques including FT-IR, AFM, FE-SEM, EDX, and XRD. AgNPs-ChCl-GO demonstrated a significant improvement in the reduction activity of CEL due to the enhancement in the current response compared to the bare carbon paste electrode (CPE). The optimum experimental conditions, were optimized using central composite design (CCD) methodology. The differential pulse voltammetry (DPVs) showed an expanded linear dynamic ranges of 9.6 × 10-9-7.4 × 10-7 M for celecoxib in Britton-Robinson buffer in pH 5.0 with. LOD (S/N = 3) and LOQ (S/N = 10) were obtained 2.51 × 10-9 M and 6.58 × 10-9 M respectively. AgNPs-ChCl-GO-carbon paste electrode exhibited suitable properties and high accuracy determination of celecoxib in the human plasma sample.

Preparation and development of FeS2 Quantum Dots on SiO2 nanostructures immobilized in biopolymers and synthetic polymers as nanoparticles and nanofibers catalyst for antibiotic degradation.

The FeS2 Quantum Dots (QDs) decorated SiO2 nanostructure were prepared by hydrothermal synthesis method. Chitosan and polypyrrole as polymers were used for the immobilization process. The characteristic structure of prepared samples was analyzed using several techniques such as X-ray diffraction, scanning and transmittance electron microscopy, photoluminescence and UV-vis spectroscopy. The mean crystallite sizes of FeS2 QDs/SiO2 nanocomposites, FeS2 QDs/SiO2-chitosan nanocomposites and FeS2 QDs/SiO2-polypyrrole nanohybrids are 56.12, 76.38, and 83.24nm, respectively. The band gap energy of FeS2 QDs/SiO2 nanocomposites, FeS2 QDs/SiO2-chitosan nanocomposites and FeS2 QDs/SiO2-polypyrrole nanohybrids were found out to be 3.0, 2.8, and 2.7eV, respectively. The photocatalysis properties were investigated by degradation of ampicillin under UV light illumination. The effect of experimental variables, such as, pH and time, on photo-degradation efficiency was studied. The results show that the three prepared samples nanopowders under UV light was in pH3 at 60min. As it could be seen that the amount of ampicillin degradation was increased with the loading of FeS2 QDs on SiO2 and FeS2 QDs/SiO2 on chitosan nanoparticles and polypyrrole nanofiber. The antibacterial experiment was investigated under visible light illumination and the FeS2 QDs/SiO2-chitosan nanocomposites and FeS2 QDs/SiO2-polypyrrole nanohybrids demonstrate good antibacterial compared to FeS2 QDs/SiO2 nanocomposites.

The Cl Functionalized Aluminum Nitride (AlN) and Aluminum Phosphide (AlP) Nanocone Sheets as Hydrogen Selenide (H2Se) Sensor: a Density Functional Investigation.

The adsorption of H2Se molecule on AlN-NCS and AlP-NCS surfaces were investigated by using of DFT calculations. The potentials of Cl-functionalized AlN-NCS and AlP-NCS for H2Se adsorption were examined. All processes of H2Se-adsorption on considered nanocone sheets were exothermic reactions. The calculated |Ead| amount of complex H2Se with AlP-NCS was higher than AlN-NCS. The functionalization of considered nanocone sheets with Cl atom increase |Ead| amount of H2Se. Results reveal that, obtained Ead amounts of considered nanocone sheets have linear relationships with corresponding orbital energy amounts. Finally, the novel nanocone sheets with higher efficiency to adsorption of H2Se can be proposed.

Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries.

The applicability of C44, B22N22, Ge44, and Al22P22 nanocages, as well as variants of those nanocages with an adsorbed halogen atom, as high-performance anode materials in Li-ion, Na-ion, and K-ion batteries was investigated theoretically via density functional theory. The results obtained indicate that, among the nanocages with no adsorbed halogen atom, Al22P22 would be the best candidate for a novel anode material for use in metal-ion batteries. Calculations also suggest that K-ion batteries which utilize these nanocages as anode materials would give better performance and would yield higher cell voltages than the corresponding Li-ion and Na-ion batteries with nanocage-based anodes. Also, the results for the nanocages with an adsorbed halogen atom imply that employing them as anode materials would lead to higher cell voltages and better metal-ion battery performance than if the nanocages with no adsorbed halogen atom were to be used as anode materials instead. Results further implied that nanocages with an adsorbed F atom would give higher cell voltages and better battery performance than nanocages with an adsorbed Cl or Br atom. We were ultimately able to conclude that a K-ion battery that utilized Al21P22 with an adsorbed F atom as its anode material would afford the best metal-ion battery performance; we therefore propose this as a novel highly efficient metal-ion battery. Graphical abstract The results of a theoretical investigation indicated that Al22P22 is a better candidate for a high-performance anode material in metal-ion batteries than Ge44 is. Calculations also showed that K-ion batteries with nanocage-based anodes would produce higher cell voltages and perform better than the equivalent Li-ion and Na-ion batteries with nanocage-based anodes, and that anodes based on nanocages with an adsorbed F atom would perform better than anodes based on nanocages with an adsorbed Cl or Br atom.