Surface Area Values Research Articles

Identification of novel cyclin-dependent kinase 4/6 inhibitors from marine natural products.

Cyclin-dependent kinases 4 and 6 (CDK4/6) are crucial regulators of cell cycle progression and represent important therapeutic targets in breast cancer. This study employs a comprehensive computational approach to identify novel CDK4/6 inhibitors from marine natural products. We utilized structure-based virtual screening of the CMNPD database and MNP library, followed by rigorous filtering based on drug-likeness criteria, PAINS filter, ADME properties, and toxicity profiles. From an initial hit of 9,497 compounds, 2,344 passed drug-likeness and PAINS filters. Further ADME filtering yielded 50 compounds, of which 25 exhibited non-toxic profiles. These 25 candidates underwent consensus molecular docking using seven distinct algorithms: AutoDockTools 4.2, idock, LeDock, Qvina 2, Smina, AutoDock Vina 1.2.0, PLANTS, and rDock. Based on these results, six top-scoring compounds were selected for comprehensive 500 nanosecond all-atom molecular dynamics simulations to evaluate their structural stability and interactions with CDK4/6. Our analysis revealed that compounds CMNPD11585 and CMNPD2744 demonstrated superior stability in their interactions with CDK4/6, exhibiting lower RMSD and RMSF values, more favorable binding free energies, and persistent hydrogen bonding patterns. These compounds also showed lower Solvent Accessible Surface Area values, indicating better compatibility with the CDK4/6 active site. Subsequent in-vitro studies using MTT assays on MCF-7 breast cancer cells confirmed the cytotoxic effects of these compounds, with CMNPD11585 showing the highest potency, followed by CMNPD2744.

Peculiarities of head size, total and longitudinal body dimensions in Ukrainian men and women with multiple sclerosis

Annotation. Understanding the anthropometric characteristics of patients with multiple sclerosis is important for identifying potential links between somatotype and the course of the disease. The study of parameters such as head size, total and longitudinal body dimensions is important given the prevalence and severity of multiple sclerosis. This may improve the approach to the diagnosis, treatment and rehabilitation of patients with multiple sclerosis. The aim of the study is to establish the characteristics and gender differences in cephalometric indicators, total and longitudinal body dimensions in young Ukrainian men and women with multiple sclerosis. Cephalometric indicators, total and longitudinal body dimensions were determined in 35 Ukrainian men and 59 young women with multiple sclerosis with mild, moderate and moderately severe disorders. As a control group, similar anthropometric indicators of 82 practically healthy Ukrainian men and 101 young women were taken from the data bank of the National Pirogov Memorial Medical University, Vinnytsya Research Center. Statistical analysis was performed in the licensed statistical package “Statistica 6.0” using non-parametric evaluation methods. In all groups of sick men and women, smaller values of the greatest head width and sagittal arc and larger values of the greatest head length were established compared to practically healthy men or women. In sick men with mild and moderately severe disorders, as well as in sick women of the general group and moderate disorders, larger values of mass and body surface area were established compared to practically healthy men or women. In most groups of sick men and women, higher values of the height of the suprasternal, acromial and finger anthropometric points and lower values of the height of the pubic and acetabular anthropometric points were established compared to practically healthy men or women, which, against the background of the practical absence of body length differences between healthy and sick men or women, indicate a more elongated torso and shorter lower limbs (a manifestation of a “subpathological” constitutional type). Only single reliable or trends in the above body dimensions were established between sick men or women. Pronounced manifestations of sexual dimorphism were established for most cephalometric dimensions, total and longitudinal body dimensions between men with multiple sclerosis (larger values) and women.

Ultrafine industrial aerosol as an occupational risk factor for sintering industry workers

Aim. Assessment of the physicochemical characteristics of suspended particulate matter of the ultrafine range present in the air of the working area of the sintering factory of a metallurgical plant. Materials and methods. The assessment and analysis of the physicochemical parameters of ultrafine particles were carried out in different areas of the sintering factory of the metallurgical plant. The parameters were measured using a portable scanning spectrometer Nanoscan 3910 (USA). The chemical composition of the suspended particulate matter was determined by the method of optical emission spectrometry with inductively coupled plasma (OES-IZP) using the device “Ortima 2100 DV” (PerkinElmer, USA). Results. It was estimated that the concentration of suspended particulate matter of ultrafine size in the main part of the sintering machine ranged from 3.02 × 104 to 3.12 × 104 per cm3, in the tail part of the sintering machine – from 5.09 × 104 to 7.59 × 104 per cm3, in the sintering machine control room No. 1 – from 2.06 × 104 to 2.38 × 104 per cm3, in the workers of the control group – from 1.43 × 104 to 1.73 × 104 per cm3. The quantitative concentration of suspended particulate matter by individual sizes at all workplaces of the sinter plant workers compared to workers of the control group had a significant difference. Values of the total surface area and surface volume of suspended particulate matter of the nano-sized range had their maximum in the tail part and near the head of the sintering machine, the lowest values were recorded around the control room and among the employees of the plant management department. The highest mass concentration of ultrafine particles was recorded in the tail part of the sintering machine (22.55 μg/m3 to 508.35 μg/m3), which is associated with a significant amount of suspended particulate matter of a larger size (≥115.5 nm). The chemical composition of the particles of the ultrafine range included aluminum, calcium, iron, magnesium, manganese, silicon, and phosphorus, which is explained by the specifics of the technological process, and the exceeding of the hygienic standard was observed for calcium, silicon and phosphorus. Conclusions. It was established that during the sintering of the agglomerate in the agglomeration compartment, many suspended particles of the ultrafine range are formed. They included aluminum, iron, manganese, magnesium, silicon, phosphorus, and calcium. Significantly higher values of the number, mass concentration, surface area and surface volume of suspended particulate matter were determined at the workplaces of sintering factory workers, which had a statistically significant difference compared to the workers of the control group.

Effective Nitrate Electroconversion to Ammonia Using an Entangled Co3O4/Graphene Nanoribbon Catalyst.

There has been huge interest among chemical scientists in the electrochemical reduction of nitrate (NO3-) to ammonia (NH4+) due to the useful application of NH4+ in nitrogen fertilizers and fuel. To conduct such a complex reduction reaction, which involves eight electrons and eight protons, one needs to develop high-performance (and stable) electrocatalysts that favor the formation of reaction intermediates that are selective toward ammonia production. In the present study, we developed and applied Co3O4/graphene nanoribbon (GNR) electrocatalysts with excellent properties for the effective reduction of NO3- to NH4+, where NH4+ yield rate of 42.11 mg h-1 mgcat-1, FE of 98.7%, NO3- conversion efficiency of 14.71%, and NH4+ selectivity of 100% were obtained, with the application of only 37.5 μg cm-2 of the catalysts (for the best catalyst ─Co3O4(Cowt %55)GNR, only 20.6 μg cm-2 of Co was applied), confirmed by loadings ranging from 19-150 μg cm-2. The highly satisfactory results obtained from the application of the proposed catalysts were favored by high average values of electrochemically active surface area (ECSA) and low Rct values, along with the presence of several planes in Co3O4 entangled with GNR and the occurrence of a kind of "(Co3(Co(CN)6)2(H2O)12)1.333 complex" structure on the catalyst surface, in addition to the effective migration of NO3- from the cell cathodic branch to the anodic branch, which was confirmed by the experiment conducted using a H-cell separated by a Nafion 117 membrane. The in situ FTIR and Raman spectroscopy results helped identify the adsorbed intermediates, namely, NO3-, NO2-, NO, and NH2OH, and the final product NH4+, which are compatible with the proposed NO3- electroreduction mechanism. The Density Functional Theory (DFT) calculations helped confirm that the Co3O4(Cowt %55)GNR catalyst exhibited a better performance in terms of nitrate electroreduction in comparison with Co3O4(Cowt %75), considering the intermediates identified by the in situ FTIR and Raman spectroscopy results and the rate-determining step (RDS) observed for the transition of *NO to *NHO (0.43 eV).

Usability of Jerusalem artichoke tuber waste in lettuce (Lactuca sativa var. longifolia) seedling production

The growing medium, which is crucial for seedling production, directly affects germination and the subsequent root system. This medium not only provides support to the plant, but also acts as a source for water and nutrients. It also allows diffusion in the roots and provides gas exchange between the root and the atmosphere outside the root. In this study, the usability of Jerusalem artichoke tuber residues in lettuce seedling cultivation was investigated under greenhouse conditions.For this purpose, was added main media (peat, perlite, peat 50%+perlite 50%) and different proportions Jerusalem artichoke residues of 32, 48, and 96 grams. At the end of the experiment, the number of leaves, plant weight, plant height, leaf length, leaf width, leaf surface area, root length and root weight values were measured. A statistically significant effect of media types was determined in all measured parameters. A statistically significant effect of medium types was determined in all measured parameters. In general, it has been observed that the 32 g L-1 Jerusalem artichoke residue additives made to the peat cause an increase in many values. The most prominent issue in increases is that the effect on the values from the weight unit is higher than the ones in the length unit. This result shows that Jerusalem artichoke residues lead to stronger tissues in lettuce seedlings.

Generation of Charges During the Synthesis of Nanopowders of Doped Cerium Dioxide in Combustion Reactions.

The development and characterization of synthesis techniques for oxide materials based on ceria is a subject of extensive study with the objective of their wide-ranging applications in pursuit of sustainable development. The present study demonstrates the feasibility of controlled synthesis of Ce1-xMxO2-δ (M = Fe, Ni, Co, Mn, Cu, Ag, Sm, Cs, x = 0.0-0.3) in combustion reactions from precursors comprising glycine, polyvinyl alcohol, polyvinylpyrrolidone, polyethylene glycol, and cellulose as organic components. Controlled synthesis is achieved by varying the composition of the precursor, the type of organic component, and the amount of organic component, which allows for the influence of the generation of high-density electrical charges and outgassing during synthesis. The intensity of charge generation is quantified by measuring the value of the precursor-ground potential difference. It has been demonstrated that an increase in the intensity of charge generation results in a more developed morphology, which is essential for the practical implementation of ceria as a catalyst to enhance contact with gases and solid particles. The maximum value of the potential difference, equal to 68 V, is obtained during the synthesis of Ce0.7Ni0.3O2-δ with polyvinyl alcohol in stoichiometric relations, which corresponds to a specific surface area of 21.7 m2 g-1. A correlation is established between the intensity of gas release for systems with different organic components, the intensity of charge generation, morphology, and the value of the specific surface area of the samples.

Mineral surface area of sinking particles in the deep ocean interior: Preliminary implications

AbstractMeasurement of the mineral surface area (MSA) of sedimentary particles is a traditional approach for studying the transport and protection of organic carbon (OC) in marine systems. We investigated the application of MSA on the biological carbon pump in the deep ocean interior in the Ulleung Basin (UB), East/Japan Sea. This is the second study of sinking particle MSA, and the first in an ocean with no major riverine (terrestrial) input. We measured seasonal and vertical variations in the MSA of sinking particles and adjacent surface sediments in the UB. Mineral surface area values exhibit seasonal variations associated with particle composition, with a negative correlation with OC content and a strong positive correlation with the content of lithogenic material and the radiocarbon values of sinking OC. Our results indicate that the MSA of sinking particles may provide clues to the processes of particle resuspension and decomposition.

Neural correlates of children with avoidant restrictive food intake disorder symptoms: large-scale neuroanatomical analysis of a paediatric population.

Avoidant restrictive food intake disorder (ARFID) is a recently recognised feeding and eating disorder and is characterised by a lack of interest and motivation to eat. Despite burgeoning research, few studies to date have explored the underlying neurobiology of ARFID. Research examining the neural underpinnings of ARFID can greatly assist in understanding different mechanisms that play disorder-specific roles. We studied a total of 1,977 10-year-old participants from the Generation R Study, a population-based Dutch cohort, to cross-sectionally examine neuroanatomical differences between those with versus without ARFID-like symptoms. Children were classified with versus without ARFID symptoms using the ARFID Index, a validated evaluative tool comprised of parent-reported and researcher-assessed measurements of picky eating, energy intake, diet quality, growth and psychosocial impact to characterise ARFID symptoms in the paediatric population. Global and regional values of surface area, cortical thickness, and volume from T1-weighted structural magnetic resonance imaging (MRI) scans in those with ARFID symptoms were compared with children not exhibiting symptoms. We identified 121 (6.1%) individuals with ARFID symptoms relative to 1,865 (93.9%) individuals without ARFID symptoms. Neuroanatomical findings identified significantly greater frontal (p = .00743; d = 0.21) and superior frontal (p = 6.56E-04; d = 0.28) cortical thickness among children with ARFID symptoms. This first large-scale study of the neural correlates of ARFID identified greater thickness of frontal cortical regions in children with ARFID symptoms, suggesting a role for executive function in the aetiology of the condition.

Structural and Ammonia Adsorption Properties of the Gördes Clinoptilolite After HCl Acid Treatment

The effect of activation with HCl on the ammonia adsorption characteristics of natural Gördes clinoptilolite was studied in order to evaluate the usability of this mineral in various environments where ammonia removal is required, such as livestock facilities. Clinoptilolite was treated with HCl solutions (0.5, 1.0, 1.5, 2.0, 2.5 and 3.0 M) at 90°C for 4 h. XRD, XRF, FT-IR, TGA, DTA and N2 adsorption techniques were used for structural and thermal characterization of the adsorbents. NH3 adsorption isotherms were measured volumetric analysis at 298 K up to 100 kPa. Acid activation not only caused textural and structural changes such as removal of exchangeable cations but also affected the thermal behavior and gas retention of the clinoptilolite. Nitrogen adsorption results showed that it is possible to improve the specific surface area and micropore area values of clinoptilolite with acid activation up to 1.5 M. In addition, the NH3 adsorption capacities of clinoptilolite samples (4.33-5.01 mmol.g-1) were compared with the ammonia removal data of natural and synthetic zeolites (1.77 - 9.32 mmol.g-1) reported in previous studies.

Commercial organomineral fertilizer produced through granulation of a blend of monoammonium phosphate and pulp and paper industry waste post-composting

This study investigates a commercial granular organomineral fertilizer (GOF) produced by physically mixing landfill paper and cellulose industry waste composted over a long period with monoammonium phosphate (MAP), focusing on its morphological properties, and phosphate release into the water. The organic base used in the GOF composition is rich in humic and fulvic acids due to its long-term composting, rebalances the soil's organic matter, and eliminates a critical environmental liability. No studies have involved long-term lignocellulosic waste composting as the organic base of organomineral fertilizers. Most GOF and MAP granules range from 2 to 4 mm in size, with rough and macroporous surfaces observed through scanning electron microscopy. The specific surface area values of fertilizers are low compared to other fertilizers with different organic matrices. However, 2–4 mm granules exhibit similar values, indicating uniformity of granules. Infrared spectroscopy reveals bands from mineral and organic bases, with possible clay additives confirmed by the silicon detected in Energy Dispersive Spectroscopy analysis. Thermogravimetric curves exhibit improved thermal stability for GOF over the composted organic base, with a 31 °C increase in the second decomposition stage and delayed completion of the subsequent stages. However, this did not significantly alter the Tonset of the ammonium phosphate decomposition, as GOF presented a similar thermal behavior to MAP. GOF and MAP exhibit similar kinetic profiles, with rapid phosphorus release in the first 4 hours, reaching about 77 % of the available phosphorus. GOF shows an increase in specific surface area 29 times after 240 hours of contact with water, facilitating phosphorus release from the commercial mixture. MAP and GOF exhibit a release rate exceeding 84 %, indicating rapid phosphate availability. These values are comparable to those of other organomineral fertilizers. The results demonstrate that the GOF performs similarly to MAP, with lower phosphorus dosages, rebalance of soil organic matter, and increased nutrient application efficiency.

Oxidative pyrolysis of alkali lignin using nitrogen functionalized graphene oxide-cerium oxide nanocatalysts: Mechanistic insights thorough density functional theory.

In this study, a functionalized graphene oxide-cerium oxide nanocatalysts (FGCe) with varying graphene oxide (GO) contents were prepared using an in-situ reflux method. The prepared nanocatalysts showcased improvement in the crystallinity and BET surface area values with increasing GO contents. The efficacies of prepared catalysts were investigated towards oxidative pyrolysis of alkali lignin in an ethanol-water system. Among various nanocatalyst samples, the best lignin conversion (93%) and bio-oil yield (86%) were achieved using 50mg FGCe nanocatalyst (0.5wt% GO) at 423K and 60min. GC-MS and 1HNMR analyses were used to identify significant lignin conversion products, including 2-pentanone-4-hydroxy-4-methyl, 2-methoxyphenol, nonylcyclopropane, vanillin, apocynin, homovanollic acid, and benzoic acid. Kinetic studies revealed that the activation energy for lignin conversion was 24.36kJ/mol at 423K. Mechanistic investigations by density functional theory analysis revealed that the lignin breakdown occurred at oxygen bonds producing aromatic.

Synthesis of a Novel Magnetic Biochar from Lemon Peels via Impregnation-Pyrolysis for the Removal of Methyl Orange from Wastewater

This research examined the elimination of methyl orange (MO) utilizing a novel magnetic biochar adsorbent (MLPB) derived from lemon peels via an impregnation-pyrolysis method. Material characterization was conducted using SEM, XRD, TGA, FTIR, and nitrogen adsorption isotherms. SEM-EDX analysis indicates that MLPB is a homogeneous and porous composite comprising Fe, O, and C, with iron oxide uniformly dispersed throughout the material. Also, MLPB is porous with an average pore diameter of 4.65 nm and surface area value (111.45 m2/g). This study evaluated pH, MO concentration, and contact time to analyze the adsorption process, kinetics, and isothermal behavior. Under optimal conditions, MLPB was able to remove MO dye from aqueous solutions with an efficiency of 90.87%. Results showed optimal MO removal at pH 4, suggesting a favorable electrostatic interaction between the adsorbent and dye. To ascertain the adsorption kinetics, the experimental findings were compared using several adsorption models, first- and second-orders, and intra-particle diffusion. According to the findings, the pseudo-second-order model described the adsorption kinetic promoting the formation of the chemisorption phase well. Modeling of intra-particle diffusion revealed that intra-particle diffusion is not the only rate-limiting step. A study involving isothermal systems showed that Langmuir is a good representation of experimental results; the maximum adsorption capacity of MLPB was 17.21 mg/g. According to the results, after four cycles of regeneration, the produced magnetic material regained more than 88% of its adsorption ability.

Development of novel microaerogel particles from pea protein and their application as ingredient for low-saturated fat cocoa spreads

Pea protein aqueous dispersions at 18% (w/w) were subjected to thermal gelation at the isoelectric pH, followed by water-to-ethanol solvent exchange and supercritical-CO2 drying. The obtained particles presented a size in the range of 10–50 μm and showed internal surface area (142 m2/g), density (0.28 g/cm3) and porosity (79%) values typical of aerogels. Their SEM microstructure revealed a peculiar hierarchical structure of aggregated dried microgels. The obtained particles were thus defined pea protein microaerogel particles. One g of microaerogel particles were able to structure 1.7 g of oil, turning it in a viscoelastic material. Based on this, the microaerogel particles were used in the preparation of cocoa spreads containing sunflower oil solely as lipid phase. The spreads containing up to 2% (w/w) microaerogel particles showed rheological moduli and spreadability behaviour comparable to those of commercial spreads, along with high physical stability (oil holding capacity >96%). Despite the similar physical properties, the saturated fatty acid content of the developed spreads was up to 57% lower than that of commercial spreads. Obtained results highlight the possibility to obtain microaerogel particles from plant proteins and demonstrate their applicability as oil structuring ingredients, suitable for the design of spreads with physical properties similar to those of market products but with a healthier lipidic profile.

Quasi-2D crystals as an electrode material for high energy storage devices

The high value of the specific surface area in quasi-2D crystals, with the possibility of a large variation of their properties due to external factors, allows us to consider them as electrode materials for supercapacitors. In order to describe the specific physical properties of such crystals due to the different types of chemical bonds in them, a model is proposed. The electronic spectrum obtained has the structure (discrete levels) + (two-dimensional bands) or (mini-bands) + (two-dimensional bands). A significant relationship between the geometrical, spectral and statistical properties of the quasi-2D crystals has been found by studying the energy density of the accumulation W within the microscopic model. Contrary to existing models, the proposed model shows that under certain conditions there are two or more optimal crystal sizes where the experimentally observed maximum energy density W is realised. The model and its qualitative conclusions should be considered as the result of a microscopic approach to the problem.

Comparison of different α-Fe2O3 sources in the enhancement of ZnO photocatalytic activity during the degradation of a mixture of endocrine-disruptors

α-Fe2O3/ZnO composites were synthesized using MOF235(Fe), NH2–MOF235(Fe), and FeOOH as α-Fe2O3 precursors via microwave-assisted precipitation and post-calcination at 450 °C. Thermogravimetric analyses (TGA), X-ray powder diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), N2 physisorption analysis, scanning electron microscopy using a fully integrated EDS detector (SEM–EDS), X-ray photoelectron spectroscopy (XPS), and electrochemical experiments were employed to characterize the prepared materials. The coupling of MOF235(Fe)-, NH2–MOF235(Fe)-, and FeOOH-derived α-Fe2O3 into ZnO increased the specific surface area values and light absorption in the visible region of ZnO. The NH2–MOF235(Fe)-derived α-Fe2O3/ZnO allowed enhanced photogenerated charge separation with retarded e−/h+ recombination rate and reduced charge-transfer resistance, promoting superior photocatalytic activity. The photocatalytic activity of α-Fe2O3/ZnO composites was evaluated in the degradation of bisphenol A, 4-tert-butylphenol, and 4-tert-octylphenol mixture solution at pH 7.0 under simulated solar light using 0.5 g L−1 catalyst loading. The mineralization percentages of endocrine-disrupting compounds (EDCs) of 36.76%, 42.25%, and 19.92% occurred in 330 min (600 kJ m−2 of accumulated energy) for MOF235(Fe)-, NH2–MOF235(Fe)-, and FeOOH-derived α-Fe2O3/ZnO, respectively. The QSAR approach using the ECOSAR program to evaluate the acute toxicity of the by-products generated with the NH2–MOF235(Fe)_α-Fe2O3/ZnO photocatalyst showed that the effluent was nontoxic for the three target trophic models (fish, Daphnia, and green algae). This result was consistent with those of the Vibrio fischeri bioluminescence inhibition assay, where the effluents using NH2–MOF235(Fe)_α-Fe2O3/ZnO were classified as nontoxic. Thus, NH2–MOF235(Fe) can be successfully used as an α-Fe2O3 precursor to generate an α-Fe2O3/ZnO composite, which is a promising material for removing EDCs from aqueous solutions.

ZIF-67 derived N doped carbon embedded CoxP for superior hydrogen evolution

Abstract Developing a sustainable non-noble hybrid electrocatalyst for effective electrocatalysis is the most crucial task; particularly in sustainable hydrogen energy production in the realm of energy conversion. In this work, effective thermal pyrolysis process followed by phosphorization strategy was employed to prepare and fabricate ZIF-67 (Zeolitic imidazole) assisted Co2P/N doped carbon electrocatalyst for hydrogen evolution reaction (HER). The optimized Co2P/N–C electrocatalyst exhibited hollow porous nanostructures as confirmed from the scanning electron microscopy. The achieved porous nanostructure improved the efficiency of the charge and mass transportation which is confirmed by the BET analysis, has high surface area value of 94.731 m2/g. In addition, a transition metal atom can regulate reactants adsorption and desorption capacity by modulating Co and P electronic configuration. The electrochemical studies of fabricated ZIF-67 derived Co2P/N–C electrode were analyzed using 1.0 M alkaline potassium hydroxide (KOH) medium in 3 electrode system process. Whilst, optimizing the pyrolysis temperature during the phosphorization will remarkably enhance the favourable characteristics of the hydrogen generation. Notably, the optimized ZIF-67 derived Co2P/NC at 350 °C electrode exhibited low overpotential (135 mV) at minimum 10 mA/cm2 and low 120.3 mV/dec Tafel slope. Besides, electrode stability at 10 mA/cm2 current density was verified by chronoamperometry test. Hence, this study furnishes the potential technique for the development of advanced hybrid MOF electrocatalyst as a successful alternative on large scale.

Bio-MOFs Based on Natural Phenolic, Hematoxylin Leverages Biomedical Applications: Enzyme Inhibition, Antioxidant, and Antibacterial Properties.

Here, using natural hematoxylin (HT) as linker, metal-organic frameworks (MOFs) from Cu(II), Fe(II), and Fe(III) ions was prepared. The SEM images and DLS analyses revealed HT-based MOFs are <micrometer sizes with the highest surface area value of 49.2 m2/g for HT-Fe(III) MOFs. Interestingly, HT-based MOFs exhibit fluorescent properties at λem=330 nm with fluorescence intensities of 11485, 2120, and 6790 (a.u) for HT-Cu(II), Fe(II), and Fe(III) MOFs, respectively. Moreover, HT-based MOFs inhibited α-glucosidase enyzme in a concentration-dependent manner e. g., 33.1 %, 69.8 %, and 59.7 % of Cenzyme=500 mg/mL was inhibited by HT-Cu(II)-MOF, HT-Fe(II)-MOF, and HT-Fe(III)-MOFs, respectively. The minimum bactericidal concentration (MBC) values of HT-Cu(II) MOFs for Escherichia coli (gram -), Staphylococcus aureus (gram +), and Candida albicans are determined as 5, 5, and 10 mg/mL, respectively. Also, the antioxidant activities of 250 ppm HT-based MOF based on total phenol content (TPC) tests revealed 279, 208, 124, and 152 mg.gallic acid equivalent/mL (mg GA equivalency/mL) for HT, HT-Cu(II) MOF, HT-Fe(II) MOF, and HT-Fe(III), respectively affirming that antioxidant properties were retained. Moreover, HT-Fe(II) and HT-Fe(III) MOFs (62.5 μg/mL) against human null-1 lung cell line revealed cell viabilities of 98.7±12.2 % and 88.9±11.7 %, respectively as concentration-dependent biocompatibility of MOFs.

Detection of biventricular volume increase in overweight and obese by using a novel index of the ideal human - a single center non-contrast-enhanced cardiac CT study

Abstract The bi-ventricular volume (BVV) can be measured from non-contrast-enhanced CT images in patients referred for coronary artery calcium (CAC) scoring. Such determined BVV has been found to correlate with left ventricular mass and to predict increased risk of all-cause and CV mortality in patients with type 2 diabetes mellitus. Currently, no data are available that quantifying the effect of body size on BVV using NCE-CT. We used a new indexing parameter that consisted of two parts: height and the difference between numerical values of height and body surface area (BSA). In the "ideal human", the difference is zero. Any deviation from this value determines the share of body mass regardless of height. Aim We hypothesize that a novel indexation way allows for better discrimination of the increased bi-ventricular volume in overweight and obese patients. Method We retrospectively analyzed the CT data from 2466 patients with CAC scoring over the last 15 years. Among them 1606 women and 860 men with an average age of 64 ± 11 years (range 21-93). The fatless bi-ventricular volume was measured manually using commercial software on a dedicated workstation (Vitrea2). Values of the raw (measured, ml) BVV and BVV normalized for height, BSA, and the novel parameter i.e. [h+ (h-BSA)], were compared in patients taking into account body mass index (BMI) categories of normal weight (25% of patients), overweight (40%) and obese (35%). Results Overall, the measured BVV [ml] was significantly greater in males (414±97) than in females (297±66) (p&amp;lt;0.001). BVV decreased non-linearly from before 40ties to mid-60ties, and then remained nearly stable. In normal-weight males, the measured BVV (370±80ml) was greater than in normal-weight females (279±61ml) (p&amp;lt;0.001). In overweight males, the BVV was 411±89ml; in overweight females, the BVV reached 290±59ml (p&amp;lt;0.001). These differences were non-significantly different from the sample of patients with normal BMI. In obese patients, mean values significantly differed between males and females (442±106 vs 321±71 ml, p&amp;lt;0.001). As the absolute value of the BVV should be interpreted in the context of body habitus, normalization for height, BSA, and the novel index were used. The results of these examinations are given in the figure. Conclusions Commonly used methods of indexing the volumetric parameters of the ventricles, as well as the novel indexing approach showed similar results in patients with normal body weight. The proposed indexation allowed for discriminating the increase in BVV that is easy to overlook in overweight. The use of body surface area for volumetric normalization is misleading as it provides similar values in normal, overweight, and obese patients, and should therefore be avoided. We should consider whether ventricular size standards based on a study population under 50 years of age create reliable conditions for detecting ventricular enlargement at an older age.

Comparative study of optical properties and photocatalytic performance of Cd0.4Mn0.6O nanocomposites incorporated with different metal oxides

The structural, optical, and photocatalytic properties of Cd0.4Mn0.6XO nanocomposites with 50 wt% of X were investigated (X denotes ZnO, SnO, CuO, Al2O3, Fe2O3, NiO, and CoO). The crystal structure of Cd0.4Mn0.6XO nanocomposites is composed of the monoclinic Cd2Mn3O8 phase, along with other individual phases dependent on the type of X dopant. The crystallite sizes are between 11.07 nm for CoO and 23.65 nm for ZnO, whereas the particle sizes are between 9.75 nm for ZnO and 35.61 nm for Fe2O3. The SnO, NiO, and CoO nanocomposites had the highest values of the effective surface area of 29.71, 26.3, and 24.1 m2/g, respectively. The NiO and SnO nanocomposites had the highest and lowest absorbance, respectively, notably at wavelength below 400 nm. SnO, NiO, CuO, and Fe2O3 nanocomposites have the highest values of energy gap (Eg > 2 eV), whereas CoO, ZnO, and Al2O3 nanocomposites have the lowest Eg values (< 2 eV). The SnO nanocomposite exhibited the highest values of refractive index, q-factor, lattice dielectric constant (εL), free carrier density (Nm∗), and optical/electrical conductivity when compared to the other Cd0.4Mn0.6XO nanocomposites. Interestingly, the values of εL and Nm∗ were enhanced to 21.2 and 4.9 × 1057 cm−3g−1 for SnO nanocomposite, followed by NiO and Fe2O3 nanocomposites. The photodegradation efficiency towards methylene blue (MB) using the Cd0.4Mn0.6XO catalysts after 3 h of UV–visible irradiation equals 97.94, 76.43, 74.43, 71.32, 65.98, 62.86, and 48.55 % for ZnO, NiO, SnO, Fe2O3, Al2O3, CuO and CoO nanocomposites, respectively. The photocatalytic performance of Cd0.4Mn0.6XO catalysts towards MB was compared to earlier investigations and a scavenger test was performed to validate the formation of reactive oxygen species. The features of Cd0.4Mn0.6XO nanocomposites are convenient for light-emitting diodes, solar cells, reduced electronic noise, high-power operation, and water purification.

Molecular Dynamics Simulation Study on the Structural and Thermodynamic Analysis of Oxidized and Unoxidized Forms of Polyaniline.

The conducting polymer polyaniline (PANI) has shown significant interest for the development of electrified membranes (EMs) with superior antifouling characteristics. However, the blending and doping of PANI with other polymers and nanomaterials highly influence the properties of the membrane surface. PANI exists in two forms: oxidized, known as emeraldine salt (ES), and unoxidized, referred to as emeraldine base (EB). Therefore, understanding the different forms of PANI and the variations between the oxidized and unoxidized forms along the length of the polymer chain is intriguing. In this paper, we present the design of a novel copolymer consisting of EB and ES monomers with varying charge densities and different segmental arrangements. We present various intra- and intermolecular structural properties of the PANI chains using all-atom molecular dynamics (MD) simulations. Herein, we present a detailed conformational free energy analysis to understand the conformational transitions of the PANI chains. Our results show increased radius of gyration (Rg) values with increased charge density. Furthermore, we also present the H-bonding, free energy analysis, reduced density gradient (RDG), and solvent-accessible surface area (SASA) values for the observed conformational transitions of PANI. Therefore, these observations are crucial in understanding the complex behavior of chains for designing target-specific polymeric materials.