Search results for: hydroxyl complexes

Authors: S. V. Boroznin, I. V. Zaporotskova, N. P. Polikarpova

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Studing of nanotubes sorption properties is very important for researching. These processes for carbon and boron nanotubes described in the high number of papers. But the sorption properties of boron containing nanotubes, susch as BC3-nanotubes haven’t been studied sufficiently yet. In this paper we present the results of theoretical research into the mechanism of atomic surface adsorption on the two types of boron-carbon nanotubes (BCNTs) within the framework of an ionic-built covalent-cyclic cluster model and an appropriately modified MNDO quantum chemical scheme and DFT method using B3LYP functional with 6-31G basis. These methods are well-known and the results, obtained using them, were in good agreement with the experiment. Also we studied three position of atom location above the nanotube surface. These facts suggest us to use them for our research and quantum-chemical calculations. We studied the mechanism of sorption of Cl, O and F atoms on the external surface of single-walled BC3 arm-chair nanotubes. We defined the optimal geometry of the sorption complexes and obtained the values of the sorption energies. Analysis of the band structure suggests that the band gap is insensitive to adsorption process. The electron density is located near atoms of the surface of the tube. Also we compared our results with others, which have been obtained earlier for pure carbon and boron nanotubes. The most stable adsorption complex has been between boron-carbon nanotube and oxygen atom. So, it suggests us to make a research of oxygen molecule adsorption on the BC3 nanotube surface. We modeled five variants of molecule orientation above the nanotube surface. The most stable sorption complex has been defined between the oxygen molecule and nanotube when the oxygen molecule is located above the nanotube surface perpendicular to the axis of the tube.

Keywords: Boron-carbon nanotubes, nanostructures, nanolayers, quantum-chemical calculations, nanoengineering

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Authors: Manisha Choudhary, Sudarsan Neogi

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Malachite green (MG), an organic basic dye, has been widely used for the dyeing purpose, as well as a fungicide and antiseptic in aquaculture industry to control fish parasites and disease. However, MG has now turned out to be an extremely controversial compound due to its adverse impact on living beings. Due to high toxicity, proper treatment of wastewater containing MG is utmost important. Among different available technologies, adsorption process is one of the most efficient and cost-effective treatment method due to its simplicity of design, ease of operation and regeneration of used materials. Nonetheless, commercial activated carbon is expensive leading the researchers to focus on utilizing natural resources. In the present work, a species of cactus, Opuntia ficus-indica (OFI), was used to develop a highly efficient, low-cost powdered activated carbon by chemical activation using NaOH. The biosorbent was characterized by Fourier-transform infrared spectroscopy, field emission scanning electron microscope, energy-dispersive X-ray spectroscopy, Brunauer–Emmett–Teller (BET) and X-ray diffraction analysis. Batch adsorption studies were performed to remove MG from an aqueous solution as a function of contact time, initial solution pH, initial dye concentration, biosorbent dosages, the presence of salt and temperature. By increasing the initial dye concentration from 100 to 500 mg/l, adsorption capacity increased from 165.45 to 831.58 mg/g. The adsorption kinetics followed the pseudo-second-order model and the chemisorption mechanisms were revealed. The electrostatic attractions and chemical interactions were observed between amino and hydroxyl groups of the biosorbent and amine groups of the dye. The adsorption was solely controlled by film diffusion. Different isotherm models were used to fit the adsorption data. The excellent recovery of adsorption efficiency after the regeneration of biosorbent indicated the high potential of this adsorbent to remove MG from aqueous solution and an excellent cost-effective biosorbent for wide application in wastewater treatment.

Keywords: adsorption, biosorbent, cactus, malachite green

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Authors: Astorga-Trejo Rebeca, Fonseca-Peralta Héctor Manuel, Beltrán-Arredondo Laura Ivonne, Castro-Martínez Claudia

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The use of biomass as feedstock for the production of fuels and other chemicals of interest is an ever-growing accepted option in the way to the development of biorefinery complexes; in the Mexican state of Sinaloa, two million tons of residues from corn crops are produced every year, most of which can be converted to bioethanol and other products through biotechnological conversion using yeast and other microorganisms. Therefore, the objective of this work was to take advantage of corn stover and evaluate its potential as a substrate for the production of second-generation bioethanol (2G), enzymes, and xylitol. To produce bioethanol 2G, an acid-alkaline pretreatment was carried out prior to saccharification and fermentation. The microorganisms used for the production of enzymes, as well as for the production of xylitol, were isolated and characterized in our workgroup. Statistical analysis was performed using Design Expert version 11.0. The results showed that it is possible to obtain 2G bioethanol employing corn stover as a carbon source and Saccharomyces cerevisiae ItVer01 and Candida intermedia CBE002 with yields of 0.42 g and 0.31 g, respectively. It was also shown that C. intermedia has the ability to produce xylitol with a good yield (0.46 g/g). On the other hand, qualitative and quantitative studies showed that the native strains of Fusarium equiseti (0.4 IU/mL - xylanase), Bacillus velezensis (1.2 IU/mL – xylanase and 0.4 UI/mL - amylase) and Penicillium funiculosum (1.5 IU / mL - cellulases) have the capacity to produce xylanases, amylases or cellulases using corn stover as raw material. This study allowed us to demonstrate that it is possible to use corn stover as a carbon source, a low-cost raw material with high availability in our country, to obtain bioproducts of industrial interest, using processes that are more environmentally friendly and sustainable. It is necessary to continue the optimization of each bioprocess.

Keywords: biomass, corn stover, biorefinery, bioethanol 2G, enzymes, xylitol

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Authors: Nonhlanhla Nkosi, Kulsum Kondiah

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The toxicological manifestation of heavy metals motivates interest towards the development of a reliable, eco-friendly biosorption process. With that being said, the aim of the current study was to characterise the EPS from heavy-metal resistant bacteria isolated from acid mine decant on the West Rand, Gauteng, South Africa. To achieve this, six exopolysaccharide (EPS) producing, metal resistant strains (Pb101, Pb102, Pb103, Pb204, Co101, and Ni101) were identified as Bacillus safensis strain NBRC 100820, Bacillus proteolyticus, Micrococcus luteus, Enterobacter sp. Pb204, Bacillus wiedmannii and Bacillus zhangzhouensis, respectively with 16S rRNA sequencing. Thereafter, EPS was extracted using chemical (formaldehyde/NaOH) and physical (ultrasonification) methods followed by physicochemical characterisation of carbohydrate, DNA, and protein contents using chemical assays and spectroscopy (FTIR- Fourier transformed infrared and 3DEEM- three-dimensional excitation-emission matrix fluorescence spectroscopy). EPS treated with formaldehyde/NaOH showed better recovery of macromolecules than ultrasonification. The results of the present study showed that carbohydrates were more abundant than proteins, with carbohydrate and protein concentrations of 8.00 mg/ml and 0.22 mg/ml using chemical method in contrast to 5.00 mg/ml and 0.77 mg/ml using physical method, respectively. The FTIR spectroscopy results revealed that the extracted EPS contained hydroxyl, amide, acyl, and carboxyl groups that corresponded to the aforementioned chemical analysis results, thus asserting the presence of carbohydrates, DNA, polysaccharides, and proteins in the EPS. These findings suggest that identified functional groups of EPS form surface charges, which serve as the binding sites for suspended particles, thus possibly mediating adsorption of divalent cations and heavy metals. Using the extracted EPS in the development of a cost-effective biosorption solution for industrial wastewater treatment is attainable.

Keywords: biosorbent, exopolysaccharides, heavy metals, wastewater treatment

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Authors: Allen Seylani

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Lysosome-dependent autophagy is a nutrient-deprivation-induced evolutionarily conserved intracellular recycling program that sequestrates intracellular cargo into autophagosomes (AP), which then fuse with lysosomes to form autolysosomes (ALs) for cargo digestion. To restore free lysosomes, autophagic lysosome reformation (ALR) is initiated by extrusion of tubular structures from autolysosomes at the final stage of autophagy, in a process called lysosomal tubulation (LT). This project aimed to investigate the molecular mechanism of GCN5L1 in LT and the following lysosomal signaling. GCN5L1 belongs to the BORC multiprotein complexes and is involved in controlling lysosomal trafficking; however, the effect of GCN5L1 on lysosome tubulation remains largely unknown. Genetic ablation of GCN5L1 in the mouse primary hepatocytes showed dramatically increased autolysosomes (ALs), decreased lysosome regeneration and absence of lysosomal tubulation. This phenotype suggests the possibility of disruption in lysosome tubulation, which results in the disturbance of the overall lysosome homeostasis. The formation of tubulars from ALs requires kinesin motor protein KIF5B. Immunoprecipitation was employed and confirmed the interaction of GCN5L1 with the ARL8B-KIF5B complex, which recruited KIF5B to ALs. At the same time, GCN5L1 interacted with WHAMM, which promotes the actin nucleation factor, which brings actin cytoskeleton to ALs and initiates LT. Furthermore, impaired LT in GCN5L1 deficient hepatocytes was restored by overexpression of GCN5L1, and this rescue effect was attenuated by knockdown of KIF5B. Additionally, lysosomal mTORC1 activity was upregulated in GCN5L1-/- hepatocytes, while inhibition of mTORC1 abrogated the GCN5L1 mediated rescue of LT in knockout hepatocytes. Altogether these findings revealed a novel mechanism of ALR, in which a simultaneous interaction of GCN5L1 with KIF5B and WHAMM is required for LT and downstream mTORC1 signaling.

Keywords: autophagy, autolysosome, GCN5L1, lysosome

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Authors: Héctor González Espinosa, Ricardo Ivan Cordova Chávez, Alejandra Contreras Ramos, Itzia Irene Padilla Martínez, José Guadalupe Trujillo Ferrara, Marvin Antonio Soriano Ursúa

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Boronic acids are able to create diester bonds with carbohydrates because of their hydroxyl groups; in nature, there are some organoborates with these characteristics, such as the calcium fructoborate, formed by the union of two fructose molecules and a boron atom, synthesized by plants. In addition, it has been observed that, in animal cells only the compounds with cis-diol functional groups are capable of linking to boric or boronic acids. The formation of these organoboron compounds could impair the physical and chemical properties of the precursors, even their acute toxicity. In this project, two carbohydrate-derived boron-containing compounds from D-fructose and D-arabinose and phenylboronic acid are analyzed by different spectroscopy techniques such as Raman, Infrared with Fourier Transform Infrared (FT-IR), Nuclear Magnetic Resonance (NMR) and X-ray diffraction crystallography to describe their chemical characteristics. Also, an acute toxicity test was performed to determine their LD50 using the Lorke’s method. It was confirmed by multiple spectra the formation of the adducts by the generation of the diester bonds with a β-D-pyranose of fructose and arabinose. The most prominent findings were the presence of signals corresponding to the formation of new bonds, like the stretching of B-O bonds, or the absence of signals of functional groups like the hydroxyls presented in the reagents used for the synthesis of the adducts. The NMR spectra yielded information about the stereoselectivity in the synthesis reaction, observed by the interaction of the protons and their vicinal atoms in the anomeric and second position carbons; but also, the absence of a racemic mix by the finding of just one signal in the range for the anomeric carbon in the 13C NMR spectra of both adducts. The acute toxicity tests by the Lorke’s method showed that the LD50 value for both compounds is 1265 mg/kg. Those results let us to propose these adducts as highly safe agents for further biological evaluation with medical purposes.

Keywords: acute toxicity, adduct, boron, carbohydrate, diester bond

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Authors: A. T. Toci, M. V. B. Zanoni

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The advanced oxidation processes have been defined as destructive technologies treatment of wastewater. These involve the formation of powerful oxidizing agents (usually hydroxyl radical .OH) capable of reacting with organic compounds present in wastewater, transforming damaging substances in CO2 and H2O (mineralization) or other innocuous products. However, the photochemical degradation with singlet oxygen has been little explored as oxidative pathway for the treatment of effluents containing food colorants. The molecular oxygen is an effective suppressor of organic molecules in the triplet excited state. One of the possible results of the physical withdrawal is the formation of singlet oxygen. Studies with singlet oxygen (1O2) show an high reactivity of the excited state of the molecule with olefins, aromatic hydrocarbons and a number of other organic and inorganic compounds. Its reactivity is about 2500 times larger than the oxygen in the ground state. Thus, in this work, it was studied the degradation of some dyes used in food industry (tartrazine, sunset yellow, erythrosine and carmoisine) by singlet oxygen. The sensitizer used for generating the 1O2 was methylene blue, which has a quantum yield generation of 0.50. Samples were prepared in water at a concentration of 5 ppm and irradiated with a sunlight simulator (Newport brand, model no. 67005) by consecutive 8h. The absorption spectra of UV-Vis molecules were made each hour irradiation. The degradation kinetics for each dye was determined using the maximum length of each dye absorption. The analysis by UV-Vis revealed that the processes were very efficient for the colorants sunset yellow and carmoisine. Both presented degradation kinetics of order zero with degradation constants 0.416 and 0.104, respectively. In the case of sunset yellow degradation reached 53% after 7h irradiation, Demonstrating the process efficiency. The erithrosine presented during the period irradiated a oscillating degradation kinetics, which requires further study. In the other hand, tartrazine was stable in the presence of 1O2. The investigation of the dyes degradation products owned degradation by 1O2 are underway, the techniques used for this are MS and NMR. The results of this study will enable the application of the cleanest methods for the treatment of industrial effluents, as there are other non-toxic and polluting molecules to generate 1O2.

Keywords: food colourants, singlet oxygen, degradation, wastewater, oxidative

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Authors: Kyung Suk Cho, Heung Youl Kim

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The analysis of the petrologic characteristics and thermal properties of crushed aggregates for concrete such as granite, gneiss, dolomite, shale and andesite found that rock-forming minerals decided the thermal properties of the aggregates. The thermal expansion coefficients of aggregates containing lots of quartz increased rapidly at 573 degrees due to quartz transition. The mass of aggregate containing carbonate minerals decreased rapidly at 750 degrees due to decarboxylation, while its specific heat capacity increased relatively. The mass of aggregates containing hydrated silicate minerals decreased more significantly, and their specific heat capacities were greater when compared with aggregates containing feldspar or quartz. It is deduced that the hydroxyl group (OH) in hydrated silicate dissolved as its bond became loose at high temperatures. Aggregates containing mafic minerals turned red at high temperatures due to oxidation response. Moreover, the comparison of cooling methods showed that rapid cooling using water resulted in more reduction in aggregate mass than slow cooling at room temperatures. In order to observe the fire resistance performance of concrete composed of the identical but coarse aggregate, mass loss and compressive strength reduction factor at 200, 400, 600 and 800 degrees were measured. It was found from the analysis of granite and gneiss that the difference in thermal expansion coefficients between cement paste and aggregates caused by quartz transit at 573 degrees resulted in thermal stress inside the concrete and thus triggered concrete cracking. The ferromagnesian hydrated silicate in andesite and shale caused greater reduction in both initial stiffness and mass compared with other aggregates. However, the thermal expansion coefficient of andesite and shale was similar to that of cement paste. Since they were low in thermal conductivity and high in specific heat capacity, concrete cracking was relatively less severe. Being slow in heat transfer, they were judged to be materials of high heat capacity.

Keywords: crush-aggregates, fire resistance, thermal expansion, heat transfer

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Authors: Stamatis Zoras, Boris Ceranic, Ashley Redfern

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Green House Gas emissions from domestic properties currently account for a substantial part of the total UK’s carbon emissions and is a priority area for UK to reach zero carbon emissions. However, GHG emissions of urban complexes depend on building, road, structural developments etc surfaces that form urban microclimate. This in turn may further influence renewable energy system power generation that depend on solar or wind potential. Moreover, urban climatic conditions are also influenced by the installation of those power generation systems that may impact their own power generation efficiency. Increased air temperature is attributed to densely installed roof based solar panels that consequently impact their own production efficiency. Installation of roof based solar panels requires adequate guidance to enable housing businesses, councils and organisations to implement sufficient measures for improved power generation in relation to local urban microclimate. How microclimate is affected and how, in return, it affects solar power productivity. Derby Council & Derby Homes have been collecting solar panel power generation data for a large number of properties. The different building areas and system operation performance will be studied against microclimate conditions through time. It is envisaged that the outcomes of the study will support a working up strategy for Derby city to ensure that owned homes would be able to access information and data of solar photo voltaic PV and solar thermal panels potential on social housing, helping residents on low incomes create their own green energy to power their homes and heat their homeshot water.

Keywords: microclimate, solar power, urban climatology, urban morphology

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Authors: M. G. Shehata, S. A. El Sohaimy, Marwa M. Abu-Serie, Nourhan M. Abd El-Aziz

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Probiotic strains can potentially be used as bio-preservatives and functional food supplement. Eight lactic acid bacteria strains (LAB) Lactobacillus brevis NRRL B-4527; Streptococcus thermophilus BLM 58; Pediococcusacidilactici ATCC 8042; Lactobacillus rhamnosus CCUG 1452; Lactobacillus curvatus ATCC 51436; Lactococcuslactis sub sp. lactisDSM 20481; Lactobacillus plantarum DMSZ 20079 and Lactobacillus plantarumTF103 were selected to screen the antioxidant, anticancer potential and probiotic properties. LAB strains exhibited good probiotic, antioxidant properties and showed antagonistic activity against food-borne pathogenic (Bacillus subtilis DB 100 host; Candida albicans ATCCMYA-2876; Clostridium botulinum ATCC 3584; Escherichia coli BA 12296; Klebsiellapneumoniae ATCC12296; Salmonella senftenberg ATCC 8400 and Staphylococcus aureus NCTC 10788). Further, in vitro probiotic properties of eight strains displayed excellent acid tolerance, bile tolerance, simulated gastrointestinal juice tolerance, in vitro adhesion ability for HT-29 cell line. The antioxidant effect of intracellular and cell-free extract of lactic acid bacteria strains was evaluated by various antioxidant assays, namely, resistance to hydrogen peroxide, DPPH radical scavenging, ABTS radical scavenging, and hydroxyl radical scavenging (HRS). The results showed that intracellular and cell-free supernatant of S. Thermophilus BLM 58, L. lactissubsp.lactis DSM 20481, P. acidilactici ATCC 8042, L. brevis NRRL B-4527 strains possess excellent antioxidant capacity. The intracellular of S. Thermophilus BLM 58 and P. acidilactici ATCC 8042 also showed excellent anticancer activity against Caco-2, MCF-7, HepG-2, and PC-3. Antioxidative property of selected lactic acid bacteria strains would be useful in the functional food manufacturing industry. They could beneficially affect the consumer by providing dietary source of antioxidants.

Keywords: anticancer activity, antioxidant activity, functional food, lactic acid bacteria, probiotic

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Authors: Anupama Sahoo, Bongyong Lee, Katia Boniface, Julien Seneschal, Sanjaya K. Sahoo, Tatsuya Seki, Chunyan Wang, Soumen Das, Xianlin Han, Michael Steppie, Sudipta Seal, Alain Taieb, Ranjan J. Perera

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Vitiligo is a common, chronic skin disorder characterized by loss of epidermal melanocytes and progressive depigmentation. Vitiligo has a complex immune, genetic, environmental, and biochemical etiology, but the exact molecular mechanisms of vitiligo development and progression, particularly those related to metabolic control, are poorly understood. Here we characterized the human vitiligo cell line PIG3V and the normal human melanocytes, HEM-l by RNA-sequencing, targeted metabolomics, and shotgun lipidomics. Melanocyte-enriched miR-211, a known metabolic switch in non-pigmented melanoma cells, was severely downregulated in vitiligo cell line PIG3V and skin biopsies from vitiligo patients, while its novel predicted targets transcriptional co-activator PGC1-α (PPARGC1A), ribonucleotide reductase regulatory subunit M2 (RRM2), and serine-threonine protein kinase TAO1 (TAOK1) were reciprocally upregulated. miR-211 binds to PGC1-α 3’UTR locus and represses it. Although mitochondrial numbers were constant, mitochondrial complexes I, II, and IV and respiratory responses were defective in vitiligo cells. Nanoparticle-coated miR-211 partially augmented the oxygen consumption rate in PIG3V cells. The lower oxygen consumption rate, changes in lipid and metabolite profiles, and increased reactive oxygen species production observed in vitiligo cells appear to be partly due to abnormal regulation of miR-211 and its target genes. These genes represent potential biomarkers and therapeutic targets in human vitiligo.

Keywords: metabolism, microRNA, mitochondria, vitiligo

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Authors: Tooba Aslam, Efthalia Chatzisymeon

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UV-assisted irradiation technologies are well-established for water and wastewater treatment. UVC treatments are widely used at large-scale, while UVA irradiation has more often been applied in combination with a catalyst (e.g. TiO₂ or FeSO₄) in smaller-scale systems. A technical issue of these systems is the formation of fouling on the quartz sleeves that houses the lamps. This fouling can prevent complete irradiation, therefore reducing the efficiency of the process. This paper investigates the effects of operational parameters, such as the type of wastewater, irradiation source, H₂O₂ addition, and water pH on fouling formation and, ultimately, the treatment of municipal wastewater. Batch experiments have been performed at lab-scale while monitoring water quality parameters including: COD, TS, TSS, TDS, temperature, pH, hardness, alkalinity, turbidity, TOC, UV transmission, UV₂₅₄ absorbance, and metal concentrations. The residence time of the wastewater in the reactor was 5 days in order to observe any fouling formation on the quartz surface. Over this period, it was observed that chemical oxygen demand (COD) decreased by 30% and 59% during photolysis (Ultraviolet A) and photo-catalysis (UVA/Fe/H₂O₂), respectively. Higher fouling formation was observed with iron-rich and phosphorous-rich wastewater. The highest rate of fouling was developed with phosphorous-rich wastewater, followed by the iron-rich wastewater. Photo-catalysis (UVA/Fe/H₂O₂) had better removal efficiency than photolysis (UVA). This was attributed to the Photo-Fenton reaction, which was initiated under these operational conditions. Scanning electron microscope (SEM) measurements of fouling formed on the quartz sleeves showed that particles vary in size, shape, and structure; some have more distinct structures and are generally larger and have less compact structure than the others. Energy-dispersive X-ray spectroscopy (EDX) results showed that the major metals present in the fouling cake were iron, phosphorous, and calcium. In conclusion, iron-rich wastewaters are more suitable for UV-assisted treatment since fouling formation on quartz sleeves can be minimized by the formation of oxidizing agents during treatment, such as hydroxyl radicals.

Keywords: advanced oxidation processes, photo-fenton treatment, photo-catalysis, wastewater treatment

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Authors: M. M. Hefnawy, A. M. A. Homoda, M. A. Abounassif, A. M. Alanazia, A. Al-Majed, Gamal A. E. Mostafa

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PVC membrane sensors using different approach e.g. ion-pair, ionophore, and Schiff-base has been used as testing membrane sensor. Analytical applications of membrane sensors for direct measurement of variety of different ions in complex biological and environmental sample are reported. The most important step of such PVC membrane sensor is the sensing active material. The potentiometric sensors have some outstanding advantages including simple design, operation, wide linear dynamic range, relative fast response time, and rotational selectivity. The analytical applications of these techniques to pharmaceutical compounds in dosage forms are also discussed. The construction and electrochemical response characteristics of Poly (vinyl chloride) membrane sensors for moxifloxacin HCl (MOX) are described. The sensing membranes incorporate ion association complexes of moxifloxacin cation and sodium tetraphenyl borate (NaTPB) (sensor 1), phosphomolybdic acid (PMA) (sensor 2) or phosphotungstic acid (PTA) (sensor 3) as electroactive materials. The sensors display a fast, stable and near-Nernstian response over a relative wide moxifloxacin concentration range (1 ×10-2-4.0×10-6, 1 × 10-2-5.0×10-6, 1 × 10-2-5.0×10-6 M), with detection limits of 3×10-6, 4×10-6 and 4.0×10-6 M for sensor 1, 2 and 3, respectively over a pH range of 6.0-9.0. The sensors show good discrimination of moxifloxacin from several inorganic and organic compounds. The direct determination of 400 µg/ml of moxifloxacin show an average recovery of 98.5, 99.1 and 98.6 % and a mean relative standard deviation of 1.8, 1.6 and 1.8% for sensors 1, 2, and 3 respectively. The proposed sensors have been applied for direct determination of moxifloxacin in some pharmaceutical preparations. The results obtained by determination of moxifloxacin in tablets using the proposed sensors are comparable favorably with those obtained using the US Pharmacopeia method. The sensors have been used as indicator electrodes for potentiometric titration of moxifloxacin.

Keywords: potentiometry, PVC, membrane sensors, ion-pair, ionophore, schiff-base, moxifloxacin HCl, sodium tetraphenyl borate, phosphomolybdic acid, phosphotungstic acid

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Authors: А. I. Dovgyalo, S. O. Nekrasova, D. V. Sarmin, A. A. Shimanov, D. A. Uglanov

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Usually liquefied natural gas (LNG) gasification is performed due to atmospheric heat. In order to produce a liquefied gas a sufficient amount of energy is to be consumed (about 1 kW∙h for 1 kg of LNG). This study offers a number of solutions, allowing using a cold energy of LNG. In this paper it is evaluated the application turbines installed behind the evaporator in LNG complex due to its work additional energy can be obtained and then converted into electricity. At the LNG consumption of G=1000kg/h the expansion work capacity of about 10 kW can be reached. Herewith-open Rankine cycle is realized, where a low capacity cryo-pump (about 500W) performs its normal function, providing the cycle pressure. Additionally discussed an application of Stirling engine within the LNG complex also gives a possibility to realize cold energy. Considering the fact, that efficiency coefficient of Stirling engine reaches 50 %, LNG consumption of G=1000 kg/h may result in getting a capacity of about 142 kW of such a thermal machine. The capacity of the pump, required to compensate pressure losses when LNG passes through the hydraulic channel, will make 500 W. Apart from the above-mentioned converters, it can be proposed to use thermoelectric generating packages (TGP), which are widely used now. At present, the modern thermoelectric generator line provides availability of electric capacity with coefficient of efficiency up to 15%. In the proposed complex, it is suggested to install the thermoelectric generator on the evaporator surface is such a way, that the cold end is contacted with the evaporator’s surface, and the hot one – with the atmosphere. At the LNG consumption of G=1000 kgг/h and specified coefficient of efficiency the capacity of the heat flow Qh will make about 32 kW. The derivable net electric power will be P=4,2 kW, and the number of packages will amount to about 104 pieces. The carried out calculations demonstrate the research perceptiveness in this field of propulsion plant development, as well as allow realizing the energy saving potential with the use of liquefied natural gas and other cryogenics technologies.

Keywords: cold energy, gasification, liquefied natural gas, electricity

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Authors: G. Wagner, R. Herrmann

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Cytotoxic platinum compounds play a major role in the chemotherapy of a large number of human cancers. However, due to the severe side effects for the patient and other problems associated with their use, there is a need for the development of more efficient drugs and new methods for their selective delivery to the tumours. One way to achieve the latter could be in the use of nanoparticular substrates that can adsorb or chemically bind the drug. In the cell, the drug is supposed to be slowly released, either by physical desorption or by dissolution of the particle framework. Ideally, the cytotoxic properties of the platinum drug unfold only then, in the cancer cell and over a longer period of time due to the gradual release. In this paper, we report on our first steps in this direction. The binding properties of a series of cytotoxic Pt(II) oxadiazoline compounds to mesoporous silica particles has been studied by NMR and UV/vis spectroscopy. High loadings were achieved when the Pt(II) compound was relatively polar, and has been dissolved in a relatively nonpolar solvent before the silica was added. Typically, 6-10 hours were required for complete equilibration, suggesting the adsorption did not only occur to the outer surface but also to the interior of the pores. The untreated and Pt(II) loaded particles were characterised by C, H, N combustion analysis, BET/BJH nitrogen sorption, electron microscopy (REM and TEM) and EDX. With the latter methods we were able to demonstrate the homogenous distribution of the Pt(II) compound on and in the silica particles, and no Pt(II) bulk precipitate had formed. The in vitro cytotoxicity in a human cancer cell line (HeLa) has been determined for one of the new platinum compounds adsorbed to mesoporous silica particles of different size, and compared with the corresponding compound in solution. The IC50 data are similar in all cases, suggesting that the release of the Pt(II) compound was relatively fast and possibly occurred before the particles reached the cells. Overall, the platinum drug is chemically stable on silica and retained its activity upon prolonged storage.

Keywords: cytotoxicity, mesoporous silica, nanoparticles, platinum compounds

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Authors: Atif Zafar Khan, Swarnendra Singh, Imrana Naseem

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Breast cancer is one of the most frequent malignancies in women worldwide and a leading cause of cancer-related deaths among women. Therefore, there is a need to identify new chemotherapeutic strategies for cancer treatment. Unlike normal cells, cancer cells contain elevated copper levels which play an integral role in angiogenesis. Copper is an important metal ion associated with the chromatin DNA, particularly with guanine. Thus, targeting copper via copper-specific chelators in cancer cells can serve as effective anticancer strategy. Keeping in view these facts, we evaluated the anticancer activity and copper-dependent cytotoxic effect of coumestrol (phytoestrogen in soybean products) in breast cancer MCF-7 cells. Coumestrol inhibited proliferation and induced apoptosis in MCF-7 cells, which was prevented by copper chelator neocuproine and ROS scavengers. Coumestrol treatment induced ROS generation coupled to DNA fragmentation, up-regulation of p53/p21, cell cycle arrest at G1/S phase, mitochondrial membrane depolarization and caspases 9/3 activation. All these effects were suppressed by ROS scavengers and neocuproine. These results suggest that coumestrol targets elevated copper for redox cycling to generate ROS leading to DNA fragmentation. DNA damage leads to p53 up-regulation which directs the cell cycle arrest at G1/S phase and promotes caspase-dependent apoptosis of MCF-7 cells. In conclusion, coumestrol induces pro-oxidant cell death by chelating cellular copper to produce copper-coumestrol complexes that engages in redox cycling in breast cancer cells. Thus, targeting elevated copper levels might be a potential therapeutic strategy for selective cytotoxic action against malignant cells.

Keywords: apoptosis, breast cancer, copper chelation, coumestrol, reactive oxygens species, redox cycling

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Authors: Bartlomiej S. Witkowski, Lukasz Wachnicki, Sylwia Gieraltowska, Rafal Pietruszka, Marek Godlewski

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Zinc oxide is extensively studied II-VI semiconductor with a direct energy gap of about 3.37 eV at room temperature and high transparency in visible light spectral region. Due to these properties, ZnO is an attractive material for applications in photovoltaic, electronic and optoelectronic devices. ZnO nanorods, due to a well-developed surface, have potential of applications in sensor technology and photovoltaics. In this work we present a new inexpensive method of the ultra-fast growth of ZnO nanorods from the aqueous solution. This environment friendly and fully reproducible method allows growth of nanorods in few minutes time on various substrates, without any catalyst or complexing agent. Growth temperature does not exceed 50ºC and growth can be performed at atmospheric pressure. The method is characterized by simplicity and allows regulation of size of the ZnO nanorods in a large extent. Moreover the method is also very safe, it requires organic, non-toxic and low-price precursors. The growth can be performed on almost any type of substrate through the homo-nucleation as well as hetero-nucleation. Moreover, received nanorods are characterized by a very high quality - they are monocrystalline as confirmed by XRD and transmission electron microscopy. Importantly oxygen vacancies are not found in the photoluminescence measurements. First results for obtained by us ZnO nanorods in sensor applications are very promising. Resistance UV sensor, based on ZnO nanorods grown on a quartz substrates shows high sensitivity of 20 mW/m2 (2 μW/cm2) for point contacts, especially that the results are obtained for the nanorods array, not for a single nanorod. UV light (below 400 nm of wavelength) generates electron-hole pairs, which results in a removal from the surfaces of the water vapor and hydroxyl groups. This reduces the depletion layer in nanorods, and thus lowers the resistance of the structure. The so-obtained sensor works at room temperature and does not need the annealing to reset to initial state. Details of the technology and the first sensors results will be presented. The obtained ZnO nanorods are also applied in simple-architecture photovoltaic cells (efficiency over 12%) in conjunction with low-price Si substrates and high-sensitive photoresistors. Details informations about technology and applications will be presented.

Keywords: hydrothermal method, photoresistor, photovoltaic cells, ZnO nanorods

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Authors: Özge Alptoğa, Nuray Uçar, Nilgün Karatepe Yavuz, Ayşen Önen

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Sulfur dioxide (SO₂) is a very toxic air pollutant gas and it causes the greenhouse effect, photochemical smog, and acid rain, which threaten human health severely. Thus, the capture of SO₂ gas is very important for the environment. Graphene which is two-dimensional material has excellent mechanical, chemical, thermal properties, and many application areas such as energy storage devices, gas adsorption, sensing devices, and optical electronics. Further, graphene oxide (GO) is examined as a good adsorbent because of its important features such as functional groups (epoxy, carboxyl and hydroxyl) on the surface and layered structure. The SO₂ adsorption properties of the fibers are usually investigated on carbon fibers. In this study, potential adsorption capacity of GO fibers was researched. GO dispersion was first obtained with Hummers’ method from graphite, and then GO fibers were obtained via wet spinning process. These fibers were converted into a disc shape, dried, and then subjected to SO₂ gas adsorption test. The SO₂ gas adsorption capacity of GO fiber discs was investigated in the fields of utilization of different coagulation baths and reduction by hydrazine hydrate. As coagulation baths, single and triple baths were used. In single bath, only ethanol and CaCl₂ (calcium chloride) salt were added. In triple bath, each bath has a different concentration of water/ethanol and CaCl₂ salt, and the disc obtained from triple bath has been called as reference disk. The fibers which were produced with single bath were flexible and rough, and the analyses show that they had higher SO₂ adsorption capacity than triple bath fibers (reference disk). However, the reduction process did not increase the adsorption capacity, because the SEM images showed that the layers and uniform structure in the fiber form were damaged, and reduction decreased the functional groups which SO₂ will be attached. Scanning Electron Microscopy (SEM), Fourier Transform Infrared Spectroscopy (FTIR), X-Ray Diffraction (XRD) analyzes were performed on the fibers and discs, and the effects on the results were interpreted. In the future applications of the study, it is aimed that subjects such as pH and additives will be examined.

Keywords: coagulation bath, graphene oxide fiber, reduction, SO2 gas adsorption

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Authors: Hossein Tavallali, Mohammad Ali Karimi, Gohar Deilamy-Rad

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In this study, a new type of alumina-coated magnetite nanoparticles (Fe3O4/Al2O3 NPs) with sodium dodecyl sulfate- 1-(2-pyridylazo)-2-naphthol (SDS-PAN) as a new sorbent solid phase extraction (SPE) has been successfully synthesized and applied for preconcentration and separation of Cd and Pb in environmental samples. Compared with conventional SPE methods, the advantages of this new magnetic Mixed Hemimicelles Solid-Phase Extraction Procedure (MMHSPE) still include easy preparation and regeneration of sorbents, short times of sample pretreatment, high extraction yields, and high breakthrough volumes. It shows great analytical potential in preconcentration of Cd and Pb compounds from large volume water samples. Due to the high surface area of these new sorbents and the excellent adsorption capacity after surface modification by SDS-PAN, satisfactory concentration factor and extraction recoveries can be produced with only 0.05 g Fe3O4/Al2O3 NPs. The metals were eluted with 3mL HNO3 2 mol L-1 directly and detected with the detection system Flame Atomic Absorption Spectrometry (FAAS). Various influencing parameters on the separation and preconcentration of trace metals, such as the amount of PAN, pH value, sample volume, standing time, desorption solvent and maximal extraction volume, amount of sorbent and concentration of eluent, were studied. The detection limits of this method for Cd and Pb were 0.3 and 0.7 ng mL−1 and the R.S.D.s were 3.4 and 2.8% (C = 28.00 ng mL-1, n = 6), respectively. The preconcentration factor of the modified nanoparticles was 166.6. The proposed method has been applied to the determination of these metal ions at trace levels in soil, river, tap, mineral, spring and wastewater samples with satisfactory results.

Keywords: Alumina-coated magnetite nanoparticles, Magnetic Mixed Hemimicell Solid-Phase Extraction, Cd and Pb, soil sample

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Authors: Dmytro Symak

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Drying is a complex technologic, thermal and energy process. Energy cost of drying processes in many cases is the most costly stage of production, and can be over 50% of total costs. As we know, in Ukraine over 85% of Portland cement is produced moist, and the finished product energy costs make up to almost 60%. During the wet cement production, energy costs make up over 5500 kJ / kg of clinker, while during the dry only 3100 kJ / kg, that is, switching to a dry Portland cement will allow result into double cutting energy costs. Therefore, to study raw materials drying process in the manufacture of Portland cement is very actual task. The fine ferrous materials drying (small pyrites, red mud, clay Kyoko) is recommended to do by filtration method, that is one of the most intense. The essence of filtration method drying lies in heat agent filtering through a stationary layer of wet material, which is located on the perforated partition, in the "layer-dispersed material - perforated partition." For the optimum drying purposes, it is necessary to establish the dependence of pressure loss in the layer of dispersed material, and the values of heat and mass transfer, depending on the speed of the gas flow filtering. In our research, the experimentally determined pressure loss in the layer of dispersed material was generalized based on dimensionless complexes in the form and coefficients of heat exchange. We also determined the relation between the coefficients of mass and heat transfer. As a result of theoretic and experimental investigations, it was possible to develop a methodology for calculating the optimal parameters for the thermal agent and the main parameters for the filtration drying installation. The comparison of calculated by known operating expenses methods for the process of small pyrites drying in a rotating drum and filtration method shows to save up to 618 kWh per 1,000 kg of dry material and 700 kWh during filtration drying clay.

Keywords: drying, cement, heat and mass transfer, filtration method

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Authors: Aleya Ferdausi, Meriel Jones, Anthony Halls

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The Amaryllidaceae genus Narcissus contains secondary metabolites, which are important sources of bioactive compounds such as pharmaceuticals indicating that their biological activity extends from the native plant to humans. Transcriptome analysis (RNA-seq) is an effective platform for the identification and functional characterization of candidate genes as well as to identify genes encoding uncharacterized enzymes. The biotechnological production of secondary metabolites in plant cell or organ cultures has become a tempting alternative to the extraction of whole plant material. The biochemical pathways for the production of secondary metabolites require primary metabolites to undergo a series of modifications catalyzed by enzymes such as cytochrome P450s, methyltransferases, glycosyltransferases, and acyltransferases. Differential gene expression analysis of Narcissus was obtained from two conditions, i.e. field and in vitro callus. Callus was obtained from modified MS (Murashige and Skoog) media supplemented with growth regulators and twin-scale explants from Narcissus cv. Carlton bulb. A total of 2153 differentially expressed transcripts were detected in Narcissus bulb and in vitro callus, and 78.95% of those were annotated. It showed the expression of genes involved in the biosynthesis of alkaloids were present in both conditions i.e. cytochrome P450s, O-methyltransferase (OMTs), NADP/NADPH dehydrogenases or reductases, SAM-synthetases or decarboxylases, 3-ketoacyl-CoA, acyl-CoA, cinnamoyl-CoA, cinnamate 4-hydroxylase, alcohol dehydrogenase, caffeic acid, N-methyltransferase, and NADPH-cytochrome P450s. However, cytochrome P450s and OMTs involved in the later stage of Amaryllidaceae alkaloids biosynthesis were mainly up-regulated in field samples. Whereas, the enzymes involved in initial biosynthetic pathways i.e. fructose biphosphate adolase, aminotransferases, dehydrogenases, hydroxyl methyl glutarate and glutamate synthase leading to the biosynthesis of precursors; tyrosine, phenylalanine and tryptophan for secondary metabolites were up-regulated in callus. The knowledge of probable genes involved in secondary metabolism and their regulation in different tissues will provide insight into the Narcissus plant biology related to alkaloid production.

Keywords: narcissus, callus, transcriptomics, secondary metabolites

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Authors: Nitin Kumar

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Purpose: The current research work focuses mainly on evolving a delivery system for ginseng extract (GE), which in turn will ameliorate the neuroprotective potential by means of enhancing the ginsenoside (Rb1) bio-availability (BA). For more noteworthy enhancement in oral bioavailability (OBA) along with pharmacological properties, the drug carriers’ performance can be strengthened by utilizing phytosomes-loaded microspheres (PM) delivery system. Methods: For preparing the disparate phytosome complexes (F1, F2, and F3), an aqueous extract of ginseng roots (GR) along with phospholipids were reacted in disparate ratio. Considering the outcomes, F3 formulation (spray-dried) was chosen for preparing the phytosomes powder (PP), PM, and extract microspheres (EM). PM was made by means of loading of F3 into Gum Arabic (GA) in addition to maltodextrin polymer mixture, whereas EM was prepared by means of the addition of extract directly into the same polymer mixture. For investigating the neuroprotective effect (NPE) in addition to their pharmacokinetic (PK) properties, PP, PM, and EM formulations were assessed. Results: F3 formulation gave enhanced entrapment efficiency (EE) (i.e., 50.61%) along with good homogeneity of spherical shaped particle size (PS) (42.58 ± 1.4 nm) with least polydispersity index (PDI) (i.e., 0.193 ± 0.01). The sustained release (up to 24 h) of ginsenoside Rb1 (GRb1) is revealed by the dissolution study of PM. A significantly (p < 0.05) greater anti-oxidant (AO) potential of PM can well be perceived as of the diminution in the lipid peroxidase level in addition to the rise in the glutathione superoxide dismutase (SOD) in addition to catalase levels. It also showed a greater neuroprotective potential exhibiting significant (p < 0.05) augmentation in the nociceptive threshold together with the diminution in damage to nerves. A noteworthy enhancement in the relative BA (157.94%) of GRb1 through the PM formulation can well be seen in the PK studies. Conclusion: It is exhibited that the PM system is an optimistic and feasible strategy to enhance the delivery of GE for the effectual treatment of neuropathic pain.

Keywords: ginseng, neuropathic, phytosome, pain

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Authors: Moloud Torkandam

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Any cities must be designed and built in a way that minimizes their need for fossil fuel. Undoubtedly, the necessity of accepting this principle in the previous eras is undeniable with respect to the mode of constructions. Perhaps only due to the great diversity of materials and new technologies in the contemporary era, such a principle in buildings has been forgotten. The question of optimizing energy consumption in buildings has attracted a great deal of attention in many countries and, in this way, they have been able to cut down the consumption of energy up to 30 percent. The energy consumption is remarkably higher than global standards in our country, and the most important reason is the undesirable state of buildings from the standpoint of energy consumption. In addition to providing the means to protect the natural and fuel resources for the future generations, reducing the use of fossil energies may also bring about desirable outcomes such as the decrease in greenhouse gases (whose emissions cause global warming, the melting of polar ice, the rise in sea level and the climatic changes of the planet earth), the decrease in the destructive effects of contamination in residential complexes and especially urban environments and preparation for national self-sufficiency and the country’s independence and preserving national capitals. This research realize that in this modern day and age, living sustainably is a pre-requisite for ensuring a bright future and high quality of life. In acquiring this living standard, we will maintain the functions and ability of our environment to serve and sustain our livelihoods. Electricity is now an integral part of modern life, a basic necessity. In the provision of electricity, we are committed to respecting the environment by reducing the use of fossil fuels through the use of proven technologies that use local renewable and natural resources as its energy source. As far as this research concerned it is completely necessary to work on different type of energy producing such as solar and CPVT system.

Keywords: energy, photovoltaic, termal system, solar energy, CPVT

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Authors: Nalan Kaya, Gonca Ozan, Elif Erdem, Neriman Colakoglu, Enver Ozan

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The toxic effects of tobacco smoke exposure have been detected in numerous studies. Ellagic acid (EA), (2,3,7,8-tetrahydroxy [1]-benzopyranol [5,4,3-cde] benzopyran 5,10-dione), a natural phenolic lactone compound, is found in various plant species including pomegranate, grape, strawberries, blackberries and raspberries. Similar to the other effective antioxidants, EA can safely interact with the free radicals and reduces oxidative stress through the phenolic ring and hydroxyl components in its structure. The aim of the present study was to examine the protective effects of ellagic acid against oxidative damage on lung tissues of rats induced by tobacco smoke. Twenty-four male adult (8 weeks old) Spraque-Dawley rats were divided randomly into 4 equal groups: group I (Control), group II (Tobacco smoke), group III (Tobacco smoke + corn oil) and group IV (Tobacco smoke + ellagic acid). The rats in group II, III and IV, were exposed to tobacco smoke 1 hour twice a day for 12 weeks. In addition to tobacco smoke exposure, 12 mg/kg ellagic acid (dissolved in corn oil), was applied to the rats in group IV by oral gavage. Equal amount of corn oil used in solving ellagic acid was applied to the rats by oral gavage in group III. At the end of the experimental period, rats were decapitated. Lung tissues and blood samples were taken. The lung slides were stained by H&E and Masson’s Trichrome methods. Also, galactin-3 stain was applied. Biochemical analyzes were performed. Vascular congestion and inflammatory cell infiltration in pulmonary interstitium, thickness in interalveolar septum, cytoplasmic vacuolation in some macrophages and galactin-3 positive cells were observed in histological examination of tobacco smoke group. In addition to these findings, hemorrhage in pulmonary interstitium and bronchial lumen was detected in tobacco smoke + corn oil group. Reduced vascular congestion and hemorrhage in pulmoner interstitium and rarely thickness in interalveolar septum were shown in tobacco smoke + EA group. Compared to group-I, group-II GSH level was decreased and MDA level was increased significantly. Nevertheless group-IV GSH level was higher and MDA level was lower than group-II. The results indicate that ellagic acid could protect the lung tissue from the tobacco smoke harmful effects.

Keywords: ellagic acid, lung, rat, tobacco smoke

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Authors: F. Pires, V. Geraldo, O. N. Oliveira Jr., M. Raposo

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Catechins are powerful antioxidants which have attractive properties useful for tumor therapy. Considering their antioxidant activity, these molecules can act as a scavenger of the reactive oxygen species (ROS), alleviating the damage of cell membrane induced by oxidative stress. The complexity and dynamic nature of the cell membrane compromise the analysis of the biophysical interactions between drug and cell membrane and restricts the transport or uptake of the drug by intracellular targets. To avoid the cell membrane complexity, we used biomimetic systems as liposomes and Langmuir monolayers to study the interaction between catechin and membranes at the molecular level. Liposomes were formed after the dispersion of anionic 1,2-dipalmitoyl-sn-glycero-3-[phospho-rac-(1-glycerol)(sodium salt) (DPPG) phospholipids in an aqueous solution, which mimic the arrangement of lipids in natural cell membranes and allows the entrapment of catechins. Langmuir monolayers were formed after dropping amphiphilic molecules, DPPG phospholipids, dissolved in an organic solvent onto the water surface. In this work, we mixed epigallocatechin-3-gallate (EGCG) with DPPG liposomes and exposed them to ultra-violet radiation in order to evaluate the antioxidant potential of these molecules against oxidative stress induced by radiation. The presence of EGCG in the mixture decreased the rate of lipid peroxidation, proving that EGCG protects membranes through the quenching of the reactive oxygen species. Considering the high amount of hydroxyl groups (OH groups) on structure of EGCG, a possible mechanism to these molecules interact with membrane is through hydrogen bonding. We also investigated the effect of EGCG at various concentrations on DPPG Langmuir monolayers. The surface pressure isotherms and infrared reflection-absorption spectroscopy (PM-IRRAS) results corroborate with absorbance results preformed on liposome-model, showing that EGCG interacts with polar heads of the monolayers. This study elucidates the physiological action of EGCG which can be incorporated in lipid membrane. These results are also relevant for the improvement of the current protocols used to incorporate catechins in drug delivery systems.

Keywords: catechins, lipid membrane, anticancer agent, molecular interactions

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Authors: N. Azouaou, H. Mokaddem, D. Senadjki, K. Kedjit, Z. Sadaoui

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Introduction: Water contamination caused by dye industries, including food, leather, textile, plastic, cosmetics, paper-making, printing and dye synthesis, has caused more and more attention, since most dyes are harmful to human being and environments. Untreated coffee grounds were used as a high-efficiency adsorbent for the removal of a cationic dye (methylene blue, MB) from aqueous solution. Characterization of the adsorbent was performed using several techniques such as SEM, surface area (BET), FTIR and pH zero charge. The effects of contact time, adsorbent dose, initial solution pH and initial concentration were systematically investigated. Results showed the adsorption kinetics followed the pseudo-second-order kinetic model. Langmuir isotherm model is in good agreement with the experimental data as compared to Freundlich and D–R models. The maximum adsorption capacity was found equal to 52.63mg/g. In addition, the possible adsorption mechanism was also proposed based on the experimental results. Experimental: The adsorption experiments were carried out in batch at room temperature. A given mass of adsorbent was added to methylene blue (MB) solution and the entirety was agitated during a certain time. The samples were carried out at quite time intervals. The concentrations of MB left in supernatant solutions after different time intervals were determined using a UV–vis spectrophotometer. The amount of MB adsorbed per unit mass of coffee grounds (qt) and the dye removal efficiency (R %) were evaluated. Results and Discussion: Some chemical and physical characteristics of coffee grounds are presented and the morphological analysis of the adsorbent was also studied. Conclusions: The good capacity of untreated coffee grounds to remove MB from aqueous solution was demonstrated in this study, highlighting its potential for effluent treatment processes. The kinetic experiments show that the adsorption is rapid and maximum adsorption capacities qmax= 52.63mg/g achieved in 30min. The adsorption process is a function of the adsorbent concentration, pH and metal ion concentration. The optimal parameters found are adsorbent dose m=5g, pH=5 and ambient temperature. FTIR spectra showed that the principal functional sites taking part in the sorption process included carboxyl and hydroxyl groups.

Keywords: adsorption, methylene blue, coffee grounds, kinetic study

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Authors: Titus A. Beu

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Many modern gene-delivery protocols rely on condensed complexes of DNA with polycations to introduce the genetic payload into cells by endocytosis. In particular, polyethyleneimine (PEI) stands out by a high buffering capacity (enabling the efficient condensation of DNA) and relatively simple fabrication. Realistic computational studies can offer essential insights into the formation process of DNA-PEI polyplexes, providing hints on efficient designs and engineering routes. We present comprehensive computational investigations of solvated PEI and DNA-PEI polyplexes involving calculations at three levels: ab initio, all-atom (AA), and coarse-grained (CG) molecular mechanics. In the first stage, we developed a rigorous AA CHARMM (Chemistry at Harvard Macromolecular Mechanics) force field (FF) for PEI on the basis of accurate ab initio calculations on protonated model pentamers. We validated this atomistic FF by matching the results of extensive molecular dynamics (MD) simulations of structural and dynamical properties of PEI with experimental data. In a second stage, we developed a CG MARTINI FF for PEI by Boltzmann inversion techniques from bead-based probability distributions obtained from AA simulations and ensuring an optimal match between the AA and CG structural and dynamical properties. In a third stage, we combined the developed CG FF for PEI with the standard MARTINI FF for DNA and performed comprehensive CG simulations of DNA-PEI complex formation and condensation. Various technical aspects which are crucial for the realistic modeling of DNA-PEI polyplexes, such as options of treating electrostatics and the relevance of polarizable water models, are discussed in detail. Massive CG simulations (with up to 500 000 beads) shed light on the mechanism and provide time scales for DNA polyplex formation independence of PEI chain size and protonation pattern. The DNA-PEI condensation mechanism is shown to primarily rely on the formation of DNA bundles, rather than by changes of the DNA-strand curvature. The gained insights are expected to be of significant help for designing effective gene-delivery applications.

Keywords: DNA condensation, gene-delivery, polyethylene-imine, molecular dynamics.

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Authors: Mouna Baassi, Mohamed Moussaoui, Sanchaita Rajkhowa, Hatim Soufi, Said Belaaouad

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The objective of this paper is to address the challenging task of targeting Human Immunodeficiency Virus type 1 Reverse Transcriptase (HIV-1 RT) in the treatment of AIDS. Reverse Transcriptase inhibitors (RTIs) have limitations due to the development of Reverse Transcriptase mutations that lead to treatment resistance. In this study, a combination of statistical analysis and bioinformatics tools was adopted to develop a mathematical model that relates the structure of compounds to their inhibitory activities against HIV-1 Reverse Transcriptase. Our approach was based on a series of compounds recognized for their HIV-1 RT enzymatic inhibitory activities. These compounds were designed via software, with their descriptors computed using multiple tools. The most statistically promising model was chosen, and its domain of application was ascertained. Furthermore, compounds exhibiting comparable biological activity to existing drugs were identified as potential inhibitors of HIV-1 RT. The compounds underwent evaluation based on their chemical absorption, distribution, metabolism, excretion, toxicity properties, and adherence to Lipinski's rule. Molecular docking techniques were employed to examine the interaction between the Reverse Transcriptase (Wild Type and Mutant Type) and the ligands, including a known drug available in the market. Molecular dynamics simulations were also conducted to assess the stability of the RT-ligand complexes. Our results reveal some of the new compounds as promising candidates for effectively inhibiting HIV-1 Reverse Transcriptase, matching the potency of the established drug. This necessitates further experimental validation. This study, beyond its immediate results, provides a methodological foundation for future endeavors aiming to discover and design new inhibitors targeting HIV-1 Reverse Transcriptase.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation, reverse transcriptase inhibitors, HIV type 1

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Authors: Matthew Ocheleka Itodo, Ogo Agbo Ogo, Agnes Ogbene Abutu, Bawa Inalegwu

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Hyperlipidemia is characterised by elevated serum total cholesterol and low density and very low-density lipoprotein cholesterol and decreased high-density lipoprotein are the risk factor for coronary heart diseases. There are claims by traditional medicine practitioners in Nigeria that Moringa oleifera plants are used for the treatment of cardiovascular diseases, but it appears there is no scientific research and, publication or documented work to verify these claims. This study aimed to determine the effect of methanol root extracts of Moringa oleifera on Lipid profile, Atherogenic indices and 3 hydroxyl 3 methylglutaryl Coenzyme A reductase activity of poloxamer 407-induced hyperlipidemic rats. The animals were grouped into 8; Group 1: Normal control, Group 2: Hyperlipidemic control. Groups 2 to 8 were induced with Poloxamer 407 1000 mg/Kg body weight. However, group 3 were treated with standard drugs (atorvastatin). Group 4 was treated with crude extract, and groups 5 to 8 were treated with purified fractions from column chromatography. The preliminary antihyperlipidemic study showed Methanol root extract at 200 mg/kg body weight significantly (p≤0.05) decreased total cholesterol, low-density lipoprotein, triacylglyceride, 3 hydroxyls 3 methylglutaryl Coenzyme A reductase, and increase high-density lipoprotein of hyperlipidemic treated groups. Screening the extracts for the most potent anti-hyperlipidemic activity reveals that fraction 1 of Total Cholesterol and Fraction 3 of Triacylglyceride have the highest percentage reduction of 56% and 51%, respectively. The atherogenic risk factor of all induced treated rats shows a significant (p<0.05) decrease in levels of Castelli’s risk index II, atherogenic index of plasma and a significant (p<0.05) higher level of Castelli’s risk index I ratio. The study shows that the methanol extract of root possesses antihyperlipidemic effects and may explain why it has been found to be useful in the management of cardiovascular diseases by traditional medicine practitioners.

Keywords: hyperlipidemia, moringa oleifera, poloxamer 407, lipid profile

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Authors: Nazlı Çetindağ, Pelin Yılmaz Çetiner, Metin Mert İlgün, Emine Birci, Gizemnur Yıldız Uysal, Özcan Hatipoğlu, Ehsan Tuzcuoğlu, Gökhan Sır

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Water scarcity is an unavoidable issue impacting an increasing number of individuals daily, representing a global crisis stemming from swift population growth, urbanization, and excessive resource exploitation. Consequently, solutions that involve the reclamation of wastewater are considered essential. In this context, household wastewater, categorized as greywater, plays a significant role in freshwater used for residential purposes and is attributed to washing. This type of wastewater comprises diverse elements, including organic substances, soaps, detergents, solvents, biological components, and inorganic elements such as certain metal ions and particles. The physical characteristics of wastewater vary depending on its source, whether commercial, domestic, or from a hospital setting. Consequently, the treatment strategy for this wastewater type necessitates comprehensive investigation and appropriate handling. The advanced oxidation process (AOP) emerges as a promising technique associated with the generation of reactive hydroxyl radicals highly effective in oxidizing organic pollutants. This method takes precedence over others like coagulation, flocculation, sedimentation, and filtration due to its avoidance of undesirable by-products. In the current study, the focus was on exploring the feasibility of the AOP for treating actual household wastewater. To achieve this, a laboratory-scale device was designed to effectively target the formed radicals toward organic pollutants, resulting in lower organic compounds in wastewater. Then, the number of microorganisms present in treated wastewater, in addition to the chemical content of the water, was analyzed to determine whether the lab-scale device eliminates microbial accumulation with AOP. This was also an important parameter since microbes can indirectly affect human health and machine hygiene. To do this, water samples were taken from treated and untreated conditions and then inoculated on general purpose agar to track down the total plate count. Analysis showed that AOP might be an option to treat household wastewater and lower microorganism growth.

Keywords: usage of household water, advanced oxidation process, water reuse, modelling

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