Search results for: inorganic compound

Authors: Javad Hesari, Tahereh Donyatalab, Sodeif Azadmard Damirchi, Reza Rezaii Mokaram, Abbas Rafat

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The main objective of this research was to increase shelf life of stirred yoghurt by adding chitosan as a naturally antimicrobial compound. Chitosan were added at different concentrations (0.1, 0.3 and 0.6%) to the stirred yoghurt. Samples were stored at refrigerator and room temperature for 3 weeks and tested with respect of microbial properties (counts of starter bacteria, mold and yeast, coliforms and E. coli). Starter bacteria and yeast counts in samples containing chitosan was significantly (p<0.05) lower than those in control samples and its antibacterial and anti-yeast effects increased with increasing concentration of chitosan. The lowest counts of starter bacteria and yeast were observed at samples whit 0.6% of chitosan. The Results showed Chitosan had a positive effect on increasing shelf life and controlling of yeasts and therefore can be used as a natural preservative in stirred yogurt.

Keywords: chitosan, natural preservative, stirred yoghurt, self-life

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Authors: K. G. R. M. Jayathilake, S. Rudra

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Wood degradation in hot compressed water is modeled with a Computational Fluid Dynamics (CFD) code using cellulose, xylan, and lignin as model compounds. Model compounds are reacted under catalyst-free conditions in a temperature range from 250 to 370 °C. Using a simplified reaction scheme where water soluble products, methanol soluble products, char like compounds and gas are generated through intermediates with each model compound. A modified multistage shrinking core model is developed to simulate particle degradation. In the modified shrinking core model, each model compound is hydrolyzed in separate stages. Cellulose is decomposed to glucose/oligomers before producing degradation products. Xylan is decomposed through xylose and then to degradation products where lignin is decomposed into soluble products before producing the total guaiacol, organic carbon (TOC) and then char and gas. Hydrolysis of each model compound is used as the main reaction of the process. Diffusion of water monomers to the particle surface to initiate hydrolysis and dissolution of the products in water is given importance during the modeling process. In the developed model the temperature variation depends on the Arrhenius relationship. Kinetic parameters from the literature are used for the mathematical model. Meanwhile, limited initial fast reaction kinetic data limit the development of more accurate CFD models. Liquefaction results of the CFD model are analyzed and validated using the experimental data available in the literature where it shows reasonable agreement.

Keywords: computational fluid dynamics, liquefaction, shrinking-core, wood

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Authors: A. Vinay, Mary Josephine, Shreesha. S. Rao, Dhande Kranthi Kumar, J. Nandini

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This paper looks at the development of Fisheries education in Karnataka and the supply of skilled human capital to the sector. The study tries to analyse their job occupancy patterns, Compound Growth Rate (CGR) and forecasts the fisheries graduates supply using the Holt method. In Karnataka, fisheries are one of the neglected allied sectors of agriculture in spite of having enormous scope and potential to contribute to the State's agriculture GDP. The State Government has been negligent in absorbing skilled human capital for the development of fisheries, as there are so many vacant positions in both education institutes, as well as the State fisheries department. CGR and forecasting of fisheries graduates shows a positive growth rate and increasing trend, from which we can understand that by proper utilization of skilled human capital can bring development in the fisheries sector of Karnataka.

Keywords: compound growth rate, fisheries education, holt method, skilled human capital

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Authors: T. M. Agbede, A. O. Adekiya

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An experiment was carried out for three consecutive years at Owo, southwest Nigeria. The objective of the investigation was to determine the effect of Cocoa Pod Ash (CPA) and Poultry Manure (PM) applied solely and their combined form, as sources of fertilizers on soil properties, leaf nutrient composition, growth and yield of cocoyam. Three soil amendments: CPA, PM (sole forms), CPA and PM (mixture), were applied at 7.5 t ha-1 with an inorganic fertilizer (NPK 15-15-15) at 400 kg ha-1 as a reference and a natural soil fertility, NSF (control), arranged in a randomized complete block design with three replications. Results showed that soil amendments significantly increased (p = 0.05) corm and cormel weights and growth of cocoyam, soil and leaf N, P, K, Ca and Mg, soil pH and organic carbon (OC) concentrations compared with the NSF (control). The mixture of CPA+PM treatment increased corm and cormel weights, plant height and leaf area of cocoyam by 40, 39, 42, and 48%, respectively, compared with inorganic fertilizer (NPK) and 13, 12, 15 and 7%, respectively, compared with PM alone. Sole or mixed forms of soil amendments showed remarkable improvement in soil physical properties compared with NPK and the NSF (control). The mixture of CPA+PM applied at 7.5 t ha-1 was the most effective treatment in improving cocoyam yield and growth parameters, soil and leaf nutrient composition.

Keywords: Cocoa pod ash, cocoyam, poultry manure, soil and leaf nutrient composition.

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Authors: R. Khenata, T. Djied, R. Ahmed, H. Baltache, S. Bin-Omran, A. Bouhemadou

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We predict structural, phase transition as well as opto-electronic properties of the filled-tetrahedral (Nowotny-Juza) NaZnAs compound in this study. Calculations are carried out by employing the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) scheme developed within the structure of density functional theory (DFT). Exchange-correlation energy/potential (EXC/VXC) functional is treated using Perdew-Burke and Ernzerhof (PBE) parameterization for generalized gradient approximation (GGA). In addition to Trans-Blaha (TB) modified Becke-Johnson (mBJ) potential is incorporated to get better precision for optoelectronic properties. Geometry optimization is carried out to obtain the reliable results of the total energy as well as other structural parameters for each phase of NaZnAs compound. Order of the structural transitions as a function of pressure is found as: Cu2Sb type → β → α phase in our study. Our calculated electronic energy band structures for all structural phases at the level of PBE-GGA as well as mBJ potential point out; NaZnAs compound is a direct (Γ–Γ) band gap semiconductor material. However, as compared to PBE-GGA, mBJ potential approximation reproduces higher values of fundamental band gap. Regarding the optical properties, calculations of real and imaginary parts of the dielectric function, refractive index, reflectivity coefficient, absorption coefficient and energy loss-function spectra are performed over a photon energy ranging from 0.0 to 30.0 eV by polarizing incident radiation in parallel to both [100] and [001] crystalline directions.

Keywords: NaZnAs, FP-LAPW+lo, structural properties, phase transition, electronic band-structure, optical properties

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Authors: Yasmeen F. Pervez, Etesh K. Janghel, Santosh Kumar Sar

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Simple and sensitive analytical thermal gradient-thin layer chromatography technique has been developed for the simultaneous determination of phenolic pesticides like carbaryl, propoxur and carbofuran. It is based on the differential migration of colored derivatives formed by the reaction of hydrolysed phenolic compound with diazotized 3, 4 dimethyl aniline on a silica gel plate. Quantitative evaluation of hydrolyzed phenolic compound is made by visual comparison of intensities of color by spectrophotometry. The color system obeys Beer’s law in the following working range in ppm : carbaryl, 0.5-6.6; propoxur, 0.8-7.2; and carbofuran, 0.2-3.3 respectively. The Molar absorptivity, Sandell’s sensitivity, Correlation coefficient have been determined. The effects of analytical parameters on migration and analysis have been evaluated. The methods are highly reproducible and have been successfully applied to determination of phenolic pesticides in environmental and biological samples.

Keywords: phenolic pesticides (carbaryl, propoxur and carbofuran), 3.4 dimethyl aniline, environmental, biological samples

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Authors: C. Busuioc, I. Stancu, A. Nicoara, A. Zamfirescu, A. Evanghelidis

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The field of tissue engineering has expanded its potential due to the use of composite biomaterials belonging to increasingly complex systems, leading to bone substitutes with properties that are continuously improving to meet the patient's specific needs. Furthermore, the development of biomaterials based on ceramic and polymeric phases is an unlimited resource for future scientific research, with the final aim of restoring the original tissue functionality. Thus, in the first stage, composite scaffolds based on polycaprolactone (PCL) or polylactic acid (PLA) and inorganic powders were prepared by employing the electrospinning technique. The targeted powders were: commercial and laboratory synthesized hydroxyapatite (HAp), as well as barium titanate (BT). By controlling the concentration of the powder within the precursor solution, together with the processing parameters, different types of three-dimensional architectures were achieved. In the second stage, both the mineral powders and hybrid composites were investigated in terms of composition, crystalline structure, and microstructure so that to demonstrate their suitability for tissue engineering applications. Regarding the scaffolds, these were proven to be homogeneous on large areas and loaded with mineral particles in different proportions. The biological assays demonstrated that the addition of inorganic powders leads to modified responses in the presence of simulated body fluid (SBF) or cell cultures. Through SBF immersion, the biodegradability coupled with bioactivity were highlighted, with fiber fragmentation and surface degradation, as well as apatite layer formation within the testing period. Moreover, the final composites represent supports accepted by the cells, favoring implant integration. Concluding, the purposed fibrous materials based on bioresorbable polymers and mineral powders, produced by the electrospinning technique, represent candidates with considerable potential in the field of tissue engineering. Future improvements can be attained by optimizing the synthesis process or by simultaneous incorporation of multiple inorganic phases with well-defined biological action in order to fabricate multifunctional composites.

Keywords: barium titanate, electrospinning, fibre networks, hydroxyapatite, smart scaffolds

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Authors: Sanaa Bardaweel

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Inorganic polyphosphate (poly P) is present in all living forms tested to date, from each of the three kingdoms of life. Studied mainly in prokaryotes, poly P and its associated enzymes are vital in diverse basic metabolism, in at least some structural functions and, notably, in stress responses. These plentiful and unrelated roles for poly P are probably the consequence of its presence in life-forms early in evolution. The genomes of many bacterial species, including pathogens, encode a homologue of a major poly P synthetic enzyme, poly P kinase 1 (PPK1). Genetic deletion of ppk1 results in reduced poly P levels and loss of pathogens virulence towards protozoa and animals. Thus far, no PPK1 homologue has been identified in higher-order eukaryotes and, therefore, PPK1 represents a novel target for chemotherapy. The idea of the current study is to purify the PPK1 from Escherichia coli to homogeneity in order to study the effect of active site point mutations on PPK1 catalysis via the application of site-directed mutagenesis strategy. The knowledge obtained about the active site of PPK1 will be utilized to characterize the catalytic and kinetic mechanism of PPK1 with model substrates. Comprehensive understanding of the enzyme kinetic mechanism and catalysis will be used to design and screen a library of synthetic compounds for potential discovery of selective PPK1-inhibitors.

Keywords: antimicobial, Escherichia coli, inorganic polyphosphate, PPK1-inhibitors

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Authors: Khaled. M.Benelhaj, Moada Elbadary

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The present investigation is carried out to evaluate the effect of aqueous extract of Arbutus Pavarii (Shemari) Libyan medical plant on ethylene glycol(EG) induce lithiasis in adult male albino rats. The lithiasis was induced to rats by oral administration of EG (0.75 w/v%) for 21 days(group 1). Aqueous extract of Shemari (200 mg/kg) was given orally from 1st day for preventive regimen (group 2) and from day 21st up to 42nd day for curative regimen (group 3). The results indicated that the EG elevated the urinary ionic of calcium, oxalates and inorganic phosphate. The Shemari significantly (P<0.01) reduced the levels of these ions. The histopathological findings showed that EG caused marked pathological changes in renal cortex; necrosis of glomerular tufts; mildy thickened bowman’s capsule and coagulative necrosis of large number of convoluted tubules. However, the histological changes in preventive regimen group 2 showed the same changes observed in group 1, but milder in severity and less in frequency. It conclude that Shemari do reduce the urinary ionic levels of calcium, oxalates and inorganic phosphate but failed to prevent complete deterioration effects of EG on kidney structures.

Keywords: EG, shamari, kidney stone, Libyan medical plant, glycol, oxalates

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Authors: Thanaa Abdel Moghny, Mohamed Keshawy, Mahmoud Fathy, Abdul-Raheim M. Abdul-Raheim, Khalid I. Kabel, Ahmed F. El-Kafrawy, Mahmoud Ahmed Mousa, Ahmed E. Awadallah

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Ecological pollution is of great concern for human health and the environment. Numerous organic and inorganic pollutants usually discharged into the water caused carcinogenic or toxic effect for human and different life form. In this respect, this work aims to treat water contaminated by organic and inorganic waste using sorbent based on polystyrene. Therefore, two different series of adsorbent material were prepared; the first one included the preparation of polymeric sorbent from the reaction of styrene acrylate ester and alkyl acrylate. The second series involved syntheses of composite ion exchange resins of waste polystyrene and   amorphous carbon thin film (WPS/ACTF) by solvent evaporation using micro emulsion polymerization. The produced ACTF/WPS nanocomposite was sulfonated to produce cation exchange resins ACTF/WPSS nanocomposite. The sorbents of the first series were characterized using FTIR, ¹H NMR, and gel permeation chromatography. The thermal properties of the cross-linked sorbents were investigated using thermogravimetric analysis, and the morphology was characterized by scanning electron microscope (SEM). The removal of organic pollutant was determined through absorption tests in a various organic solvent. The chemical and crystalline structure of nanocomposite of second series has been proven by studies of FTIR spectrum, X-rays, thermal analysis, SEM and TEM analysis to study morphology of resins and ACTF that assembled with polystyrene chain. It is found that the composite resins ACTF/WPSS are thermally stable and show higher chemical stability than ion exchange WPSS resins. The composite resin was evaluated for calcium hardness removal. The result is evident that the ACTF/WPSS composite has more prominent inorganic pollutant removal than WPSS resin. So, we recommend the using of nanocomposite resin as new potential applications for water treatment process.

Keywords: nanocomposite, sorbent materials, waste water, waste polystyrene

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Authors: Nail Nazarov, Alexandra Vyshtakalyuk, Vyacheslav Semenov, Irina Galyametdinova, Vladimir Zobov, Vladimir Reznik

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Among hepatic pyrimidine used as a means of stimulating protein synthesis and recovery of liver cells in her damaged toxic and infectious etiology. When an experimental toxic hepatitis hepatoprotective activity detected some pyrimidine derivatives. There are literature data on oksimetiluratcila hepatoprotective effect. For analogs of pyrimidine nucleobases - drugs Methyluracilum pentoxy and hepatoprotective effect of weakly expressed. According to the American scientists broad spectrum of biological activity, including hepatoprotective properties, have a 2,4-dioxo-5-arilidenimino uracils. Influenced Xymedon medicinal preparation (1- (beta-hydroxyethyl) -4,6-dimethyl-1,2-dihydro-2-oksopirimidin) developed as a means of stimulating the regeneration of tissue revealed increased activity of microsomal oxidases human liver. In studies on the model of toxic liver damage in rats have shown hepatoprotective effect xymedon and stimulating its impact on the recovery of the liver tissue. Hepatoprotective properties of the new compound in the series of pyrimidine derivatives L-ascorbate 1-(2-hydroxyethyl)-4,6-dimethyl-1,2-dihydropirimidine-2-one synthesized on the basis Xymedon preparation were firstly investigated on rats under the carbon tetrachloride action. It was shown the differences of biochemical parameters from the reference value and severity of structural-morphological liver violations decreased in comparison with control group under the influence of the compound injected before exposure carbon tetrachloride. Hepatoprotective properties of the investigated compound were more pronounced in comparison with Xymedon.

Keywords: hepatoprotectors, pyrimidine derivatives, toxic liver damage, xymedon

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Authors: Messai Amel, Badis Zakaria, Benali-Cherif Nourredine, Dominique Luneaub

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We are interested in molecular polymetallic species having high spin and nuclearities in relation to the field of so call single-molecule magnets (SMMs). The goal is to find a way to synthesis metal clusters which may have application in magnetism and nano sciences. With this purpose, we decided to investigate the coordination chemistry of the Schiff base. Along this way we were able to create cubane-like complexes and elaborate new Single Molecule-Magnets. The idea was to use Schiff base ligands and different metals to generate high nuclear complexes. Complexation of Shiff base with copper (II) has been investigated. Tetra nuclear complex with a cubane like core have been synthesized with (Sciff base), with the same base and cobalt (II) we obtain an other single magnetic complex completely different. In this presentation, we report the synthesis, crystal structure and magnetic properties of the tetranuclear compound (Cu4 L4), and the tetranuclear compound. (Co4L4)

Keywords: cluster-assembled materials, magnetic compounds, Sciff base, cupper, cobalt

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Authors: K. A. D. D. Kuruppu, R. M. De Silva, K. M. N. De Silva

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This research work was based on developing a solar responsive aircraft window panel which can be used as a self-cleaning surface and also a surface which degrade Volatile Organic compounds (VOC) available in the aircraft cabin areas. Further, this surface has the potential of harvesting energy from Solar. The transparent inorganic nano sol solution was prepared. The obtained sol solution was characterized using X-ray diffraction, Particle size analyzer and FT-IR. The existing nano material which shows the similar characteristics was also used to compare the efficiencies with the newly prepared nano sol. Nano sol solution was coated on cleaned four aircraft window pieces separately using a spin coater machine. The existing nano material was dissolved and prepared a solution having the similar concentration as nano sol solution. Pre-cleaned four aircraft window pieces were coated with this solution and the rest cleaned four aircraft window pieces were considered as control samples. The control samples were uncoated from anything. All the window pieces were allowed to dry at room temperature. All the twelve aircraft window pieces were uniform in all the factors other than the type of coating. The surface morphologies of the samples were analyzed using SEM. The photocatalytic degradation of VOC was determined after incorporating gas of Toluene to each sample followed by the analysis done by UV-VIS spectroscopy. The self- cleaning capabilities were analyzed after adding of several types of stains on the window pieces. The self-cleaning property of each sample was analyzed using UV-VIS spectroscopy. The highest photocatalytic degradation of Volatile Organic compound and the highest photocatalytic degradation of stains were obtained for the samples which were coated by the nano sol solution. Therefore, the experimental results clearly show that there is a potential of using this nano sol in aircraft window pieces which favors the self-cleaning property as well as efficient photocatalytic degradation of VOC gases. This will ensure safer environment inside aircraft cabins.

Keywords: aircraft, nano, smart windows, solar

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Authors: Sudha Summarwar, Jyotsana Pandey, Deepali Lall

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The Malathion compound has the great tendency to be accumulated in the organs of the fishes both if it is present in traces or in higher amount in the aquatic environment. It has the tendency to be accumulated more in quantity in the organs directly exposed to it. The accumulation was found to be time and concentration dependent. The accumulation of malathion was maximum in gills and is the minimum in the brain. Effect of different sub-lethal concentrations (l/5th, l/l0th, l/15th, l/20th, and 1/25th fractions of 96 hr. LC50) of malathion compound on acid phosphatase (AcPase), alkaline phosphatase (AlPase), serum glutamic oxalacetic transaminase (SGOT) and Serum Glucose-6-Phosphatase (S-G-6-Pase), serum glutamic pyruvic transaminase (SGPT) in blood of Labeo rohita exposed for the period of 15. 30, 45, and 60 days, have been studied in present investigations. In general the alterations were concentrations and duration dependent.

Keywords: AcPase, AlPase, Labeo rohita, malathion, S-G-6-Pase, SGOT, SGPT

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Authors: Sani Abubakar, Oumar Al-Mubarak Adoum

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The leaves extracts of Cassia sieberiana D. C. were screened for antimicrobial bioassay against Staphylococcus aureus, Salmonella typhi, and Escherichia coli and cytotoxicity using Brine Shrimp Test (BST). The crude ethanol extract, Chloroform soluble fraction, aqueous soluble fraction, ethyl acetate soluble fraction, methanol soluble fraction, and n-hexane soluble fraction were tested against antimicrobial and cytotoxicity. The Ethyl acetate fraction obtained proved to be most active in inducing complete lethality at minimum doses in BST and also active on Salmonella typhi. The bioactivity result was used to guide the column chromatography, which led to the isolation of pure compound CSB-8, which was found active in the BST with an LC₅₀ value of 34(722-182)µg/ml and showed remarkable activity on Salmonella typhi (zone of inhibition 25mm) at 10,000µg/ml. The ¹H-NMR, ¹³C NMR, FTIR, and GC-MS spectra of the compound suggested the proposed structure to be 2-pentadecanone.

Keywords: antimicrobial bioassay, cytotoxicity, column chromatagraphy, Cassia sieberiana D.C.

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Authors: Mohammed Al-Bloushi, Sanghyun Jeong, Torove Leiknes

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Biofouling in the open recirculating cooling water systems may cause biological corrosion, which can reduce the performance, increase the energy consummation and lower heat exchange efficiencies of the cooling tower. Seawater cooling towers are prone to biofouling due to the presences of organic and inorganic compounds in the seawater. The availability of organic and inorganic nutrients, along with sunlight and continuous aeration of the cooling tower contributes to an environment that is ideal for microbial growth. Various microorganisms (algae, fungi, and bacteria) can grow in a cooling tower system under certain environmental conditions. The most commonly being used method to control the biofouling in the cooling tower is the addition of biocides such as chlorination. In this study, algae containing diatom and green algae were added to the cooling tower basin, and its viability was monitored in the recirculating cooling seawater loop as well as in the cooling tower basin. Continuous addition of biocides was employed in pilot-scale seawater cooling towers, and it was operated continuously for 2 months. Three different types of oxidizing biocides, namely chlorine, chlorine dioxide and ozone, were tested. The results showed that all biocides were effective in keeping the biological growth to the minimum regardless of algal addition. Amongst the biocides, ozone could reduce 99% of total live cells of bacteria and algae, followed by chlorine dioxide at 97%, while the conventional chlorine showed only 89% reduction in the bioactivities.

Keywords: algae, biocide, biofouling, seawater cooling tower

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Authors: Zuxinsun, Samuel Eyley, Yongjian Guo, Reeta Salminen, Wim Thielemans

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Polypyrrole(PPy), as one of the most promising pseudocapacitor electrode materials, has attracted large research interest due to its low cost, high electrical conductivity and easy fabrication, limited capacitance, and cycling stability of PPy films hinder their practical applications. In this study, through adding different amounts of KCl into the pyrrole and CNC-COO⁻ system, three-dimensional, porous, and reticular PPy films were electropolymerized at last without the assistance of any template or substrate. Replacing KCl with NaCl, KBr, and NaClO4, the porous PPy films were still obtained rather than relatively dense PPy films which were deposited with pyrrole and CNC-COO⁻ or pyrrole and KCl. The nucleation and growth mechanisms of PPy films were studied in the deposited electrolyte with or without salts to illustrate the evolution of morphology from relatively dense to porous structure. The capacitance of PPy/CNC-COO⁻-Cl-(ClO4-)_0.5 films increased from 160.6 to 183.4 F g⁻¹ at 0.2 A g⁻¹. More importantly, at a high current density of 2.0 A g⁻¹ (20 mA cm⁻²), the PPy/CNC-COO⁻-Cl-(ClO4-)_0.5 films exhibited an excellent capacitance of 125.0 F g⁻¹ (1.19 F cm⁻²), increasing about 203.7 % over PPy/CNC-COO- films. 103.3 % of its initial capacitance was retained after 5000 cycles at 2 A g⁻¹ (20 mA cm⁻²) for the PPy/CNC-COO⁻-Cl-(ClO4-)_0.5 supercapacitor. The analyses reveal that the porous and reticular PPy/CNC-COO⁻-salts films open up more active reaction areas to store charges. The stiff and ribbonlike CNC-COO⁻ as the permanent dopants improve strength and stability of PPy/CNC-COO⁻-salts films. Our demonstration provides a simple and practical way to deposit PPy-based supercapacitors with high capacitance and cycling ability.

Keywords: polypyrrole, supercapacitors, cellulose nanocrystals, porous and reticular structure, inorganic salts

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Authors: Maryam Shayan

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Chemical Process Simulation (CPS) software has been generally utilized by chemical (process) designers to outline, test, advance, and coordinate process plants. It is relied upon that modern scientists to bring these same critical thinking advantages to the outline and operation of industrial ecosystems can utilize CPS. This paper gives modern environment researchers and experts with a prologue to CPS and a review of compound designing configuration standards. The paper highlights late research demonstrating that CPS can be utilized to model modern industrial ecosystems, and talks about the advantages of utilizing CPS to address a portion of the specialized difficulties confronting organizations partaking in an industrial ecosystem. CPS can be utilized to (i) quantitatively assess and analyze the potential ecological and monetary advantages of material and vitality linkages; (ii) unravel general plan, retrofit, or operational issues; (iii) help to distinguish complex and frequently irrational arrangements; and (iv) assess imagine a scenario in which situations. CPS ought to be a valuable expansion to the mechanical environment tool stash.

Keywords: chemical process simulation (CPS), process plants, industrial ecosystems, compound designing

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Authors: Anjana Sagar

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Arsenic poisoned ground water is a major concern in South Asia. The arsenic enters the food chain not only through drinking but also by using arsenic polluted water for irrigation. Arsenic is highly toxic in its inorganic forms; however, organic forms of arsenic are comparatively less toxic. In terrestrial plants, inorganic form of arsenic is predominantly found; however, we found that significant proportion of organic arsenic was present in root and shoot of a staple legume, chickpea (Cicer arientinum L) plants. Chickpea plants were raised in pot culture on soils spiked with arsenic ranging from 0-70 mg arsenate per Kg soil. Total arsenic concentrations of chickpea shoots and roots were determined by inductively coupled plasma-mass-spectrometry (ICP-MS) ranging from 0.76 to 20.26, and 2.09 to 16.43 µg g⁻¹ dry weight, respectively. Information on arsenic species was acquired by methanol/water extraction method, with arsenic species being analyzed by high-performance liquid chromatography (HPLC) coupled with ICP-MS. Dimethylarsinic acid (DMA) was the only organic arsenic species found in amount from 0.02 to 3.16 % of total arsenic shoot concentration and 0 to 6.93 % of total arsenic root concentration, respectively. To investigate the source of the organic arsenic in chickpea plants, arsenic species in the rhizosphere of soils of plants were also examined. The absence of organic arsenic in soils would suggest the possibility of formation of DMA in plants. The present investigation provides useful information for better understanding of distribution of arsenic species in terrestrial legume plants.

Keywords: arsenic, arsenic speciation, dimethylarsinic acid, organoarsenic

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Authors: Bhaskar M. Murai, Neeraj Banchor, Ishveen Chabbra, Madhusudhan Nadgir, S. Vidhya

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Sol-gel technology combined with electronics and biochemistry helps to overcome the problems caused by mosquitoes by developing a portable, low-cost device which enables controlled release of trapped compound inside it. It is a wet-chemical technique which is used primarily for fabrication of silicate gel which is usually allowed to dry as per requirement. The outcome is solid rock hard material which is porous and has lots of applications in different fields. Taking porosity as a key factor, allethrin a naturally occurring synthetic compound with molecular mass 302.40 was entrapped inside the sol-gel matrix as a dopant. Allethrin is commonly used as an insecticide and is a key ingredient in commercially available mosquitoes repellent in Asian and subtropical countries. It has low toxicity for humans and birds, and are used in many household insecticides such as RAID as well as mosquito coils. They are however highly toxic to fish and bees. Insects subject to its exposure become paralyzed (nervous system effect) before dying. They are also used as an ultra-low volume spray for outdoor mosquito control. Therefore, there is a need for controlled release of allethrin in the environment. For controlled release of allethrin from sol-gel matrix, its (allethrin) we utilized temperature based controlled evaporation through porous sol-gel. Different types of fabric like cotton, Terri-cotton, polyester, surgical cap, knee-cap etc are studied and the best with maximum absorption capacity is selected to hold the sol-gel matrix with maximum quantity. For sol-gel coating 2 x 2cm cloth pieces are dipped in sol-gel solution for 10 minutes and by calculating the weight difference we concluded that Terri cotton is best suitable for our project. An electronic circuit with heating plate is developed in to test the controlled release of compound. An oscillatory circuit is used to produce the required heat.

Keywords: sol-gel, allethrin, TEOS, biochemistry

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Authors: A. E. Kobryn

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We present both descriptive and predictive modeling of structural properties of blends of PCBM or organic-inorganic hybrid perovskites of the type CH3NH3PbX3 (X=Cl, Br, I) with P3HT, P3BT or squaraine SQ2 dye sensitizer, including adsorption on TiO2 clusters having rutile (110) surface. In our study, we use a methodology that allows computing the microscopic structure of blends on the nanometer scale and getting insight on miscibility of its components at various thermodynamic conditions. The methodology is based on the integral equation theory of molecular liquids in the reference interaction site representation/model (RISM) and uses the universal force field. Input parameters for RISM, such as optimized molecular geometries and charge distribution of interaction sites, are derived with the use of the density functional theory methods. To compare the diffusivity of the PCBM in binary blends with P3HT and P3BT, respectively, the study is complemented with MD simulation. A very good agreement with experiment and the reports of alternative modeling or simulation is observed for PCBM in P3HT system. The performance of P3BT with perovskites, however, seems as expected. The calculated nanoscale morphologies of blends of P3HT, P3BT or SQ2 with perovskites, including adsorption on TiO2, are all new and serve as an instrument in rational design of organic/hybrid photovoltaics. They are used in collaboration with experts who actually make prototypes or devices for practical applications.

Keywords: multiscale theory and modeling, nanoscale morphology, organic-inorganic halide perovskites, three dimensional distribution

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Authors: Mthokozisi Simelane

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Background: Malaria remains a life-threatening disease in tropical regions despite the advances in the treatment of this disease, it still remains a significant burden as some parasites have become resistant to the currently available drugs. This has created a necessity for the development of alternative, more efficient antimalarial drugs. Warburgia salutaris is a traditional medicinal plant used in malaria treatment by Zulu traditional healers. Materials and methods: The W. salutaris stem-bark was extracted with dichloromethane and the compound was isolated through column chromatography. The compound was identified and characterized by spectroscopic analysis (1H NMR, 13C NMR, IR and MS) and the structure was also confirmed by x-ray crystallography. The anti-plasmodial activity (in vitro) was studied on NF54 Plasmodium falciparum strain (CQS). Cytotoxicity was measured using the MTT assay on HEK239 and HEPG2 cell lines. Docking of Mukaadial acetate was conducted in AutoDock Vina. Structural modifications were conducted in UCSF Chimera and molecular interactions examined in LigPlot. Results: The compound, Mukaadial Acetate showed appreciable inhibition (IC50 0.44±0.10 µg/ml) of the parasite growth and cytotoxicity activity of 0.124±0.109 and 0.199±0.083 (µg/ml) on HEK293 and HEPG2 cells respectively. Molecular docking revealed that Mukaadial Acetate binds to the purine, pyrophosphate and ribose binding sites of the PfHGXPRT with an optimum binding conformation and forms hydrogen bond, steric and hydrophobic interactions with the residues inhabiting the respective binding sites. Conclusion: It is apparent that W. salutaris contains components (including Mukaadial Acetate) that exhibit antimalarial activity. This study scientifically validates the use of this plant in folk medicine.

Keywords: plasmodium falciparum, molecular docking, antimalarial activity, PfHGXPRT, Warburgia salutaris, mukaadial acetate

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Authors: Salma Mirza, Syeda Asma Naqvi, Khalid Mohammed Khan, M. Iqbal Choudhary

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In this study twenty-five (25) newly synthesized compounds substituted aryl thiazoles (SAT) 1-25 were synthesized, and in vitro cytotoxicity of these compounds was evaluated against four cancer cell lines namely, MCF-7 (ER+ve breast), MDA-MB-231 (ER-ve breast), HCT116 (colorectal), and, HeLa (cervical) and compared with the standard anticancer drug doxorubicin with IC50 value of 1.56 ± 0.05 μM. Among them, compounds 1, 4-8 and 19 were found to be active against all four cell lines. Compound 20 was found to be selectively active against MCF7 cells with IC50 value of 40.21 ± 4.15 µM, whereas compound 19 was active against only MCF7 and HeLa cells with IC50 values of 46.72 ± 1.8 and 19.86 ± 0.11 μM, respectively. These results suggest that aryl thiazoles 1 and 4 deserve to be investigated further in vivo as anti-cancer agents.

Keywords: anticancer agents, breast cancer cell lines (MCF7, MDA-MB-231), colorectal cancer cell line (HCT-116), cervical cancer cell line (HeLa), Thiazole derivatives

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Authors: Hyeongbok Kim, Lingling Zhao, Xiaohong Su

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Deep reinforcement learning has been applied to address various problems in robotics, such as autonomous driving and unmanned aerial vehicle. However, because of the sparse reward penalty for a collision with obstacles during the navigation mission, the agent fails to learn the optimal policy or requires a long time for convergence. Therefore, using obstacles and enemy agents, in this paper, we present a curriculum-based boost learning method to effectively train compound skills during multi-agent reinforcement learning. First, to enable the agents to solve challenging tasks, we gradually increased learning difficulties by adjusting reward shaping instead of constructing different learning environments. Then, in a benchmark environment with static obstacles and moving enemy agents, the experimental results showed that the proposed curriculum learning strategy enhanced cooperative navigation and compound collision avoidance skills in uncertain environments while improving learning efficiency.

Keywords: curriculum learning, hard exploration, multi-agent reinforcement learning, robotic navigation, sparse reward

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Authors: Ali Bahri Lubis

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The study of dioxygenase enzymatic mechanism on tryptophan oxidation has been a wide interest since the reaction is rate-limiting step of kynurenine pathway. In this research, observation of tryptophan oxidation through h-IDO enzyme along with synthesis of enzyme products was conducted in order to comprehend how the enzyme works on distinct substrates. UV-vis spectrophotometry, LC-MS, H-NMR and HSQC measurement were carried out to characterise enzyme product. It is found that while tryptophan was oxidised to form Nformylkynurenine (NFK) as a major product and hydroxypyrroloindole amine carboxylic acid (HPIC) in cis and trans confirmed in HSQC, N-methyl tryptophan substrate was converted to NFK and trans HPIC only. Other intriguing results showed that 5-hydroxy- tryptophan and Stryptophan was degraded to become NFK and epoxide cyclic respectively. The formation of NFK was considered through dioxygenation pathway, however HPIC was formed via monooxygenation. The epoxide cyclic—considered as intermediate compound in the mechanism— from S-tryptophan was not able to cleave the epoxide ring since bond energy of epoxide was probably much stronger. This validates the enzymatic mechanism where the intermediate compound in the enzymatic mechanism is epoxide cyclic.

Keywords: tryptophan oxidation, heme-dioxygenases, N-formylkynurenine, hydroxypyrrroloindoleamine, monooxidation

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Authors: Syed Asif Hassan, Syed Atif Hassan

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Multidrug-resistant Tuberculosis (MDR-TB) is an infection caused by the resistant strains of Mycobacterium tuberculosis that do not respond either to isoniazid or rifampicin, which are the most important anti-TB drugs. The increase in the occurrence of a drug-resistance strain of MTB calls for an intensive search of novel target-based therapeutics. In this context LprG (Rv1411c) a lipoprotein from MTB plays a pivotal role in the immune evasion of Mtb leading to survival and propagation of the bacterium within the host cell. Therefore, a machine learning method will be developed for generating a computational model that could predict for a potential anti LprG activity of the novel antituberculosis compound. The present study will utilize dataset from PubChem database maintained by National Center for Biotechnology Information (NCBI). The dataset involves compounds screened against MTB were categorized as active and inactive based upon PubChem activity score. PowerMV, a molecular descriptor generator, and visualization tool will be used to generate the 2D molecular descriptors for the actives and inactive compounds present in the dataset. The 2D molecular descriptors generated from PowerMV will be used as features. We feed these features into three different classifiers, namely, random forest, a deep neural network, and a recurring neural network, to build separate predictive models and choosing the best performing model based on the accuracy of predicting novel antituberculosis compound with an anti LprG activity. Additionally, the efficacy of predicted active compounds will be screened using SMARTS filter to choose molecule with drug-like features.

Keywords: antituberculosis drug, classifier, machine learning, molecular descriptors, prediction

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Authors: Nahal Najafi, Afsaneh Yegdaneh, Sedigheh Saberi

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Introduction: Leishmaniasis poses a substantial global risk, affecting millions and resulting in thousands of cases each year in endemic regions. Challenges in current leishmaniasis treatments include drug resistance, high toxicity, and pancreatitis. Marine compounds, particularly brown algae, serve as a valuable source of inspiration for discovering treatments against Leishmania. Material and method: Padina pavonica was collected from the Persian Gulf. The seaweeds were dried and extracted with methanol: ethylacetate (1:1). The extract was partitioned to hexane (Hex), dicholoromethane (DCM), butanol, and water by Kupchan partitioning method. Hex partition was fractionated by silica gel column chromatography to 10 fractions (Fr. 1-10). Fr. 6 was further separated by the normal phase HPLC method to yield compounds 1-3. The structures of isolated compounds were elucidated by NMR, Mass, and other spectroscopic methods. Hex and DCM partitions, Fr. 6 and compounds 1-3, were tested for anti-leishmanicidal activity. RAW cell lines were cultured in enriched RPMI (10% FBS, 1% pen-strep) in a 37°C CO2 5% incubator, while promastigote cells were initially cultured in NNN culture and subsequently transferred to the aforementioned medium. Cytotoxicity was assessed using MTT tests, anti-promastigote activity was evaluated through Hemocytometer chamber promastigote counting, and the impact of amastigote damage was determined by counting amastigotes within 100 macrophages. Results: NMR and Mass identified isolated compounds as fucosterol and two sulfoquinovosyldiacylglycerols (SQDG). Among the samples tested, Fr.6 exhibited the highest cytotoxicity (CC50=60.24), while compound 2 showed the lowest cytotoxicity (CC50=21984). Compound 1 and dichloromethane fraction demonstrated the highest and lowest anti-promastigote activity (IC50=115.7, IC50=16.42, respectively), and compound 1 and hexane fraction exhibited the highest and lowest anti-amastigote activity (IC50=7.874, IC50=40.18, respectively). Conclusion: All six samples, including Hex and DCM partitions, Fr.6, and compounds 1-3, demonstrate a noteworthy correlation between rising concentration and time, with a statistically significant P-value of ≤0.05. Considering the higher selectivity index of compound 2 compared to others, it can be inferred that the presence of sulfur groups and unsaturated chains potentially contributes to these effects by impeding the DNA polymerase, which, of course, needs more research.

Keywords: Padina, leishmania, sulfoquinovosyldiacylglycerol, cytotoxicity

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Authors: Mehrosadat Mirmohammadi, Sara Taghdisi, Ali Padash, Mohammad Hossein Pazandeh

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Gossypol, a yellowish anti-nutritional compound found in cotton plants, exists in various plant parts, including seeds, husks, leaves, and stems. Chemically, gossypol is a potent polyphenolic aldehyde with antioxidant and therapeutic properties. However, its free form can be toxic, posing risks to both humans and animals. Initially, we extracted gossypol from cotton seeds using n-hexane as a solvent (yield: 84.0 ± 4.0%). We also obtained cotton seed and cotton boll extracts via Soxhlet extraction (25:75 hydroalcoholic ratio). These extracts, combined with cornstarch, formed four herbal medicinal formulations. Ethical approval allowed us to investigate their effects on Leishmania-caused skin wounds, comparing them to glucantime (local ampoule). Herbal formulas outperformed the control group (ethanol only) in wound treatment (p-value 0.05). The average wound diameter after two months did not significantly differ between plant extract ointments and topical glucantime. Notably, cotton boll extract with 1% extra gossypol crystal showed the best therapeutic effect. We extracted gossypol from cotton seeds using n-hexane via Soxhlet extraction. Saponification, acidification, and recrystallization steps followed. FTIR, UV-Vis, and HPLC analyses confirmed the product’s identity. Herbal medicines from cotton seeds effectively treated chronic wounds compared to the ethanol-only control group. Wound diameter differed significantly between extract ointments and glucantime injections. It seems that due to the presence of large amounts of fat in the oil, the extraction of gossypol from it faces many obstacles. The extraction of this compound with our technique showed that extraction from oil has a higher efficiency, perhaps because of the preparation of oil by cold pressing method, the possibility of losing this compound is much less than when extraction is done with Soxhlet. On the other hand, the gossypol in the oil is mostly bound to the protein, which somehow protects the gossypol until the last stage of the extraction process. Since this compound is very sensitive to light and heat, it was extracted as a derivative with acetic acid. Also, in the treatment section, it was found that the ointment prepared with the extract is more effective and Gossypol is one of the effective ingredients in the treatment. Therefore, gossypol can be extracted from the oil and added to the extract from which gossypol has been extracted to make an effective medicine with a certain dose.

Keywords: cottonseed, glucantime, gossypol, leishmaniasis

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Authors: Jessica Maiuolo, Irene Bava, Micaela Gliozzi, Vincenzo Mollace

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Doxorubicin is an anthracycline that is commonly used as a chemotherapy drug due to its cytotoxic effects. The clinical use of doxorubicin is limited due to its known cardiotoxic effects. Polyphenols have a wide range of beneficial properties, and particular importance is given to Oleuropein, one of the main polyphenolic compounds of olive oil. The biological mechanisms involved and the role of the endoplasmic reticulum were examined. Olive oil extract and Oleuropein were able to decrease the damage induced by exposure to doxorubicin. In particular, this natural compound was found to reduce cell mortality and oxidative damage, increase lipid content, and decrease the concentration of calcium ions that escaped from the endoplasmic reticulum. In addition, the direct involvement of this cellular organelle was demonstrated by silencing the ATF6 arm of the Unfolded Protein Response, which was activated after treatment with doxorubicin. The protection afforded by pre-treatment with the natural compound of interest, following the early damage induced by DOXO, provided valuable information regarding the potential use of these substances along with chemotherapy treatment.

Keywords: Olea europea L., oleuropein, doxorubicin, endoplasmic reticulum, nutraceutical support

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Authors: Meriem Harmel, Houari Khachai

Abstract:

We have investigated the structural, electronic and optical properties of a compound perovskite CsSrF3 using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for exchange-correlation potential calculation. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared whit experimental and theoretical data. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density, where the fundamental energy gap is direct under ambient conditions. The contribution of the different bands was analyzed from the total and partial density of states curves. The optical properties (namely: the real and the imaginary parts of the dielectric function ε(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 35.0 eV. This is the first quantitative theoretical prediction of the optical properties for the investigated compound and still awaits experimental confirmations.

Keywords: DFT, fluoroperovskite, electronic structure, optical properties

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