Search results for: active compounds

Authors: Meriem Harmel, Houari Khachai

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The full potential linearized augmented plane wave (FP-LAPW)method within density functional theory is applied to study, for the first time, the structural and electronic properties of CaFI and to compare them with CaFCl and CaFBr, all compounds belonging to the tetragonal PbFCl structure group with space group P4/nmm. We used the generalized gradient approximation (GGA) based on exchange–correlation energy optimization to calculate the total energy and also the Engel– Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Ground state properties such as the lattice parameters, c/a ratio, bulk modulus, pressure derivative of the bulk modulus and cohesive energy are calculated, as well as the optimized internal parameters, by relaxing the atomic position in the force directions. The variations of the calculated interatomic distances and angles between different atomic bonds are discussed. CaFCl was found to have a direct band gap at whereas CaFBr and BaFI have indirect band gaps. From these computed bands, all three materials are found to be insulators having band gaps of 6.28, 5.46, and 4.50 eV, respectively. We also calculated the valence charge density and the total density of states at equilibrium volume for each compound. The results are in reasonable agreement with the available experimental data.

Keywords: DFT, matlockite, structural properties, electronic structure

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Authors: Khaled S. Al Salhen

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Aldehyde oxidase is molybdo-flavoenzyme involved in the oxidation of hundreds of endogenous and exogenous and N-heterocyclic compounds and environmental pollutants. Uncharged N-heterocyclic aromatic compounds such phenanthridine are commonly distributed pollutants in soil, air, sediments, surface water and groundwater, and in animal and plant tissues. Phenanthridine as uncharged N-heterocyclic aromatic compound was incubated with partially purified aldehyde oxidase from rainbow trout fish liver. Reversed-phase HLPC method was used to separate the oxidation products from phenanthridine and the metabolite was identified. The 6(5H)-phenanthridinone was identified the major metabolite by partially purified aldehyde oxidase from fish liver. Kinetic constant for the oxidation reactions were determined spectrophotometrically and showed that this substrate has a good affinity (Km = 78 ± 7.6 µM) for hepatic aldehyde oxidase, coupled with a relatively high oxidation rate (0.77± 0.03 nmol/min/mg protein). In addition, the kinetic parameters of hepatic fish aldehyde oxidase towards the phenanthridine substrate indicate that in vitro biotransformation by hepatic fish aldehyde oxidase will be a significant pathway. This study confirms that partially purified aldehyde oxidase from fish liver is indeed the enzyme responsible for the in vitro production 6(5H)-phenanthridinone metabolite as it is a major metabolite by mammalian aldehyde oxidase.

Keywords: aldehyde oxidase, fish, phenanthridine, specificity

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Authors: Aravind J.

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Passive design can be referred to a way of designing buildings that takes advantage of the prevailing climate and natural energy resources. Which will be a key to reduce the increasing energy usage in commercial buildings. Most of the small scale commercial buildings made are merely a thermal mass inbuilt with active systems to bring lively conditions. By bringing the passive design strategies for energy efficiency in commercial buildings will reduce the usage of active systems. Thus the energy usage can be controlled through analysis of daylighting and improved living conditions in the indoor spaces by using passive techniques. And comparative study on different passive design systems and conventional methods will be approached for commercial buildings in hot and humid region. Possible effects of existing risks implied with solution for those problems is also a part of the paper. The result will be carried on with the design programme to prove the workability of the strategies.

Keywords: passive design, energy efficiency, commercial buildings, hot and humid climate

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Authors: Lynda Golea, Rachid Chebaki

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Schiff bases contain heterocyclic structural units with N and O donor atoms which plays an important role in coordination chemistry. Azomethine groups are a broad class of widely used compounds with applications in many fields, including analytical, inorganic chemistry and biological. Schiff's base is of promising research interest due to the widespread antibacterial resistance in medical science. In addition, the research is essential to generate Schiff base metal complexes with various applications. Schiff complexes have been used as drugs and have antibacterial, antifungal, antiviral, and anti-inflammatory properties. The various donor atoms they contain offer a special ability for metal binding. In this research on the physicochemical properties of azomethine groups, we synthesized and studied the Schiff base compounds by a condensation reaction of tryptamines and acetophenone in ethanol. The structure of the prepared compound was interpreted using 1H NMR, 13C NMR, UV-vis and FT-IR. A computational analysis at the level of DFT with functional B3LYP in conjunction with the base 6-311+G (d, p) was conducted to study its electronic and molecular structure. The biological study was performed on three bacterial strains usually causing infection, including Gram-positive and Gram-negative, for antibacterial activity. Results showed moderate biological activity and proportional activity with increasing concentration.

Keywords: azomethine, HOMO, LUMO, RMN, molecular docking

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Authors: Kanduru Lokesh, Venkitasamy Kesavan

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The unique structural features of spiro-oxindoles with diverse biological activities have made them privileged structures in new drug discovery. The key structural characteristic of these compounds is the spiro ring fused at the C-3 position of the oxindole core with varied heterocyclic motifs. Structural diversification of heterocyclic scaffolds to synthesize new chemical entities as pharmaceuticals and agrochemicals is one of the important goals of synthetic organic chemists. Nitrogen and oxygen containing heterocycles are by far the most widely occurring privileged structures in medicinal chemistry. The structural complexity and distinct three-dimensional arrangement of functional groups of these privileged structures are generally responsible for their specificity against biological targets. Structurally diverse compound libraries have proved to be valuable assets for drug discovery against challenging biological targets. Thus, identifying a new combination of substituents at C-3 position on oxindole moiety is of great importance in drug discovery to improve the efficiency and efficacy of the drugs. The development of suitable methodology for the synthesis of spiro-oxindole compounds has attracted much interest often in response to the significant biological activity displayed by the both natural and synthetic compounds. So creating structural diversity of oxindole scaffolds is need of the decade and formidable challenge. A general way to improve synthetic efficiency and also to access diversified molecules is through the annulation reactions. Annulation reactions allow the formation of complex compounds starting from simple substrates in a single transformation consisting of several steps in an ecologically and economically favorable way. These observations motivated us to develop the annulation reaction protocol to enable the synthesis of a new class of spiro-oxindole motifs which in turn would enable the enhancement of molecular diversity. As part of our enduring interest in the development of novel, efficient synthetic strategies to enable the synthesis of biologically important oxindole fused spirocarbocyclic systems, We have developed an efficient methodology for the construction of highly functionalized spirocarbocyclic oxindoles through [4+2] annulation of phthalides via Hauser annulation. functionalized spirocarbocyclic oxindoles was accomplished for the first time in the literature using Hauser annulation strategy. The reaction between methyleneindolinones and arylsulfonylphthalides catalyzed by cesium carbonate led to the access of new class of biologically important spiro[indoline-3,2'-naphthalene] derivatives in very good yields. The synthetic utility of the annulated product was further demonstrated by fluorination Using NFSI as a fluorinating agent to furnish corresponding fluorinated product.

Keywords: Hauser-Kraus annulation, spiro carbocyclic oxindoles, oxindole-ester, fluoridation

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Authors: Khalid Hussein, Waleed Abdalati, Pakorn Petchprayoon, Khaula Alkaabi

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In this study, we integrated ASTER thermal data with an area-based spatial insolation model to identify and delineate geothermally active areas in Yellowstone National Park (YNP). Two pairs of L1B ASTER day- and nighttime scenes were used to calculate land surface temperature. We employed the Emissivity Normalization Algorithm which separates temperature from emissivity to calculate surface temperature. We calculated the incoming solar radiation for the area covered by each of the four ASTER scenes using an insolation model and used this information to compute temperature due to solar radiation. We then identified the statistical thermal anomalies using land surface temperature and the residuals calculated from modeled temperatures and ASTER-derived surface temperatures. Areas that had temperatures or temperature residuals greater than 2σ and between 1σ and 2σ were considered ASTER-modeled thermal anomalies. The areas identified as thermal anomalies were in strong agreement with the thermal areas obtained from the YNP GIS database. Also the YNP hot springs and geysers were located within areas identified as anomalous thermal areas. The consistency between our results and known geothermally active areas indicate that thermal remote sensing data, integrated with a spatial-based insolation model, provides an effective means for identifying and locating areas of geothermal activities over large areas and rough terrain.

Keywords: thermal remote sensing, insolation model, land surface temperature, geothermal anomalies

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Authors: Andrey A. Tyuftin, David Clarke, Malco C. Cruz-Romero, Declan Bolton, Seamus Fanning, Shashi K. Pankaj, Carmen Bueno-Ferrer, Patrick J. Cullen, Joe P. Kerry

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Prolonging of shelf-life is essential in order to address issues such as; supplier demands across continents, economical profit, customer satisfaction, and reduction of food wastage. Smart packaging solutions presented in the form of naturally occurred antimicrobially-active packaging may be a solution to these and other issues. Gelatin film forming solution with adding of natural sourced antimicrobials is a promising tool for the active smart packaging. The objective of this study was to coat conventional plastic hydrophobic packaging material with hydrophilic antimicrobial active beef gelatin coating and conduct shelf life trials on beef sub-primal cuts. Minimal inhibition concentration (MIC) of Caprylic acid sodium salt (SO) and commercially available Auranta FV (AFV) (bitter oranges extract with mixture of nutritive organic acids) were found of 1 and 1.5 % respectively against bacterial strains Bacillus cereus, Pseudomonas fluorescens, Escherichia coli, Staphylococcus aureus and aerobic and anaerobic beef microflora. Therefore SO or AFV were incorporated in beef gelatin film forming solution in concentration of two times of MIC which was coated on a conventional plastic LDPE/PA film on the inner cold plasma treated polyethylene surface. Beef samples were vacuum packed in this material and stored under chilling conditions, sampled at weekly intervals during 42 days shelf life study. No significant differences (p < 0.05) in the cook loss was observed among the different treatments compared to control samples until the day 29. Only for AFV coated beef sample it was 3% higher (37.3%) than the control (34.4 %) on the day 36. It was found antimicrobial films did not protect beef against discoloration. SO containing packages significantly (p < 0.05) reduced Total viable bacterial counts (TVC) compared to the control and AFV samples until the day 35. No significant reduction in TVC was observed between SO and AFV films on the day 42 but a significant difference was observed compared to control samples with a 1.40 log of bacteria reduction on the day 42. AFV films significantly (p < 0.05) reduced TVC compared to control samples from the day 14 until the day 42. Control samples reached the set value of 7 log CFU/g on day 27 of testing, AFV films did not reach this set limit until day 35 and SO films until day 42 of testing. The antimicrobial AFV and SO coated films significantly prolonged the shelf-life of beef steaks by 33 or 55% (on 7 and 14 days respectively) compared to control film samples. It is concluded antimicrobial coated films were successfully developed by coating the inner polyethylene layer of conventional LDPE/PA laminated films after plasma surface treatment. The results indicated that the use of antimicrobial active packaging coated with SO or AFV increased significantly (p < 0.05) the shelf life of the beef sub-primal. Overall, AFV or SO containing gelatin coatings have the potential of being used as effective antimicrobials for active packaging applications for muscle-based food products.

Keywords: active packaging, antimicrobials, edible coatings, food packaging, gelatin films, meat science

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Authors: Zuoyong Zhang, Min Yu, Jinlong Zhao, Shudong He

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The Maillard reaction can produce the flavor enhancing substance through the chemical crosslinking between free amino group of the protein or polypeptide with the carbonyl of the reducing sugar. In this research, solutions of rapeseed meal peptide and D-xylose with or without L-cysteine (RXC or RX) were heated over a range of temperatures (80-140 °C) for 2 h. It was observed that RXs had a severe browning,while RXCs accompanied by more pH decrement with the temperature increasing. Then the correlation among data of quantitative sensory descriptive analysis, free amino acid (FAA) and GC–MS of RXCs and RXs were analyzed using the partial least square regression method. Results suggested that the Maillard reaction product (MRPs) with cysteine formed at 120 °C (RXC-120) had greater sensory properties especially meat-like flavor compared to other MRPs. Meanwhile, it revealed that glutamic and glycine not only had a positive contribution to meaty aroma but also showed a significant and positive influence on umami taste of RXs based on the FAA data. Moreover, the sulfur-containing compounds showed a significant positive correlation with the meat-like flavor of RXCs, while RXs depended on furans and nitrogenous-containing compounds with more caramel-like flavor. Therefore, a MRP with strong meaty flavor could be obtained at 120 °C by addition of cysteine.

Keywords: rapeseed meal, Maillard reaction, sensory characteristics, FAA, GC–MS, partial least square regression

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Authors: Luís R. Silva, Catarina Bento, Ana C. Gonçalves, Fábio Jesus, Branca M. Silva

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Nowadays, the general population is more and more concerned about nutrition and the health implications of an unbalanced diet. Current knowledge regarding the health benefits and antioxidant properties of certain foods such as fruits and vegetables has gained the interest of both the general public and scientific community. Peach (Prunus persica (L.) Batsch) is one of the most consumed fruits worldwide, with low sugar contents and a broad range of nutrients essential to the normal functioning of the body. Six different peach cultivars from the Fundão region in Portugal were evaluated regarding their phenolic composition by LC-DAD and biological activity. The prepared extracts’ capacity to scavenge free-radicals was tested through the stable free radical DPPH• and nitric oxide (•NO). Additionally, antidiabetic potential and protective effects against peroxyl radical (ROO•) induced damage to erythrocytes were also tested. LC-DAD analysis allowed the identification of 17 phenolic compounds, among which 5-O-caffeoylquinic acids and 3-O-caffeoylquinic acids are pointed out as the most abundant. Regarding the antioxidant activity, all cultivars displayed concentration-dependent free-radical scavenging activity against both nitrogen species and DPPH•. In respect to α-glucosidase inhibitory activity, Royal Magister and Royal Glory presented the highest inhibitory activity (IC50 = 11.7 ± 1.4 and 17.1 ± 1.7 μg/mL, respectively), nevertheless all six cultivars presented higher activity than the control acarbose. As for the protective effect of Royal Lu extract on the oxidative damage induced in erythrocytes by ROO•, the results were quite promising showing inhibition IC50 values of 110.0 ± 4.5 μg/mL and 83.8 ± 6.5 μg/mL for hemolysis and hemoglobin oxidation, respectively. The demonstrated activity is of course associated to the peaches’ phenolic profile, rich in phenolic acids and flavonoids with high hydrogen donating capacity. These compounds have great industrial interest for the manufacturing of natural products. The following step would naturally be the extraction and isolation from the plant tissues and large-scale production through biotechnology techniques.

Keywords: antioxidants, functional food, phenolic compounds, peach

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Authors: Jacob Green, Cecilia Cabrera, Maximilian Jakobs, Andrea Dimitracopoulos, Mark van der Wilk, Ryan Greenhalgh

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Predicting drug properties is key in drug discovery to enable de-risking of assets before expensive clinical trials and to find highly active compounds faster. Interest from the machine learning community has led to the release of a variety of benchmark datasets and proposed methods. However, it remains unclear for practitioners which method or approach is most suitable, as different papers benchmark on different datasets and methods, leading to varying conclusions that are not easily compared. Our large-scale empirical study links together numerous earlier works on different datasets and methods, thus offering a comprehensive overview of the existing property classes, datasets, and their interactions with different methods. We emphasise the importance of uncertainty quantification and the time and, therefore, cost of applying these methods in the drug development decision-making cycle. To the best of the author's knowledge, it has been observed that the optimal approach varies depending on the dataset and that engineered features with classical machine learning methods often outperform deep learning. Specifically, QSAR datasets are typically best analysed with classical methods such as Gaussian Processes, while ADMET datasets are sometimes better described by Trees or deep learning methods such as Graph Neural Networks or language models. Our work highlights that practitioners do not yet have a straightforward, black-box procedure to rely on and sets a precedent for creating practitioner-relevant benchmarks. Deep learning approaches must be proven on these benchmarks to become the practical method of choice in drug property prediction.

Keywords: activity (QSAR), ADMET, classical methods, drug property prediction, empirical study, machine learning

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Authors: Grzegorz Swiderski, Agata Jablonska-Trypuc, Natalia Popow, Renata Swislocka, Wlodzimierz Lewandowski

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Doxorubicin belongs to the group of anthracycline antitumor antibiotics. Because of the wide spectrum of actions, it is one of the most widely used anthracycline antibiotics, including the treatment of breast, ovary, bladder, lung cancers as well as neuroblastoma, lymphoma, leukemia and myeloid leukemia. Antitumor activity of doxorubicin is based on the same mechanisms as for most anthracyclines. Like the metal ions affect the nucleic acids on many biological processes, so the environment of the metal chelates of antibiotics can have a significant effect on the pharmacological properties of drugs. Complexation of anthracyclines with metal ions may contribute to the production of less toxic compounds. In the framework of this study, the composition of complexes obtained in aqueous solutions of doxorubicin with metal ions (Cu2+ and Zn2+). Complexation was analyzed by spectrophotometric titration in aqueous solution at pH 7.0. The pH was adjusted with 0.02M Tris-HCl buffer. The composition of the complexes found was Cu: doxorubicin (1: 2) and a Zn: doxorubicin (1: 1). The effect of Dox, Dox-Cu and Dox-Zn was examined in MCF-7 breast cancer cell line, which were obtained from American Type Culture Collection (ATCC). The compounds were added to the cultured cells for a final concentration in the range of 0,01µM to 0,5µM. The number of MCF-7 cells with division into living and dead, was determined by direct counts of cells with the use of trypan blue dye using LUNA Logos Biosystems cell counter. ApoTox-Glo Triplex Assay (Promega, Madison, Wisconsin, USA) was used according to the manufacturer’s instructions to measure the MCF-7 cells’ viability, cytotoxicity and apoptosis. We observed a decrease in cells proliferation in a dose-dependent manner. An increase in cytotoxicity and decrease in viability in the ApoTox Triplex assay was also showed for all tested compounds. Apoptosis, showed as caspase 3/7 activation, was observed only in Dox treatment. In Dox-Zn and Dox-Cu caspase 3/7 activation was not observed. This work was financially supported by National Science Centre, Poland, under the research project number 2014/13/B/NZ7/02 352.

Keywords: anticancer properties, anthracycline antibiotic, doxorubicine, metal complexes

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Authors: Sudhina H. K, Ravi M. Yadahalli, N. M. Shetti

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Reconfigurable antennas represent a recent innovation in antenna design that changes from classical fixed-form, Fixed function antennas to modifiable structures that can be adapted to fit the requirements of a time varying system. The ability to control the operating band of an antenna system can have many useful applications. Systems that operate in an acquire-and-track configuration would see a benefit from active bandwidth control. In such systems a wide band search mode is first employed to find a desired signal, Then a narrow band track mode is used to follow only that signal. Utilizing active antenna bandwidth control, A single antenna would function for both the wide band and narrow band configurations providing the rejection of unwanted signals with the antenna hardware. This ability to move a portion of the RF filtering out of the receiver and onto the antenna itself will also aid in reducing the complexity of the often expensive RF processing subsystems.

Keywords: designing methods, mems, stack, reconfigurable elements

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Authors: Rahul Ganpat Mapari, D. G. Wakde

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In this paper, a proposed approach to improve the power factor of single-phase rectifiers and to regulate the output voltage against the change in grid voltage and load is presented. This converter topology is evaluated on the basis of performance and its salient features like simplicity, low cost and high performance are discussed to analyze its applicability. The proposed control strategy is bridgeless, transformer-less and output current sensor-less and consists of only two Bi-directional IGBTs and two diodes. The voltage regulation is achieved by a simple voltage divider to communicate to a controller to control the duty cycles of PWM. A control technique and operational procedure are also developed, both theoretically and experimentally. The experimental results clearly verify the theoretical analysis from the prototype connected to grid unity.

Keywords: Active Rectifier (AC-DC), power factor, single phase, voltage regulation

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Authors: Said Ettaieb, Kamel Hamrouni, Su Ruan

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This paper presents a new method based both on Active Shape Model and a priori knowledge about the spatio-temporal shape variation for tracking deformable structures in medical imaging. The main idea is to exploit the a priori knowledge of shape that exists in ASM and introduce new knowledge about the shape variation over time. The aim is to define a new more stable method, allowing the reliable detection of structures whose shape changes considerably in time. This method can also be used for the three-dimensional segmentation by replacing the temporal component by the third spatial axis (z). The proposed method is applied for the functional and morphological study of the heart pump. The functional aspect was studied through temporal sequences of scintigraphic images and morphology was studied through MRI volumes. The obtained results are encouraging and show the performance of the proposed method.

Keywords: active shape model, a priori knowledge, spatiotemporal shape variation, deformable structures, medical images

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Authors: Muhamad Syafiq Hakimi Kamaruddin, Norhidayah Suleiman

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Ginger extracts (Zingiber officinale Rosc.) have been attributed therapeutic properties primarily as antioxidant, anticancer, and anti-inflammatory properties. Conventional extractions including Soxhlet and maceration are commonly used to extract the bioactive compounds from plant material. Nevertheless, high energy consumption and being non-environmentally friendly are the predominant limitations of the conventional extractions method. Herein, green technology, namely supercritical carbon dioxide (scCO2) extraction, is used to study process variables' effects on extract yields. Herein, green technology, namely supercritical carbon dioxide (scCO2) extraction, is used to study process variables' effects on extract yields. A pressure (10-30 MPa), temperature (40-60 °C), and median particle size (300-600 µm) were conducted at a CO2 flow rate of 0.9 ± 0.2 g/min for 120 mins. The highest overall yield was 4.58% obtained by the scCO2 extraction conditions of 300 bar and 60 °C with 300µm of ginger powder for 120 mins. In comparison, the yield of the extract was increased considerably within a short extraction time. The results show that scCO2 has a remarkable ability over ginger extract and is a promising technology for extracting bioactive compounds from plant material.

Keywords: conventional, ginger, non-environmentally, supercritical carbon dioxide, technology

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Authors: Farideh Tabatabaee Yazdi, Fereshteh Falah, Alireza Vasiee

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Introduction: Gamma-aminobutyric acid (GABA) is a non-protein amino acid that is widely present in organisms. GABA is a kind of pharmacological and biological component and its application is wide and useful. Several important physiological functions of GABA have been characterized, such as neurotransmission and induction of hypotension. GABA is also a strong secretagogue of insulin from the pancreas and effectively inhibits small airway-derived lung adenocarcinoma and tranquilizer. Many microorganisms can produce GABA, and lactic acid bacteria have been a focus of research in recent years because lactic acid bacteria possess special physiological activities and are generally regarded as safe. Among them, the Lb. Brevis produced the highest amount of GABA. The major factors affecting GABA production have been characterized, including carbon sources and glutamate concentration. The use of food industry waste to produce valuable products such as amino acids seems to be a good way to reduce production costs and prevent the waste of food resources. In a dairy factory, a high volume of sludge is produced from a separator that contains useful compounds such as growth factors, carbon, nitrogen, and organic matter that can be used by different microorganisms such as Lb.brevis as carbon and nitrogen sources. Therefore, it is a good source of GABA production. GABA is primarily formed by the irreversible α-decarboxylation reaction of L-glutamic acid or its salts, catalysed by the GAD enzyme. In the present study, this aim was achieved for the fast-growing of Lb.brevis and producing GABA, using the dairy industry sludge as a suitable growth medium. Lactobacillus Brevis strains obtained from Microbial Type Culture Collection (MTCC) were used as model strains. In order to prepare dairy sludge as a medium, sterilization should be done at 121 ° C for 15 minutes. Lb. Brevis was inoculated to the sludge media at pH=6 and incubated for 120 hours at 30 ° C. After fermentation, the supernatant solution is centrifuged and then, the GABA produced was analyzed by the Thin Layer chromatography (TLC) method qualitatively and by the high-performance liquid chromatography (HPLC) method quantitatively. By increasing the percentage of dairy sludge in the culture medium, the amount of GABA increased. Also, evaluated the growth of bacteria in this medium showed the positive effect of dairy sludge on the growth of Lb.brevis, which resulted in the production of more GABA. GABA-producing LAB offers the opportunity of developing naturally fermented health-oriented products. Although some GABA-producing LAB has been isolated to find strains suitable for different fermentations, further screening of various GABA-producing strains from LAB, especially high-yielding strains, is necessary. The production of lactic acid, bacterial gamma-aminobutyric acid, is safe and eco-friendly. The use of dairy industry waste causes enhanced environmental safety. Also provides the possibility of producing valuable compounds such as GABA. In general, dairy sludge is a suitable medium for the growth of Lactic Acid Bacteria and produce this amino acid that can reduce the final cost of it by providing carbon and nitrogen source.

Keywords: GABA, Lactobacillus, HPLC, dairy sludge

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Authors: Włodzimierz Lewandowski, Renata Świsłocka, Aleksandra Golonko, Grzegorz Świderski, Monika Kalinowska

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Caffeic acid (3,4-dihydroxycinnamic) is distributed in a free form or as ester conjugates in many fruits, vegetables and seasonings including plants used for medical purpose. Caffeic acid is present in propolis – a substance with exceptional healing properties used in natural medicine since ancient times. The antioxidant, antibacterial, antiinflammatory and anticarcinogenic properties of caffeic acid are widely described in the literature. The biological activity of chemical compounds can be modified by the synthesis of their derivatives or metal complexes. The structure of the compounds determines their biological properties. This work is a continuation of the broader topic concerning the investigation of the correlation between the electronic charge distribution and biological (anticancer and antioxidant) activity of the chosen phenolic acids and their metal complexes. In the framework of this study the synthesis of new metal complexes of sodium, magnesium, aluminium, iron (III) ruthenium (III) and osmium (III) with caffeic acid was performed. The spectroscopic properties of these compounds were studied by means of FT-IR, FT-Raman, UV-Vis, ¹H and ¹³C NMR. The quantum-chemical calculations (at B3LYP/LAN L2DZ level) of caffeic acid and selected complexes were done. Moreover the antioxidant properties of synthesized complexes were studied in relation to selected stable radicals (method of reduction of DPPH and method of reduction of ABTS). On the basis of the differences in the number, intensity and locations of the bands from the IR, Raman, UV/Vis and NMR spectra of caffeic acid and its metal complexes the effect of metal cations on the electronic system of ligand was discussed. The geometry, theoretical spectra and electronic charge distribution were calculated by the use of Gaussian 09 programme. The geometric aromaticity indices (Aj – normalized function of the variance in bond lengths; BAC - bond alternation coefficient; HOMA – harmonic oscillator model of aromaticity and I₆ – Bird’s index) were calculated and the changes in the aromaticity of caffeic acid and its complexes was discussed. This work was financially supported by National Science Centre, Poland, under the research project number 2014/13/B/NZ7/02-352.

Keywords: antioxidant properties, caffeic acid, metal complexes, spectroscopic methods

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Authors: Kholoud Abdulaziz, Kholoud Al-Najdi, Abdullah Kadri, Konstantinos E. Kakosimos

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The Middle East area is highly affected by air pollution induced by anthropogenic and natural phenomena. There is evidence that air pollution, especially particulates, greatly affects the population health. Many studies have raised a warning of the high concentration of particulates and their affect not just around industrial and construction areas but also in the immediate working and living environment. One of the methods to study air quality is continuous and periodic monitoring using active or passive samplers. Active monitoring and sampling are the default procedures per the European and US standards. However, in many cases they have been inefficient to accurately capture the spatial variability of air pollution due to the small number of installations; which eventually is attributed to the high cost of the equipment and the limited availability of users with expertise and scientific background. Another alternative has been found to account for the limitations of the active methods that is the passive sampling. It is inexpensive, requires no continuous power supply, and easy to assemble which makes it a more flexible option, though less accurate. This study aims to investigate and evaluate the use of passive sampling for particulate matter pollution monitoring in dry tropical climates, like in the Middle East. More specifically, a number of field measurements have be conducted, both indoors and outdoors, at Qatar and the results have been compared with active sampling equipment and the reference methods. The samples have been analyzed, that is to obtain particle size distribution, by applying existing laboratory techniques (optical microscopy) and by exploring new approaches like the white light interferometry to. Then the new parameters of the well-established model have been calculated in order to estimate the atmospheric concentration of particulates. Additionally, an extended literature review will investigate for new and better models. The outcome of this project is expected to have an impact on the public, as well, as it will raise awareness among people about the quality of life and about the importance of implementing research culture in the community.

Keywords: air pollution, passive samplers, interferometry, indoor, outdoor

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Authors: Aditi Taunk, George Iskander, Kitty Ka Kit Ho, Mark Willcox, Naresh Kumar

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Bacterial infections on biomaterial implants and medical devices accounts for 60-70% of all hospital acquired infections (HAIs). Treatment or removal of these infected devices results in high patient mortality and morbidity along with increased hospital expenses. In addition, with no effective strategies currently available and rapid development of antibacterial resistance has made device-related infections extremely difficult to treat. Therefore, in this project we have developed biomaterial surfaces using antibacterial compounds that inhibit biofilm formation by interfering with the bacterial communication mechanism known as quorum sensing (QS). This study focuses on covalent attachment of potent quorum sensing (QS) inhibiting compounds, halogenated furanones (FUs) and dihydropyrrol-2-ones (DHPs), onto glass surfaces. The FUs were attached by photoactivating the azide groups on the surface, and the acid functionalized DHPs were immobilized on amine surface via EDC/NHS coupling. The modified surfaces were tested in vitro against pathogenic organisms such as Staphylococcus aureus and Pseudomonas aeruginosa using confocal laser scanning microscopy (CLSM). Successful attachment of compounds on the substrates was confirmed by X-ray photoelectron spectroscopy (XPS) and contact angle measurements. The antibacterial efficacy was assessed, and significant reduction in bacterial adhesion and biofilm formation was observed on the FU and DHP coated surfaces. The activity of the coating was dependent upon the type of substituent present on the phenyl group of the DHP compound. For example, the ortho-fluorophenyl DHP (DHP-2) exhibited 79% reduction in bacterial adhesion against S. aureus and para-fluorophenyl DHP (DHP-3) exhibited 70% reduction against P. aeruginosa. The results were found to be comparable to DHP coated surfaces prepared in earlier study via Michael addition reaction. FUs and DHPs were able to retain their in vitro antibacterial efficacy after covalent attachment via azide chemistry. This approach is a promising strategy to develop efficient antibacterial biomaterials to reduce device related infections.

Keywords: antibacterial biomaterials, biomedical device-related infections, quorum sensing, surface functionalization

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Authors: Jovana M. Ćirković, Aleksandar M. Radojković, Sanja Z. Perać, Jelena N. Jovanović, Zorica M. Branković, Slobodan D. Milanović, Ivan Lj. Milenković, Jovan N. Dobrosavljević, Nemanja V. Simović, Vanja M. Tadić, Ana R. Žugić, Goran O. Branković

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The protection of forests is a national interest and of strategic importance in every country. The spongy moth (Lymantria dispar) is a damaging invasive pest that can weaken and destroy trees by defoliating them. Chemical pesticides commonly used to protect forests against spongy moths not only have a negative impact on terrestrial and aquatic organisms/ecosystems but also often fail to provide significant protection. Therefore, many eco-friendly alternatives have been considered. Within this research, a new biopesticide was developed based on the method of nanoencapsulation of plant extracts in a biopolymer matrix, which provides a slow release of the active components during a substantial time period. The antifeedant activity of plant extracts of common (Fraxinus excelsior L.), manna (F. ornus L.) ash tree, and the tree of heaven Ailanthus altissima (Mill.) was tested on the spongy moth (Lymantria dispar L, 1758) larvae. To test the antifeedant activity of these compounds, the choice and non-choice tests in laboratory conditions for different plant extract concentrations (0.01, 0.1, 0.5, and 1 % v/v) were carried out. In both cases, the best results showed formulations based on the tree of heaven and common ash for the concentration of 1%, with deterioration indices of 163 and 132, respectively. The main benefit of these formulations is their versatility, effectiveness, prolonged effect, and because they are completely environmentally acceptable. Therefore, they can be considered for suppression of the spongy moth in forest ecosystems.

Keywords: Ailanthus altissima (Mill.), Fraxinus excelsior L., encapsulation, Lymantria dispar

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Authors: Vaishali Patil, Neeraj Masand

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In older people, Alzheimer’s disease (AD) is turning out to be a lethal disease. According to the amyloid hypothesis, aggregation of the amyloid β–protein (Aβ), particularly its 42-residue variant (Aβ42), plays direct role in the pathogenesis of AD. Aβ is generated through sequential cleavage of amyloid precursor protein (APP) by β–secretase (BACE) and γ–secretase (GS). Thus in the treatment of AD, γ-secretase modulators (GSMs) are potential disease-modifying as they selectively lower pathogenic Aβ42 levels by shifting the enzyme cleavage sites without inhibiting γ–secretase activity. This possibly avoids known adverse effects observed with complete inhibition of the enzyme complex. Virtual screening, via drug-like ADMET filter, QSAR and molecular docking analyses, has been utilized to identify novel γ–secretase modulators with sulphonamide nucleus. Based on QSAR analyses and docking score, some novel analogs have been synthesized. The results obtained by in silico studies have been validated by performing in vivo analysis. In the first step, behavioral assessment has been carried out using Scopolamine induced amnesia methodology. Later the same series has been evaluated for neuroprotective potential against the oxidative stress induced by Scopolamine. Biochemical estimation was performed to evaluate the changes in biochemical markers of Alzheimer’s disease such as lipid peroxidation (LPO), Glutathione reductase (GSH), and Catalase. The Scopolamine induced amnesia model has shown increased Acetylcholinesterase (AChE) levels and the inhibitory effect of test compounds in the brain AChE levels have been evaluated. In all the studies Donapezil (Dose: 50µg/kg) has been used as reference drug. The reduced AChE activity is shown by compounds 3f, 3c, and 3e. In the later stage, the most potent compounds have been evaluated for Aβ42 inhibitory profile. It can be hypothesized that this series of alkyl-aryl sulphonamides exhibit anti-AD activity by inhibition of Acetylcholinesterase (AChE) enzyme as well as inhibition of plaque formation on prolong dosage along with neuroprotection from oxidative stress.

Keywords: gamma-secretase inhibitors, Alzzheimer's disease, sulphonamides, QSAR

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Authors: Strahinja Z. Kovačević, Lidija R. Jevrić, Sanja O. Podunavac Kuzmanović

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The relationship between antibacterial activity of eighteen different substituted benzimidazole derivatives and their molecular characteristics was studied using chemometric QSAR (Quantitative Structure–Activity Relationships) approach. QSAR analysis has been carried out on inhibitory activity towards Staphylococcus aureus, by using molecular descriptors, as well as minimal inhibitory activity (MIC). Molecular descriptors were calculated from the optimized structures. Principal component analysis (PCA) followed by hierarchical cluster analysis (HCA) and multiple linear regression (MLR) was performed in order to select molecular descriptors that best describe the antibacterial behavior of the compounds investigated, and to determine the similarities between molecules. The HCA grouped the molecules in separated clusters which have the similar inhibitory activity. PCA showed very similar classification of molecules as the HCA, and displayed which descriptors contribute to that classification. MLR equations, that represent MIC as a function of the in silico molecular descriptors were established. The statistical significance of the estimated models was confirmed by standard statistical measures and cross-validation parameters (SD = 0.0816, F = 46.27, R = 0.9791, R2CV = 0.8266, R2adj = 0.9379, PRESS = 0.1116). These parameters indicate the possibility of application of the established chemometric models in prediction of the antibacterial behaviour of studied derivatives and structurally very similar compounds.

Keywords: antibacterial, benzimidazole, molecular descriptors, QSAR

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Authors: Mona Marzouk, Nesrine Hegazi, Aliaa Ragheb, Mona El Shabrawy, Salwa Kawashty

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The whole plant of Matthiola longipetala (Brassicaceae) was extracted by 70% methanol to give the total aqueous methanol extract (AME), which was defatted by hexane yielded hexane extract (HE) and defatted AME (DAME). HE was analyzed through GC/MS assay and revealed the detection of 28 non-polar compounds. In addition, the chemical investigation of DAME led to the isolation and purification of twelve flavonoids and three chlorogenic acids. Their structures were interpreted through chemical (complete and partial acid hydrolysis) and spectroscopic analysis (MS, UV, 1D and 2D NMR). Among them, nine compounds have been isolated for the first time from M. longipetala. Moreover, LC-ESI-MS analysis of DAME was achieved to detect additional 46 metabolites, including phospholipids, organic acids, phenolic acids and flavonoids. The biological activity of AME, HE and DAME against alloxan inducing oxidative stress and diabetes in male rats was investigated. Diabetes was induced using a single dose of Alloxan (150 mg/kg b.wt.). HE and DAME significantly increased serum GSH content in rats (37.3±0.7 and 35.9±0.6 mmol/l) compared to diabetic rats (21.8±0.3) and vitamin E (36.2±1.1) at P<0.01. Also, HE, DAME and AME revealed a significant acute anti-hyperglycemic effect potentiated after four weeks of treatment with blood glucose levels of 96.2±5.4, 98.7±6.1 and 98.9±8.6 mg/dl, respectively, compared to diabetic rats (263.4±7.8) and metaformin group (81.9±2.4) at P<0.01.

Keywords: Brassicaceae, Flavonoid, LCMS/MS, Matthiola

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Authors: Birgul Hizlar, Sibel Karakaya

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Nowadays, consumers are more and more aware of the benefits beyond basic nutrition provided by food and food compounds. Between these, carotenoids have been demonstrated to exhibit multiple health benefits (for example, some types of cancer, cardiovascular diseases, eye disorders, among others). However, carotenoid bioaccessibility and bioavailability is generally rather low due to their specific localization in plant tissue and lipophilic nature. This situation is worldwide issue, since both developed and developing countries have their interest and benefits in increasing the uptake of carotenoids from the human diet. Recently, a new class of foods designed to improve the bioaccessibility/bioavailability of orally administered bioactive compounds is introduced: excipient foods. Excipient foods are specially designed foods which are prepared depending on the physicochemical properties of target bioactive compounds and increasing the bioavailability or bioaccessibility of bioactive compound. In this study, effects of food matrix (greating, boiling and mashing) and different excipient foods (olive oil, lemon juice, whey curd and dried artichoke leaf powder) on bioaccessibility of β-carotene in carrot were investigated by means of simulating in vitro gastrointestinal (GI) digestion. β-carotene contents of grated, boiled and mashed (after boiling process) carrots were 79.28, 147.63 and 151.19 μg/g respectively. No significant differences among boiled and mashed samples indicated that mashing process had no effect on the release of β-carotene from the food matrix (p > 0.05). On the contrary, mashing causes significant increase in the β-carotene bioaccessibility (p < 0.05). The highest β-carotene content was found in the mashed carrots incorporated with olive oil and lemon juice (C2). However, no significant differences between that sample and C1 (mashed carrot with lemon juice, olive oil, dried artichoke leaf powder), C3 (mashed carrot with addition of olive oil, lemon juice, whey curd) and). Similarly, the highest β-carotene bioaccessibility (50.26%) was found mashed C3 sample (p < 0.05). The increase in the bioaccessibility was approximately 5 fold and 50 fold when compared to grated and mashed samples containing olive oil, lemon juice and whey curd. The results demonstrate that both, food matrix and excipient foods, are able to increase the bioaccessibility of β-carotene.

Keywords: bioaccessibility, carotenoids, carrot, β-carotene

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Authors: Shawn Michael Condon

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Current research on teaching expressivity mainly involves instrumentalists. This study focuses on choral singers’ preference of priming techniques based on four methods for teaching expressivity. 112 choral singers answered the survey about their preferred methods for priming expressivity (vocal modelling, using metaphor, tapping into felt emotions, and drawing on past experiences) in three conditions (active, passive, and instructor). Analysis revealed higher preference for drawing on past experience among more experienced singers. The most preferred technique in the passive and instructor roles was vocal modelling, with metaphors and tapping into felt emotions favoured in an active role. Priming techniques are often used in combination with other methods to enhance singing technique or expressivity and are dependent upon the situation, repertoire, and the preferences of the instructor and performer.

Keywords: emotion, expressivity, performance, singing, teaching

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Authors: Natia Jalagonia, Jimsher Maisuradze, Karlo Barbakadze, Tinatin Kuchukhidze

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At present intensive scientific researches of ceramics, cermets and metal alloys have been conducted for improving materials physical-mechanical characteristics. In purpose of increasing impact strength of ceramics based on alumina, simple method of graphene homogenization was developed. Homogeneous distribution of graphene (homogenization) in pressing composite became possible through the connection of functional groups of graphene oxide (-OH, -COOH, -O-O- and others) and alumina superficial OH groups with aluminum organic compounds. These two components connect with each other with -O-Al–O- bonds, and by their thermal treatment (300–500°C), graphene and alumina phase are transformed. Thus, choosing of aluminum organic compounds for modification is stipulated by the following opinion: aluminum organic compounds fragments fixed on graphene and alumina finally are transformed into an integral part of the matrix. By using of other elements as modifier on the matrix surface (Al2O3) other phases are transformed, which change sharply physical-mechanical properties of ceramic composites, for this reason, effect caused by the inclusion of graphene will be unknown. Fixing graphene fragments on alumina surface by alumoorganic compounds result in new type graphene-alumina complex, in which these two components are connected by C-O-Al bonds. Part of carbon atoms in graphene oxide are in sp3 hybrid state, so functional groups (-OH, -COOH) are located on both sides of graphene oxide layer. Aluminum organic compound reacts with graphene oxide at the room temperature, and modified graphene oxide is obtained: R2Al-O-[graphene]–COOAlR2. Remaining Al–C bonds also reacts rapidly with surface OH groups of alumina. In a result of these process, pressing powdery composite [Al2O3]-O-Al-O-[graphene]–COO–Al–O–[Al2O3] is obtained. For the purpose, graphene oxide suspension in dry toluene have added alumoorganic compound Al(iC4H9)3 in toluene with equimolecular ratio. Obtained suspension has put in the flask and removed solution in a rotary evaporate presence nitrogen atmosphere. Obtained powdery have been researched and used to consolidation of ceramic materials based on alumina. Ceramic composites are obtained in high temperature vacuum furnace with different temperature and pressure conditions. Received ceramics do not have open pores and their density reaches 99.5 % of TD. During the work, the following devices have been used: High temperature vacuum furnace OXY-GON Industries Inc (USA), device of spark-plasma synthesis, induction furnace, Electronic Scanning Microscopes Nikon Eclipse LV 150, Optical Microscope NMM-800TRF, Planetary mill Pulverisette 7 premium line, Shimadzu Dynamic Ultra Micro Hardness Tester DUH-211S, Analysette 12 Dynasizer and others.

Keywords: graphene oxide, alumo-organic, ceramic

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Authors: M. A. Hamza, H. A. Bosila, M. A. Zewil, I. M. Harridy

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Silymarin is one active component extracted from milk thistle Silybum marianum; it is flavonoid recognized for its ability to benefit people with liver disorders and as a protective compound against liver damaging agents. For this reason, this research aims to study the effect of growth regulators (BA+NAA) and explant type (cotyledon, hypocotyl, and root) to increase the growth and active ingredients (silymarin) in callus of S. mariaum plant. The results showed that cotyledon explant which have been cultured in MS medium supplemented with BA 0.4 mg/l. +NAA 0.25 mg/l. Led to obtain the best results in callus fresh weight (1.847a) and callus dry weight (0.155a). On the other hand, the same explant (cotyledon) cultured in MS medium supplemented with BA 1.6 mg/l. + NAA 0.5 mg/l. The suitable condition to silymarin content (0.132 mg/100 mg dry weight). And also, it turned out, lack of importance of the use of hypocotyl and root in the production of callus and silymarin compared to cotyledon.

Keywords: silybum, callus, tissue culture, cotyledon

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Authors: Anwar H. Radwan, Jan Mrlina, El-Sayed A. Issawy, Ali Rayan, Salah M. Mahmoud

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Geodynamic investigations in the Aswan Lake region were started after the M=5.5 earthquake in 1981, triggered by the lake water fluctuations. Besides establishing the seismological networks, also the geodetic observations focused on the Kalabsha and Sayal fault zones were started. It was found that the Kalabsha fault is an active dextral strike-slip with normal component indicating uplift on its southern side. However, the annual velocity rates in both components do not exceed 2 mm/y, and do not therefore represent extremely active faulting. We also launched gravity monitoring in 1997, and performed another two campaigns in 2000 and 2002. The observed non- tidal temporal gravity changes indicate rather the flood water infiltration into the porous Nubian sandstone, than tectonic stress effect. The station nearest to the lake exhibited about 60 μGal positive gravity change within the 1997-2002 period.

Keywords: gravity monitoring, surface movements, Lake Aswan, groundwater change

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Authors: Mohamed Abdelfattah Meawad Hamza, H. A. Bosila, M. A. Zewil

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This research aims to study the effect of different sources of elicitors for increase growth and active ingredients in callus of Echinacea purpurea plant. Callus that have been obtained from leaf explant, was used to conduct the following studies. A study of the impact of both the phenylalanine and tyrosine (50, 100,150 and 200 mg/l.) individually and casein hydrolysate (100, 200 and 300 mg/l.) supplemented to MS medium. Results show that Casein hydrolysate 100 mg/l. has achieved the better results in both callus fresh weight 1.881 g/explant after 8 weeks of the incubation period and callus growth rate 0.398 g/explant after 6 weeks of the incubation period, while gave add 200 mg/l. The best results in total carbohydrate 2.444 mg/ 100 mg dry weight. Phenylalanine 150 mg/l. has achieved the best results in callus dry weight 0.156 g/explant after 8 weeks of incubation period. Tyrosine 200 mg/l. recorded the best result for positive production of caffeic acid 0.460 mg/ 100 mg dry weight after 4 weeks incubation period.

Keywords: tissue culture, echinacea, tyrosine, casein

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Authors: Beng Zhen Yeow

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In most work that involves children, the voice of the children is often not heard. This is ironic since a lot of discussions might involve their welfare and safety. It might seem natural that the professionals should hear from them about what they wish for instead of deciding what is best for them. However, this, unfortunately, might be more the exception than the norm in most case and hence in many instances, children are merely 'subjects' in conversations about safety instead of active participants in the construction or creation of safety in the family. There might be many reasons why it does not happen in our work. Firstly, professionals have learnt how to 'socialise' into their professional roles and hence in the process become 'un-childlike'. Secondly, there is also a lack of professional training with regards to how to talk with children. Finally, there might be also a lack of concrete tools and techniques that are developed to facilitate the process. In this paper, the case study method is used to show how the idea of safety could be concretised and discussed with children and their family members, and hence making them active participants and co-creators of their own safety. Specific skills and techniques are highlighted through the case study. In this case, there was improvement in outcomes like no repeated offence or abuse. In addition, children were also able to advocate for their own safety after six months of intervention and how the family members were able to explicitly say what they can do to improve safety. The professionals in the safety network reported significant improvements. On top of that, the abused child who was removed due to child protection concerns, had verbalized observations of change in mother’s parenting abilities, and has requested for home leave to begin due to ownership of safety planning and having confidence to co-create safety for her siblings and herself together with the professionals in the safety network. Children becoming active participants in the co-creation of safety not only serve the purpose in allowing them to own a 'voice' but at the same time, give them greater confidence to protect themselves at home and in other contexts outside of home.

Keywords: partnering for safety, collaborative social work, family and systemic psychotherapy, child protection

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