Search results for: perovskite solar cell

Authors: Eleftheria Tzamali, Panayiota Poirazi, Ioannis G. Tollis, Martin Reczko

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Stable bacterial polymorphism on a single limiting resource may appear if between the evolved strains metabolic interactions take place that allow the exchange of essential nutrients [8]. Towards an attempt to predict the possible outcome of longrunning evolution experiments, a network based on the metabolic capabilities of homogeneous populations of every single gene knockout strain (nodes) of the bacterium E. coli is reconstructed. Potential metabolic interactions (edges) are allowed only between strains of different metabolic capabilities. Bacterial communities are determined by finding cliques in this network. Growth of the emerged hypothetical bacterial communities is simulated by extending the metabolic flux balance analysis model of Varma et al [2] to embody heterogeneous cell population growth in a mutual environment. Results from aerobic growth on 10 different carbon sources are presented. The upper bounds of the diversity that can emerge from single-cloned populations of E. coli such as the number of strains that appears to metabolically differ from most strains (highly connected nodes), the maximum clique size as well as the number of all the possible communities are determined. Certain single gene deletions are identified to consistently participate in our hypothetical bacterial communities under most environmental conditions implying a pattern of growth-condition- invariant strains with similar metabolic effects. Moreover, evaluation of all the hypothetical bacterial communities under growth on pyruvate reveals heterogeneous populations that can exhibit superior growth performance when compared to the performance of the homogeneous wild-type population.

Keywords: Bacterial polymorphism, clique identification, dynamic FBA, evolution, metabolic interactions.

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Authors: Nihat Hakan Akyol, Irfan Yolcubal

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In-situ chemical oxidation (ISCO) has been widely used for source zone remediation of Dense Nonaqueous Phase Liquids (DNAPLs) in subsurface environments. DNAPL source zones for karst aquifers are generally located in epikarst where the DNAPL mass is trapped either in karst soil or at the regolith contact with carbonate bedrock. This study aims to investigate the performance of oxidation of residual trichloroethylene found in such environments by potassium permanganate. Batch and flow cell experiments were conducted to determine the kinetics and the mass removal rate of TCE. pH change, Cl production, TCE and MnO4 destruction were monitored routinely during experiments. Nonreactive tracer tests were also conducted prior and after the oxidation process to determine the influence of oxidation on flow conditions. The results show that oxidant consumption rate of the calcareous epikarst soil was significant and the oxidant demand was determined to be 20 g KMnO4/kg soil. Oxidation rate of residual TCE (1.26x10-3 s-1) was faster than the oxidant consumption rate of the soil (2.54 - 2.92x10-4 s-1) at only high oxidant concentrations (> 40 mM KMnO4). Half life of TCE oxidation ranged from 7.9 to 10.7 min. Although highly significant fraction of residual TCE mass in the system was destroyed by permanganate oxidation, TCE concentration in the effluent remained above its MCL. Flow interruption tests indicate that efficiency of ISCO was limited by the rate of TCE dissolution and the rate-limited desorption of TCE. The residence time and the initial concentration of the oxidant in the source zone also controlled the efficiency of ISCO in epikarst.

Keywords: Epikarst, in-situ chemical oxidation, permanganate.

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Authors: E. M. Vieira, C. S. Vieira, L. P. Bonifácio, L. M. de Oliveira Ciabati, A. C. A. Franzon, F. S. Zaratini, J. A. C. Sanchez, M. S. Andrade, J. P. Dias de Souza

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The quality of prenatal care is key to reduce maternal morbidity and mortality. Communication between the health service and users can stimulate prevention and care. M-health has been an important and low cost strategy to health education. The PRENACEL programme (prenatal in the cell phone) was developed. It consists of a programme of information via SMS from the 20^th week of pregnancy up to 12^th week after delivery. Messages were about prenatal care, birth, contraception and breastfeeding. Communication of the pregnant woman asking questions about their health was possible. The objective of this study was to evaluate the implementation of PRENACEL as a useful complement to the standard prenatal care. Twenty health clinics were selected and randomized by cluster, 10 as the intervention group and 10 as the control group. In the intervention group, women and their partner were invited to participate. The control group received the standard prenatal care. All women were interviewed in the immediate post-partum and in the 12^th and 24^th week post-partum. Most women were married, had more than 8 years of schooling and visit the clinic more than 6 times during prenatal care. The intervention group presented lowest percentage of higher economic participants (5.6%), less single mothers and no drug user. It also presented more prenatal care visits than the control group and it was less likely to present Severe Acute Maternal Mortality when compared to control group as well as higher percentage of partners (75.4%) was present at the birth compared to control group. Although the study is still being carried out, preliminary data are showing positive results of the compliance of women to prenatal care.

Keywords: Cellphone, health technology, prenatal care, prevention.

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Authors: Yemisi Rufina Alli Smith, Isaac Gbadura Adanlawo

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Liver disorders are one of the major problems of the world. Despite its frequent occurrence, high morbidity and high mortality, its medical management is currently inadequate. This study was designed to evaluate the hepatoprotective effect of saponin extract of the root of Garcinia kola on the integrity of the liver of paracetamol induced wistar albino rats. Twenty five (25) male adult wistar albino rats were divided into five (5) groups. Group I was the Control group that received distilled water only, group II was the negative control that received 2 g/kg of paracetamol on the 13th day, and group III, IV and V were pre-treated with 100, 200 and 400mg/kg of the saponin extract before inducing the liver damage on the 13th day with 2 g/kg of paracetamol. Twenty four (24) h after administration, the rats were sacrificed and blood samples were collected. The serum Alanine Transaminase (ALT), Aspartate Transaminase (AST), Alkaline Phosphatase (ALP) activities, Bilirubin and conjugated bilirubin, glucose and protein concentrations were evaluated. The liver was fixed immediately in Formalin and was processed and stained in Haematoxylin and Eosin (H&E). Administration of saponin extract from the root of Garcinia kola significantly decreased paracetamol induced elevated enzymes in the test group. Also histological observations showed that saponin extract of the root of Garcinia kola exhibited a significant liver protection against the toxicant as evident by the cells trying to return to normal. Saponin extract from the root of Garcinia kola indicated a protection of structural integrity of the hepatocytic cell membrane and regeneration of the damaged liver.

Keywords: Garcinia kola, Hepatoprotective, paracetamol, Saponin.

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Authors: Luciana C. Ramos, Leandro J. Sousa, Antônio Ferreira da Silva, Valéria Gomes Oliveira Falcão, Suzana T. Cunha Lima

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The commercial production of biodiesel using microalgae demands a high-energy input for harvesting biomass, making production economically unfeasible. Methods currently used involve mechanical, chemical, and biological procedures. In this work, a flocculation system is presented as a cost and energy effective process to increase biomass production of Phaeodactylum tricornutum. This diatom is the only species of the genus that present fast growth and lipid accumulation ability that are of great interest for biofuel production. The algae, selected from the Bank of Microalgae, Institute of Biology, Federal University of Bahia (Brazil), have been bred in tubular reactor with photoperiod of 12 h (clear/dark), providing luminance of about 35 μmol photons m^-2s^-1, and temperature of 22 °C. The medium used for growing cells was the Conway medium, with addition of silica. The seaweed growth curve was accompanied by cell count in Neubauer camera and by optical density in spectrophotometer, at 680 nm. The precipitation occurred at the end of the stationary phase of growth, 21 days after inoculation, using two methods: centrifugation at 5000 rpm for 5 min, and electro-flocculation at 19 EPD and 95 W. After precipitation, cells were frozen at -20 °C and, subsequently, lyophilized. Biomass obtained by electro-flocculation was approximately four times greater than the one achieved by centrifugation. The benefits of this method are that no addition of chemical flocculants is necessary and similar cultivation conditions can be used for the biodiesel production and pharmacological purposes. The results may contribute to improve biodiesel production costs using marine microalgae.

Keywords: Biomass, diatom, flocculation, microalgae.

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Authors: B. Chouhan, A. Denesyuk, J. Heino, M. S. Johnson, K. Denessiouk

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Integrins are a large family of multidomain α/β cell signaling receptors. Some integrins contain an additional inserted I domain, whose earliest expression appears to be with the chordates, since they are observed in the urochordates Ciona intestinalis (vase tunicate) and Halocynthia roretzi (sea pineapple), but not in integrins of earlier diverging species. The domain-s presence is viewed as a hallmark of integrins of higher metazoans, however in vertebrates, there are clearly three structurally-different classes: integrins without I domains, and two groups of integrins with I domains but separable by the presence or absence of an additional αC helix. For example, the αI domains in collagen-binding integrins from Osteichthyes (bony fish) and all higher vertebrates contain the specific αC helix, whereas the αI domains in non-collagen binding integrins from vertebrates and the αI domains from earlier diverging urochordate integrins, i.e. tunicates, do not. Unfortunately, within the early chordates, there is an evolutionary gap due to extinctions between the tunicates and cartilaginous fish. This, coupled with a knowledge gap due to the lack of complete genomic data from surviving species, means that the origin of collagen-binding αC-containing αI domains remains unknown. Here, we analyzed two available genomes from Callorhinchus milii (ghost shark/elephant shark; Chondrichthyes – cartilaginous fish) and Petromyzon marinus (sea lamprey; Agnathostomata), and several available Expression Sequence Tags from two Chondrichthyes species: Raja erinacea (little skate) and Squalus acanthias (dogfish shark); and Eptatretus burgeri (inshore hagfish; Agnathostomata), which evolutionary reside between the urochordates and osteichthyes. In P. marinus, we observed several fragments coding for the αC-containing αI domain, allowing us to shed more light on the evolution of the collagen-binding integrins.

Keywords: Integrin αI domain, integrin evolution, collagen binding, structure, αC helix

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Authors: Jihad S. Daba (Jean-Pierre Dubois), Philip Jreije

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Speckled images arise when coherent microwave, optical, and acoustic imaging techniques are used to image an object, surface or scene. Examples of coherent imaging systems include synthetic aperture radar, laser imaging systems, imaging sonar systems, and medical ultrasound systems. Speckle noise is a form of object or target induced noise that results when the surface of the object is Rayleigh rough compared to the wavelength of the illuminating radiation. Detection and estimation in images corrupted by speckle noise is complicated by the nature of the noise and is not as straightforward as detection and estimation in additive noise. In this work, we derive stochastic models for speckle noise, with an emphasis on speckle as it arises in medical ultrasound images. The motivation for this work is the problem of segmentation and tissue classification using ultrasound imaging. Modeling of speckle in this context involves partially developed speckle model where an underlying Poisson point process modulates a Gram-Charlier series of Laguerre weighted exponential functions, resulting in a doubly stochastic filtered Poisson point process. The statistical distribution of partially developed speckle is derived in a closed canonical form. It is observed that as the mean number of scatterers in a resolution cell is increased, the probability density function approaches an exponential distribution. This is consistent with fully developed speckle noise as demonstrated by the Central Limit theorem.

Keywords: Doubly stochastic filtered process, Poisson point process, segmentation, speckle, ultrasound

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Authors: A. A. M. Azoddein, Y. Nuratri, A. B. Bustary, F. A. M. Azli, S. C. Sayuti

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Pseudomonas putida is a potential strain in biological treatment to remove mercury contained in the effluent of petrochemical industry due to its mercury reductase enzyme that able to reduce ionic mercury to elementary mercury. Freeze-dried P. putida allows easy, inexpensive shipping, handling and high stability of the product. This study was aimed to freeze dry P. putida cells with addition of lyoprotectant. Lyoprotectant was added into the cells suspension prior to freezing. Dried P. putida obtained was then mixed with synthetic mercury. Viability of recovery P. putida after freeze dry was significantly influenced by the type of lyoprotectant. Among the lyoprotectants, tween 80/ sucrose was found to be the best lyoprotectant. Sucrose able to recover more than 78% (6.2E+09 CFU/ml) of the original cells (7.90E+09CFU/ml) after freeze dry and able to retain 5.40E+05 viable cells after 4 weeks storage in 4oC without vacuum. Polyethylene glycol (PEG) pre-treated freeze dry cells and broth pre-treated freeze dry cells after freeze-dry recovered more than 64% (5.0 E+09CFU/ml) and >0.1% (5.60E+07CFU/ml). Freeze-dried P. putida cells in PEG and broth cannot survive after 4 weeks storage. Freeze dry also does not really change the pattern of growth P. putida but extension of lag time was found 1 hour after 3 weeks of storage. Additional time was required for freeze-dried P. putida cells to recover before introduce freeze-dried cells to more complicated condition such as mercury solution. The maximum mercury reduction of PEG pre-treated freeze-dried cells after freeze dry and after storage 3 weeks was 56.78% and 17.91%. The maximum of mercury reduction of tween 80/sucrose pre-treated freeze-dried cells after freeze dry and after storage 3 weeks were 26.35% and 25.03%. Freeze dried P. putida was found to have lower mercury reduction compare to the fresh P. putida that has been growth in agar. Result from this study may be beneficial and useful as initial reference before commercialize freeze-dried P. putida.

Keywords: Pseudomonas putida, freeze-dry, PEG, Tween80/Sucrose, mercury, cell viability.

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Authors: Alberto Abello Moreno-Cid

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Mummification was the process through which immortality was granted to the deceased, so it was of extreme importance to the Egyptians. The techniques of embalming had evolved over the centuries, and specialists created increasingly sophisticated tools. However, due to its eminently religious nature, knowledge about everything related to this practice was jealously preserved, and the testimonies that have survived to our time are scarce. For this reason, embalming instruments found in archaeological excavations are uncommon. The tomb of the Vizier Amenhotep Huy (AT No. -28-), located in the el-Assasif necropolis that is being excavated since 2009 by the team of the Institute of Ancient Egyptian Studies, has been the scene of some discoveries of this type that evidences the existence of mummification practices in this place after the New Kingdom. The clysters or enemas are the fundamental tools in the second type of mummification described by the historian Herodotus to introduce caustic solutions inside the body of the deceased. Nevertheless, such objects only have been found in three locations: the tomb of Ankh-Hor in Luxor, where a copper enema belonged to the prophet of Ammon Uah-ib-Ra came to light; the excavation of the tomb of Menekh-ib-Nekau in Abusir, where was also found one made of copper; and the excavations in the Bucheum, where two more artifacts were discovered, also made of copper but in different shapes and sizes. Both of them were used for the mummification of sacred animals and this is the reason they vary significantly. Therefore, the object found in the tomb No. -28-, is the first known made of faience of all these peculiar tools and the oldest known until now, dated in the Third Intermediate Period (circa 1070-650 B.C.). This paper bases its investigation on the study of those parallelisms, the material, the current archaeological context and the full analysis and reconstruction of the object in question. The key point is the use of faience in the production of this item: creating a device intended to be in constant use seems to be a first illogical compared to other samples made of copper. Faience around the area of Deir el-Bahari had a strong religious component, associated with solar myths and principles of the resurrection, connected to the Osirian that characterises the mummification procedure. The study allows to refute some of the premises which are held unalterable in Egyptology, verifying the utilization of these sort of pieces, understanding its way of use and showing that this type of mummification was also applied to the highest social stratum, in which case the tools were thought out of an exceptional quality and religious symbolism.

Keywords: Clyster, el-Assasif, embalming, faience enema, mummification, Theban necropolis.

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Authors: S. M. M. Syairah, M. H. Rajikin, A-R. Sharaniza

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Several embryonic cellular mechanism including cell cycle, growth and apoptosis are regulated by phosphatidylinositol-3- kinase (PI3K)/Akt signaling pathway. The goal of present study is to determine the effects of annatto (Bixa orellana)-derived δ-tocotrienol (δ-TCT) on the regulations of PI3K/Akt genes in murine morula. Twenty four 6-8 week old (23-25g) female balb/c mice were randomly divided into four groups (G1-G4; n=6). Those groups were subjected to the following treatments for 7 consecutive days: G1 (control) received tocopherol stripped corn oil, G2 was given 60 mg/kg/day of δ-TCT mixture (contains 90% delta & 10% gamma isomers), G3 was given 60 mg/kg/day of pure δ-TCT (>98% purity) and G4 received 60 mg/kg/day α-TOC. On Day 8, females were superovulated with 5 IU Pregnant Mare’s Serum Gonadotropin (PMSG) for 48 hours followed with 5 IU human Chorionic Gonadotropin (hCG) before mated with males at the ratio of 1:1. Females were sacrificed by cervical dislocation for embryo collection 48 hours post-coitum. About fifty morulas from each group were used in the gene expression analyses using Affymetrix QuantiGene Plex 2.0 Assay. Present data showed a significant increase (p<0.05) in the average number (mean + SEM) of morula produced in G2 (27.32 + 0.23), G3 (25.42 + 0.21) and G4 (27.21 + 0.34) compared to control group (G1 – 14.61 + 0.25). This is parallel with the high expression of PDK1 gene with increase of 2.75-fold (G2), 3.07-fold (G3) and 3.59-fold (G4) compared to G1. From the present data, it can be concluded that supplementation with δ-TCT(s) and α-TOC induced high expression of PDK1 in G2-G4 which enhanced the PI3K/Akt signaling activity, resulting in the increased number of morula.

Keywords: Embryonic development, morula, nicotine, vitamin E.

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Authors: Ricardo Mestre

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The soundscape stands out as an agglomeration of sounds available in the world, associated with different contexts and origins, being a theme studied by various areas of knowledge, seeking to guide their benefits and their consequences, contributing to the welfare of society and other ecosystems. With the objective for a greater recognition of sound reality, through the selection and differentiation of sounds, the soundscape studies focus on the contribution for a better tuning of the world and to the balance and well-being of humanity. Sound environment, produced and created in various ways, can provide various sources of information, contributing to the orientation of the human being, alerting and manipulating him during his daily journey, like small notifications received on a cell phone or other device with these features. In this way, it becomes possible to give sound its due importance in relation to the processes of individual representation, in manners of social, professional and emotional life. Ensuring an individual representation means providing the human being with new tools for the long process of reflection by recognizing his environment, the sounds that represent him, and his perspective on his respective function in it. In order to provide more information about the importance of the sound environment inherent to the individual reality, one introduces the term sound instance, in order to refer to the whole sound field existing in the individual's life, which is divided into four distinct subfields, but essential to the process of individual representation, called sound matrix, sound cycles, sound traces and sound interference. Alongside volunteers we were able to create six representations of sound instances, based on the individual perception of his/her life, focusing on the present, past and future. With this investigation it was possible to determine that sound instance has a tool for self-recognition, considering the statements of opinion about the experience from the volunteers, reflecting about the three time lines, based on memories, thoughts and wishes.

Keywords: Sound instance, soundscape, sound art, self-recognition.

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Authors: Hala M. Abdel Mageed, Ahmed I. Omar, Shady H. E. Abdel Aleem

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This paper describes in details a commercial green building that has been designed and constructed in Marsa Matrouh, Egypt. The balance between homebuilding and the sustainable environment has been taken into consideration in the design and construction of this building. The building consists of one floor with 3 m height and 2810 m² area while the envelope area is 1400 m². The building construction fulfills the natural ventilation requirements. The glass curtain walls are about 50% of the building and the windows area is 300 m². 6 mm greenish gray tinted temper glass as outer board lite, 6 mm safety glass as inner board lite and 16 mm thick dehydrated air spaces are used in the building. Visible light with 50% transmission, 0.26 solar factor, 0.67 shading coefficient and 1.3 W/m².K thermal insulation U-value are implemented to realize the performance requirements. Optimum electrical distribution for lighting system, air conditions and other electrical loads has been carried out. Power and quantity of each type of the lighting system lamps and the energy consumption of the lighting system are investigated. The design of the air conditions system is based on summer and winter outdoor conditions. Ventilated, air conditioned spaces and fresh air rates are determined. Variable Refrigerant Flow (VRF) is the air conditioning system used in this building. The VRF outdoor units are located on the roof of the building and connected to indoor units through refrigerant piping. Indoor units are distributed in all building zones through ducts and air outlets to ensure efficient air distribution. The green building energy consumption is evaluated monthly all over one year and compared with the consumed energy in the non-green conditions using the Hourly Analysis Program (HAP) model. The comparison results show that the total energy consumed per year in the green building is about 1,103,221 kWh while the non-green energy consumption is about 1,692,057 kWh. In other words, the green building total annual energy cost is reduced from 136,581 $ to 89,051 $. This means that, the energy saving and consequently the money-saving of this green construction is about 35%. In addition, 13 points are awarded by applying one of the most popular worldwide green energy certification programs (Leadership in Energy and Environmental Design “LEED”) as a rating system for the green construction. It is concluded that this green building ensures sustainability, saves energy and offers an optimum energy performance with minimum cost.

Keywords: Energy consumption, energy saving, green building, leadership in energy and environmental design, sustainability.

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Authors: Siti Nor Hafizah binti Mohd Zaid, Mohamed Abdel-Maguid, Abdel-Hamid Soliman

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An Advance Driver Assistance System (ADAS) is a computer system on board a vehicle which is used to reduce the risk of vehicular accidents by monitoring factors relating to the driver, vehicle and environment and taking some action when a risk is identified. Much work has been done on assessing vehicle and environmental state but there is still comparatively little published work that tackles the problem of driver state. Visual attention is one such driver state. In fact, some researchers claim that lack of attention is the main cause of accidents as factors such as fatigue, alcohol or drug use, distraction and speeding all impair the driver-s capacity to pay attention to the vehicle and road conditions [1]. This seems to imply that the main cause of accidents is inappropriate driver behaviour in cases where the driver is not giving full attention while driving. The work presented in this paper proposes an ADAS system which uses an image based template matching algorithm to detect if a driver is failing to observe particular windscreen cells. This is achieved by dividing the windscreen into 24 uniform cells (4 rows of 6 columns) and matching video images of the driver-s left eye with eye-gesture templates drawn from images of the driver looking at the centre of each windscreen cell. The main contribution of this paper is to assess the accuracy of this approach using Receiver Operating Characteristic analysis. The results of our evaluation give a sensitivity value of 84.3% and a specificity value of 85.0% for the eye-gesture template approach indicating that it may be useful for driver point of regard determinations.

Keywords: Advanced Driver Assistance Systems, Eye-Tracking, Hazard Detection.

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Authors: Padmanabhan Balasubramanian, Ryuta Arisaka

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Factoring Boolean functions is one of the basic operations in algorithmic logic synthesis. A novel algebraic factorization heuristic for single-output combinatorial logic functions is presented in this paper and is developed based on the set theory paradigm. The impact of factoring is analyzed mainly from a low power design perspective for standard cell based digital designs in this paper. The physical implementation of a number of MCNC/IWLS combinational benchmark functions and sub-functions are compared before and after factoring, based on a simple technology mapping procedure utilizing only standard gate primitives (readily available as standard cells in a technology library) and not cells corresponding to optimized complex logic. The power results were obtained at the gate-level by means of an industry-standard power analysis tool from Synopsys, targeting a 130nm (0.13μm) UMC CMOS library, for the typical case. The wire-loads were inserted automatically and the simulations were performed with maximum input activity. The gate-level simulations demonstrate the advantage of the proposed factoring technique in comparison with other existing methods from a low power perspective, for arbitrary examples. Though the benchmarks experimentation reports mixed results, the mean savings in total power and dynamic power for the factored solution over a non-factored solution were 6.11% and 5.85% respectively. In terms of leakage power, the average savings for the factored forms was significant to the tune of 23.48%. The factored solution is expected to better its non-factored counterpart in terms of the power-delay product as it is well-known that factoring, in general, yields a delay-efficient multi-level solution.

Keywords: Factorization, Set theory, Logic function, Standardcell based design, Low power.

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Authors: M. Jarrar, S. Behl, N. Shaheen, A. Fatima, R. Nasab

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Skin aging is a slow multifactorial process influenced by both internal as well as external factors. Ultra-violet radiations (UV), diet, smoking and personal habits are the most common environmental factors that affect skin aging. Fat contents and fibrous proteins as collagen and elastin are core internal structural components. The direct influence of UV on elastin integrity and health is central on aging of skin especially by time. The deposition of abnormal elastic material is a major marker in a photo-aged skin. Searching for compounds that may protect against cutaneous photodamage is exceedingly valued. Retinoids and alpha hydroxy acids have been endorsed by some researchers as possible candidates for protecting and or repairing the effect of UV damaged skin. For consolidating a better system of anti- and protective effects of such anti-aging agents, we evaluated the combinatory effects of various dosages of lactic acid and retinol on the dermal fibroblast’s elastin levels exposed to UV. The UV exposed cells showed significant reduction in the elastin levels. A combination of drugs with a higher concentration of lactic acid (30 -35 mM) and a lower concentration of retinol (10-15mg/mL) showed to work better in maintaining elastin concentration in UV exposed cells. We assume this preservation could be the result of increased tropo-elastin gene expression stimulated by retinol whereas lactic acid probably repaired the UV irradiated damage by enhancing the amount and integrity of the elastin fibers.

Keywords: Alpha Hydroxy Acid, Elastin, Retinol, Ultraviolet radiations.

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Authors: A. Esmaili Torshabi, A. Terakawa, K. Ishii, H. Yamazaki, S. Matsuyama, Y. Kikuchi, M. Nakhostin, H. Sabet, A. Ishizaki, W. Yamashita, T. Togashi, J. Arikawa, H. Akiyama, K. Koyata

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The purpose of this study is to introduce a new interface program to calculate a dose distribution with Monte Carlo method in complex heterogeneous systems such as organs or tissues in proton therapy. This interface program was developed under MATLAB software and includes a friendly graphical user interface with several tools such as image properties adjustment or results display. Quadtree decomposition technique was used as an image segmentation algorithm to create optimum geometries from Computed Tomography (CT) images for dose calculations of proton beam. The result of the mentioned technique is a number of nonoverlapped squares with different sizes in every image. By this way the resolution of image segmentation is high enough in and near heterogeneous areas to preserve the precision of dose calculations and is low enough in homogeneous areas to reduce the number of cells directly. Furthermore a cell reduction algorithm can be used to combine neighboring cells with the same material. The validation of this method has been done in two ways; first, in comparison with experimental data obtained with 80 MeV proton beam in Cyclotron and Radioisotope Center (CYRIC) in Tohoku University and second, in comparison with data based on polybinary tissue calibration method, performed in CYRIC. These results are presented in this paper. This program can read the output file of Monte Carlo code while region of interest is selected manually, and give a plot of dose distribution of proton beam superimposed onto the CT images.

Keywords: Monte Carlo, CT images, Quadtree decomposition, Interface program, Proton beam

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Authors: F. Amin Salehi, L. Sharp, M. A. Abdoli, D.E.Cotton, K.Rezapour

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The daily increase of organic waste materials resulting from different activities in the country is one of the main factors for the pollution of environment. Today, with regard to the low level of the output of using traditional methods, the high cost of disposal waste materials and environmental pollutions, the use of modern methods such as anaerobic digestion for the production of biogas has been prevailing. The collected biogas from the process of anaerobic digestion, as a renewable energy source similar to natural gas but with a less methane and heating value is usable. Today, with the help of technologies of filtration and proper preparation, access to biogas with features fully similar to natural gas has become possible. At present biogas is one of the main sources of supplying electrical and thermal energy and also an appropriate option to be used in four stroke engine, diesel engine, sterling engine, gas turbine, gas micro turbine and fuel cell to produce electricity. The use of biogas for different reasons which returns to socio-economic and environmental advantages has been noticed in CHP for the production of energy in the world. The production of biogas from the technology of anaerobic digestion and its application in CHP power plants in Iran can not only supply part of the energy demands in the country, but it can materialize moving in line with the sustainable development. In this article, the necessity of the development of CHP plants with biogas fuels in the country will be dealt based on studies performed from the economic, environmental and social aspects. Also to prove the importance of the establishment of these kinds of power plants from the economic point of view, necessary calculations has been done as a case study for a CHP power plant with a biogas fuel.

Keywords: Anaerobic Digestion, Biogas, CHP, Organic Wastes

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Authors: Ahmed F. Azmy , Amal E. Saafan, Tamer M. Essam, Magdy A. Amin, Shaban H. Ahmed

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Bacterial strains capable of degradation of malathion from the domestic sewage were isolated by an enrichment culture technique. Three bacterial strains were screened and identified as Acinetobacter baumannii (AFA), Pseudomonas aeruginosa (PS1), and Pseudomonas mendocina (PS2) based on morphological, biochemical identification and 16S rRNA sequence analysis. Acinetobacter baumannii AFA was the most efficient malathion degrading bacterium, so used for further biodegradation study. AFA was able to grow in mineral salt medium (MSM) supplemented with malathion (100 mg/l) as a sole carbon source, and within 14 days, 84% of the initial dose was degraded by the isolate measured by high performance liquid chromatography. Strain AFA could also degrade other organophosphorus compounds including diazinon, chlorpyrifos and fenitrothion. The effect of different culture conditions on the degradation of malathion like inoculum density, other carbon or nitrogen sources, temperature and shaking were examined. Degradation of malathion and bacterial cell growth were accelerated when culture media were supplemented with yeast extract, glucose and citrate. The optimum conditions for malathion degradation by strain AFA were; an inoculum density of 1.5x 10^12CFU/ml at 30°C with shaking. A specific polymerase chain reaction primers were designed manually using multiple sequence alignment of the corresponding carboxylesterase enzymes of Acinetobacter species. Sequencing result of amplified PCR product and phylogenetic analysis showed low degree of homology with the other carboxylesterase enzymes of Acinetobacter strains, so we suggested that this enzyme is a novel esterase enzyme. Isolated bacterial strains may have potential role for use in bioremediation of malathion contaminated.

Keywords: Acinetobacter baumannii, biodegradation, Malathion, organophosphate pesticides.

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Authors: Amit Keshav, Alok Sharma, Bidyut Mazumdar

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Colocasia esculenta leaves and roots are widely used in Asian countries, such as, India, Srilanka and Pakistan, as food and feed material. The root is high in carbohydrates and rich in zinc. The leaves and stalks are often traditionally preserved to be eaten in dry season. Leaf juice is stimulant, expectorant, astringent, appetizer, and otalgia. Looking at the medicinal uses of the plant leaves; phytochemicals were extracted from the plant leaves and were characterized using Fourier-transform infrared spectroscopy (FTIR) to find the functional groups. Phytochemical analysis of Colocasia esculenta (L.) leaf was studied using three solvents (methanol, chloroform, and ethanol) with soxhlet apparatus. Powder of the leaves was employed to obtain the extracts, which was qualitatively and quantitatively analyzed for phytochemical content using standard methods. Phytochemical constituents were abundant in the leave extract. Leaf was found to have various phytochemicals such as alkaloids, glycosides, flavonoids, terpenoids, saponins, oxalates and phenols etc., which could have lot of medicinal benefits such as reducing headache, treatment of congestive heart failure, prevent oxidative cell damage etc. These phytochemicals were identified using UV spectrophotometer and results were presented. In order to find the antioxidant activity of the extract, DPPH (2,2-diphenyl-1-picrylhydrazyl) method was employed using ascorbic acid as standard. DPPH scavenging activity of ascorbic acid was found to be 84%, whereas for ethanol it was observed to be 78.92%, for methanol: 76.46% and for chloroform: 72.46%. Looking at the high antioxidant activity, Colocasia esculenta may be recommended for medicinal applications. The characterizations of functional groups were analyzed using FTIR spectroscopy.

Keywords: Antioxidant activity, Colocasia esculenta, leaves, characterization, FTIR.

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Authors: Kayode A. Olaniyi, Adeola A. Ogunleye, Tola M. Osifeko

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Electric Vehicles (EV) appear to be gaining increasing patronage as a feasible alternative to Internal Combustion Engine Vehicles (ICEVs) for having low emission and high operation efficiency. The EV energy storage systems are required to handle high energy and power density capacity constrained by limited space, operating temperature, weight and cost. The choice of strategies for energy storage evaluation, monitoring and control remains a challenging task. This paper presents review of various energy storage technologies and recent researches in battery evaluation techniques used in EV applications. It also underscores strategies for the hybrid energy storage management and control schemes for the improvement of EV stability and reliability. The study reveals that despite the advances recorded in battery technologies there is still no cell which possess both the optimum power and energy densities among other requirements, for EV application. However combination of two or more energy storages as hybrid and allowing the advantageous attributes from each device to be utilized is a promising solution. The review also reveals that State-of-Charge (SoC) is the most crucial method for battery estimation. The conventional method of SoC measurement is however questioned in the literature and adaptive algorithms that include all model of disturbances are being proposed. The review further suggests that heuristic-based approach is commonly adopted in the development of strategies for hybrid energy storage system management. The alternative approach which is optimization-based is found to be more accurate but is memory and computational intensive and as such not recommended in most real-time applications.

Keywords: Hybrid electric vehicle, hybrid energy storage, battery state estimation, ate of charge, state of health.

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Authors: Shidvash Vakilipour, Scott Ormiston, Masoud Mohammadi, Rouzbeh Riazi, Kimia Amiri, Sahar Barati

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Two-phase and multi-phase flows are common flow types in fluid mechanics engineering. Among the basic and applied problems of these flow types, two-phase parallel flow is the one that two immiscible fluids flow in the vicinity of each other. In this type of flow, fluid properties (e.g. density, viscosity, and temperature) are different at the two sides of the interface of the two fluids. The most challenging part of the numerical simulation of two-phase flow is to determine the location of interface accurately. In the present work, a coupled interface tracking algorithm is developed based on Arbitrary Lagrangian-Eulerian (ALE) approach using a cell-centered, pressure-based, coupled solver. To validate this algorithm, an analytical solution for fully developed two-phase flow in presence of gravity is derived, and then, the results of the numerical simulation of this flow are compared with analytical solution at various flow conditions. The results of the simulations show good accuracy of the algorithm despite using a nearly coarse and uniform grid. Temporal variations of interface profile toward the steady-state solution show that a greater difference between fluids properties (especially dynamic viscosity) will result in larger traveling waves. Gravity effect studies also show that favorable gravity will result in a reduction of heavier fluid thickness and adverse gravity leads to increasing it with respect to the zero gravity condition. However, the magnitude of variation in favorable gravity is much more than adverse gravity.

Keywords: Coupled solver, gravitational force, interface tracking, Reynolds number to Froude number, two-phase flow.

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Authors: Pamita Awasthi, Kirna, Shilpa Dogra, Manu Vatsal, Ritu Barthwal

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Doxorubicin, also known as Adriamycin, is an anthracycline class of drug used in cancer chemotherapy. It is used in the treatment of non-Hodgkin’s lymphoma, multiple myeloma, acute leukemia, breast cancer, lung cancer, endometrium cancer and ovary cancers. It functions via intercalating DNA and ultimately killing cancer cells. The major side effects of doxorubicin are hair loss, myelosuppression, nausea & vomiting, oesophagitis, diarrhea, heart damage and liver dysfunction. The minor modifications in the structure of compound exhibit large variation in the biological activity, has prompted us to carry out the synthesis of sulfonamide derivatives. Sulfonamide is an important feature with broad spectrum of biological activity such as antiviral, antifungal, diuretics, antiinflammatory, antibacterial and anticancer activities. Structure of the synthesized compound N-(1-methyl-2-oxo-2-N-methyl anilinoethyl) benzene sulfonamide confirmed by proton nuclear magnetic resonance (1H NMR),13C NMR, Mass and FTIR spectroscopic tools to assure the position of all protons and hence stereochemistry of the molecule. Further we have reported the binding potential of synthesized sulfonamide analogues in comparison to doxorubicin drug using Auto Dock 4.2 software. Computational binding energy (B.E.) and inhibitory constant (Ki) has been evaluated for the synthesized compound in comparison of doxorubicin against Poly (dA-dT).Poly (dA-dT) and Poly (dG-dC).Poly (dG-dC) sequences. The in vitro cytotoxic study against human breast cancer cell lines confirms the better anticancer activity of the synthesized compound over currently in use anticancer drug doxorubicin. The IC50 value of the synthesized compound is 7.12 μM whereas for doxorubicin is 7.2 μM.

Keywords: Anticancer, Auto Dock, Doxorubicin, Sulfonamide.

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Authors: Farnaz Amin Salehi, David Edward.Cotton, Mohammad Ali Abdoli, Kambiz Rezapour

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The daily increase of organic waste materials resulting from different activities in the country is one of the main factors for the pollution of environment. Today, with regard to the low level of the output of using traditional methods, the high cost of disposal waste materials and environmental pollutions, the use of modern methods such as anaerobic digestion for the production of biogas has been prevailing. The collected biogas from the process of anaerobic digestion, as a renewable energy source similar to natural gas but with a less methane and heating value is usable. Today, with the help of technologies of filtration and proper preparation, access to biogas with features fully similar to natural gas has become possible. At present biogas is one of the main sources of supplying electrical and thermal energy and also an appropriate option to be used in four stroke engine, diesel engine, sterling engine, gas turbine, gas micro turbine and fuel cell to produce electricity. The use of biogas for different reasons which returns to socio-economic and environmental advantages has been noticed in CHP for the production of energy in the world. The production of biogas from the technology of anaerobic digestion and its application in CHP power plants in Iran can not only supply part of the energy demands in the country, but it can materialize moving in line with the sustainable development. In this article, the necessity of the development of CHP plants with biogas fuels in the country will be dealt based on studies performed from the economic, environmental and social aspects. Also to prove the importance of the establishment of these kinds of power plants from the economic point of view, necessary calculations has been done as a case study for a CHP power plant with a biogas fuel.

Keywords: Anaerobic Digestion, Biogas, CHP, Organic Wastes

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Authors: Morteza Elsa, Amirhossein Moghanian

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The major aim of this study was to evaluate the effect of CaO content on in vitro hydroxyapatite formation, MC3T3 cells cytotoxicity and proliferation as well as antibacterial efficiency of sol-gel derived SiO₂–CaO–P₂O₅ ternary system. For this purpose, first two grades of bioactive glass (BG); BG-58s (mol%: 60%SiO₂–36%CaO–4%P₂O₅) and BG-68s (mol%: 70%SiO₂–26%CaO–4%P₂O₅)) were synthesized by sol-gel method. Second, the effect of CaO content in their composition on in vitro bioactivity was investigated by soaking the BG-58s and BG-68s powders in simulated body fluid (SBF) for time periods up to 14 days and followed by characterization inductively coupled plasma atomic emission spectrometry (ICP-AES), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and scanning electron microscopy (SEM) techniques. Additionally, live/dead staining, 3-(4,5dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT), and alkaline phosphatase (ALP) activity assays were conducted respectively, as qualitatively and quantitatively assess for cell viability, proliferation and differentiations of MC3T3 cells in presence of 58s and 68s BGs. Results showed that BG-58s with higher CaO content showed higher in vitro bioactivity with respect to BG-68s. Moreover, the dissolution rate was inversely proportional to oxygen density of the BG. Live/dead assay revealed that both 58s and 68s increased the mean number live cells which were in good accordance with MTT assay. Furthermore, BG-58s showed more potential antibacterial activity against methicillin-resistant Staphylococcus aureus (MRSA) bacteria. Taken together, BG-58s with enhanced MC3T3 cells proliferation and ALP activity, acceptable bioactivity and significant high antibacterial effect against MRSA bacteria is suggested as a suitable candidate in order to further functionalizing for delivery of therapeutic ions and growth factors in bone tissue engineering.

Keywords: Antibacterial, bioactive glass, hydroxyapatite, proliferation, sol-gel processes.

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Authors: O. Grinchuk, E. Motakis, V. Kuznetsov

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Sense-antisense gene pair (SAGP) is a pair of two oppositely transcribed genes sharing a common region on a chromosome. In the mammalian genomes, SAGPs can be organized in more complex sense-antisense gene architectures (CSAGA) in which at least one gene could share loci with two or more antisense partners. Many dozens of CSAGAs can be found in the human genome. However, CSAGAs have not been systematically identified and characterized in context of their role in human diseases including cancers. In this work we characterize the structural-functional properties of a cluster of 5 genes –TMEM97, IFT20, TNFAIP1, POLDIP2 and TMEM199, termed TNFAIP1 / POLDIP2 module. This cluster is organized as CSAGA in cytoband 17q11.2. Affymetrix U133A&B expression data of two large cohorts (410 atients, in total) of breast cancer patients and patient survival data were used. For the both studied cohorts, we demonstrate (i) strong and reproducible transcriptional co-regulatory patterns of genes of TNFAIP1/POLDIP2 module in breast cancer cell subtypes and (ii) significant associations of TNFAIP1/POLDIP2 CSAGA with amplification of the CSAGA region in breast cancer, (ii) cancer aggressiveness (e.g. genetic grades) and (iv) disease free patient-s survival. Moreover, gene pairs of this module demonstrate strong synergetic effect in the prognosis of time of breast cancer relapse. We suggest that TNFAIP1/ POLDIP2 cluster can be considered as a novel type of structural-functional gene modules in the human genome.

Keywords: Sense-antisense gene pair, complex genome architecture, TMEM97, IFT20, TNFAIP1, POLDIP2, TMEM199, 17q11.2, breast cancer, transcription regulation, survival analysis, prognosis.

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Authors: Eva Tvrdá, Boris Botman, Marek Halenár, Tomáš Slanina, Norbert Lukáč

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In vitro storage and processing of animal semen represents a risk factor to spermatozoa vitality, potentially leading to reduced fertility. A variety of substances isolated from natural sources may exhibit protective or antioxidant properties on the spermatozoon, thus extending the lifespan of stored ejaculates. This study compared the ability of different concentrations of the Salvia officinalis extract on the motility, mitochondrial activity, viability and reactive oxygen species (ROS) production by bovine spermatozoa during different time periods (0, 2, 6 and 24 h) of in vitro culture. Spermatozoa motility was assessed using the Computer-assisted sperm analysis (CASA) system. Cell viability was examined using the metabolic activity MTT assay, the eosin-nigrosin staining technique was used to evaluate the sperm viability and ROS generation was quantified using luminometry. The CASA analysis revealed that the motility in the experimental groups supplemented with 0.5-2 µg/mL Salvia extract was significantly lower in comparison with the control (P<0.05; Time 24 h). At the same time, a long-term exposure of spermatozoa to concentrations ranging between 0.05 µg/mL and 2 µg/mL had a negative impact on the mitochondrial metabolism (P<0.05; Time 24 h). The viability staining revealed that 0.001-1 µg/mL Salvia extract had no effects on bovine male gametes, however 2 µg/mL Salvia had a persisting negative effect on spermatozoa (P<0.05). Furthermore 0.05-2 µg/mL Salvia exhibited an immediate ROS-promoting effect on the sperm culture (P>0.05; Time 0 h and 2 h), which remained significant throughout the entire in vitro culture (P<0.05; Time 24 h). Our results point out to the necessity to examine specific effects the biomolecules present in Salvia officinalis may have individually or collectively on the in vitro sperm vitality and oxidative profile.

Keywords: Bulls, CASA, MTT test, reactive oxygen species, sage, Salvia officinalis, spermatozoa.

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Authors: Salma H. Abu Hafsa, A. Mendonca, B. Brehm-Stecher, A. A. Hassan, S. A. Ibrahim

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Enterococci are important inhabitants of the animal intestine and are widely used in probiotic products. A probiotic strain is expected to possess several desirable properties in order to exert beneficial effects. Therefore, the objective of this study was to isolate, characterize and identify Enterococcus sp. from chicken cecal and fecal samples to determine potential probiotic properties. Enterococci were isolated from chicken ceca and feces of thirty three clinically healthy chickens from a local farm. In vitro studies were performed to assess antibacterial activity of the isolated LAB (using agar well diffusion and cell free supernatant broth technique against Salmonella enterica serotype Enteritidis), survival in acidic conditions, resistance to bile salts, and their survival during simulated gastric juice conditions at pH 2.5. Isolates were identified by biochemical carbohydrate fermentation patterns using an API 50 CHL kit and API ZYM kits and by sequenced 16S rDNA. An isolate belonging to E. faecium species exhibited inhibitory effect against S. enteritidis. This isolate producing a clear zone as large as 10.30 mm or greater and was able to grow in the coculture medium and at the same time, inhibited the growth S. enteritidis. In addition, E. faecium exhibited significant resistance under highly acidic conditions at pH 2.5 for 8 h and survived well in bile salt at 0.2% for 24 h and showing ability to survive in the presence of simulated gastric juice at pH 2.5. Based on these results, E. faecium isolate fulfills some of the criteria to be considered as a probiotic strain and therefore, could be used as a feed additive with good potential for controlling S. Enteritidis in chickens. However, in vivo studies are needed to determine the safety of the strain.

Keywords: Acid tolerance, antimicrobial activity, Enterococcus faecium, probiotic.

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Authors: N. M. Sani, E. D. Jatau, O. S. Olonitola, M. Y. Gwarzo, P. Moodley, N. S. Mujahid

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Hemoglobin (HB) indicates anemia level and by extension may reflect the nutritional level and perhaps the immunity of an individual. Some antiretroviral drugs like Zidovudine are known to cause anemia in people living with HIV/AIDS (PLWHA). A cross sectional study using demographic data and blood specimen from 218 female commercial sex workers attending antiretroviral therapy (ART) clinics was conducted between December, 2009 and July, 2011 to assess the effect of zidovudine on hematologic, and RNA viral load of female sex workers receiving antiretroviral treatment in north western Nigeria. Anemia is a common and serious complication of both HIV infection and its treatment. In the setting of HIV infection, anemia has been associated with decreased quality of life, functional status, and survival. Antiretroviral therapy, particularly the highly active antiretroviral therapy (HAART), has been associated with a decrease in the incidence and severity of anemia in HIV-infected patients who have received a HAART regimen for at least 1 year. In this study, result has shown that of the 218 patients, 26 with hemoglobin count between 5.1 – 10g/dl were observed to have the highest viral load count of 300,000 – 350,000copies/ml. It was also observed that most patients (190) with HB of 10.1 – 15.0g/dl had viral load count of 200,000 – 250,000 copies /ml. An inverse relationship therefore exists i.e. the lower the hemoglobin level, the higher the viral load count even though the test statistics did not show any significance between the two (P = 0.206). This shows that multivariate logistic regression analysis demonstrated that anemia was associated with a CD4 + cell count below 50/μL, female sex workers with a viral load above 100,000 copies/mL, who use zidovudine. Severe anemia was less prevalent in this study population than in historical comparators; however, mild to moderate anemia rates remain high. The study therefore recommends that hematological and virologic parameters be monitored closely in patients receiving first line ART regimen.

Keywords: Female sex worker, Zidovudine, Hemoglobin, Anemia.

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Authors: P. Murphy, D. Vasic, A. W. Gunaratne, T. Tugonon, M. Ison, C. Pagonis, E. T. Sitchon, A. Le Busque, T. J. Borody

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Irritable bowel syndrome (IBS) is a gastrointestinal disorder characterized by an alteration in bowel movements. There are three different types of IBS: diarrhea-predominant IBS (IBS-D), constipation-predominant IBS (IBS-C) and IBS with mixed bowel habit (IBS-M). Antimicrobials are increasingly being used as treatment for all types of IBS. Due to this increased use and subsequent success, the gut microbiome as a factor in the etiology of IBS is becoming more apparent. Accepted standard treatment has focused on IBS-C and involves either vancomycin or rifaximin. Here, we report on a cohort of 18 patients treated with both vancomycin and rifaximin for IBS-D. These patients’ records were reviewed retrospectively. In this cohort, patients were aged between 24-74 years (mean 44 years) and nine were female. At baseline all patients had diarrhea, four with mucus and one with blood. Other reported symptoms include abdominal pain (n = 11) bloating (n = 9), flatulence (n = 7), fatigue (n = 4) and nausea (n = 3). Patient’s treatments were personalized according to their symptom severity and tolerability and were treated with a combination of rifaximin (500-3000 mg/d) and vancomycin (500 mg-1500 mg/d) for an ongoing period. Follow-ups were conducted between 2-32 weeks. Of all patients, 89% reported improvement of at least 1 symptom, one reported no change and one patient’s symptoms got worse. The success of this combination treatment could be due to the different mechanisms of action undertaken by each medication. Vancomycin works by inhibiting the cell wall of the bacteria and rifaximin by inhibiting protein synthesis. This success in treatment validates the idea that IBS-D may be driven by a bacterial infection of the gastrointestinal microbiome. As IBS-D presents similarly to Clostridium difficile and symptom improvement can occur with the same treatment as Clostridium difficile of rifaximin and vancomycin, there is reason to suggest that the infectious agent could be an unidentified strain of Clostridium. Although these results offer some validity to the theory, more research is required.

Keywords: Clostridium difficile infection, diarrhea predominant irritable bowel syndrome, microbiome, vancomycin/rifaximin combination.

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Authors: Dhananjay C. Joshi, Jung-Hsin Lin

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Protein-protein interactions (PPI) play a crucial role in many biological processes such as cell signalling, transcription, translation, replication, signal transduction, and drug targeting, etc. Structural information about protein-protein interaction is essential for understanding the molecular mechanisms of these processes. Structures of protein-protein complexes are still difficult to obtain by biophysical methods such as NMR and X-ray crystallography, and therefore protein-protein docking computation is considered an important approach for understanding protein-protein interactions. However, reliable prediction of the protein-protein complexes is still under way. In the past decades, several grid-based docking algorithms based on the Katchalski-Katzir scoring scheme were developed, e.g., FTDock, ZDOCK, HADDOCK, RosettaDock, HEX, etc. However, the success rate of protein-protein docking prediction is still far from ideal. In this work, we first propose a more practical measure for evaluating the success of protein-protein docking predictions,the rate of first success (RFS), which is similar to the concept of mean first passage time (MFPT). Accordingly, we have assessed the ZDOCK bound and unbound benchmarks 2.0 and 3.0. We also createda new benchmark set for protein-protein docking predictions, in which the complexes have experimentally determined binding affinity data. We performed free energy calculation based on the solution of non-linear Poisson-Boltzmann equation (nlPBE) to improve the binding mode prediction. We used the well-studied thebarnase-barstarsystem to validate the parameters for free energy calculations. Besides,thenlPBE-based free energy calculations were conducted for the badly predicted cases by ZDOCK and ZRANK. We found that direct molecular mechanics energetics cannot be used to discriminate the native binding pose from the decoys.Our results indicate that nlPBE-based calculations appeared to be one of the promising approaches for improving the success rate of binding pose predictions.

Keywords: protein-protein docking, protein-protein interaction, molecular mechanics energetics, Poisson-Boltzmann calculations

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