Search results for: relative binding affinity

Authors: Harish Rajak, Preeti Patel

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The application of histone deacetylase inhibitors is a well-known strategy in prevention of cancer which shows acceptable preclinical antitumor activity due to its ability of growth inhibition and apoptosis induction of cancer cell. Molecular docking were performed using Histone Deacetylase protein (PDB ID:1t69) and prepared series of hydroxamic acid based HDACIs. On the basis of docking study, it was predicted that compound 1 has significant binding interaction with HDAC protein and three hydrogen bond interactions takes place, which are essential for antitumor activity. On docking, most of the compounds exhibited better glide score values between -8 to -10 which is close to the glide score value of suberoylanilide hydroxamic acid. The pharmacophore hypotheses were developed using e-pharmacophore script and phase module. The 3D-QSAR models provided a good correlation between predicted and actual anticancer activity. Best QSAR model showed Q2 (0.7974), R2 (0.9200) and standard deviation (0.2308). QSAR visualization maps suggest that hydrogen bond acceptor groups at carbonyl group of cap region and hydrophobic groups at ortho, meta, para position of R9 were favorable for HDAC inhibitory activity. We established structure activity correlation using docking, pharmacophore modeling and atom based 3D QSAR model for hydroxamic acid based HDACIs.

Keywords: HDACIs, QSAR, e-pharmacophore, docking, suberoylanilide hydroxamic acid

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Authors: Belete B. Beyene, Ayenew M. Mihirteu, Misganaw T. Ayana, Amogne W. Yibeltal

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Modification of synthetic porphyrins is one of the promising strategies in an attempt to get molecules with desired properties and applications. Here in, we report synthesis, photophysical characterization and antibacterial activity of 5, 10, 15, 20-tetrakis-(4- methoxy carbonyl phenyl) porphyrin M(II); where M = Co, Fe, Ni, Zn. Metallation of the ligand was confirmed by using UV–Vis spectroscopy and ESI-Ms measurement, in which the number of Q bands in absorption spectra of the ligand decreased from four to one or two as a result of metal insertion to the porphyrin core. The antibacterial activity study of the complexes toward two Gram-positive (Staphylococcus aureus (S. aureus) and Streptococcus pyogenes (s. pyogenes)) and two Gram-negative (Escherichia coli (E. coli) and Klebsiella pneumoniae (K. pneumoniae)) bacteria by disc diffusion method showed a promising inhibitory activity. The complexes exhibited highest activities at highest concentration and were better than the activity of free base ligand, the salts, and blank solution. This could be explained on the basis of Overton's concept of cell permeability and Tweed's Chelation theory. An increased lipo-solubility enhances the penetration of the complexes into the lipid membrane and interferes with the normal activities of the bacteria. Our study, therefore, showed that the growth inhibitory effect of these metalloporphyrins is generally in order of ZnTPPCOOMe > NiTPPCOOMe > CoTPPCOOMe> FeTPPCOOMe, which may be attributed to the better lipophilicity and binding of the complex with the cellular components.

Keywords: porphyrins, metalloporphyrins, spectral property, antibacterial activity, synthesis

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Authors: Vadim V. Zefirov, Victor E. Sizov, Marina A. Pigaleva, Igor V. Elmanovich, Mikhail S. Kondratenko, Marat O. Gallyamov

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This work presents a novel method for treating porous hydrophobic polyolefin membranes using supercritical carbon dioxide that allows usage of the modified membrane in redox flow batteries with an aqueous electrolyte. Polyolefin membranes are well known and widely used, however, they cannot be used as separators in redox flow batteries with an aqueous electrolyte since they have insufficient wettability, and therefore do not provide sufficient proton conductivity. The main aim of the presented work was the development of hydrophilic composites based on cheap membranes and precursors. Supercritical fluid was used as a medium for the deposition of the hydrophilic phase on the hydrophobic surface of the membrane. Due to the absence of negative capillary effects in a supercritical medium, a homogeneous composite is obtained as a result of synthesis. The in-situ synthesized silicon oxide nanoparticles and the chitosan polymer layer act as the hydrophilic phase and not only increase the affinity of the membrane towards the electrolyte, but also reduce the pore size of the polymer matrix, which positively affects the ion selectivity of the membrane. The composite material obtained as a result of synthesis has enhanced hydrophilic properties and is capable of providing proton conductivity in redox flow batteries. The morphology of the obtained composites was characterized by electron microscopy. To analyze the phase composition, infrared spectroscopy was used. The hydrophilic properties were studied by water contact angle measurements. In addition, the proton conductivity and ion selectivity of the obtained samples were studied, and tests in real redox flow batteries were performed. As a result, modified membrane was characterised in detail and moreover it was shown that modified cheap polyolefin membranes have pronounced proton conductivity and high ion selectivity, so their performance in a real redox flow battery approaches expensive commercial analogues, reaching 70% of energy efficiency.

Keywords: carbon dioxide, chitosan, polymer membrane, redox flow batteries, silica nanoparticles, supercritical fluid

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Authors: Sharmistha Chanda, Anindita Chaudhuri

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This exploratory study highlights the psychological aspects of women's empowerment to find the importance of the psychological dimension of empowerment, such as; meaning, competence, self-determination, impact, and assumption, especially in the weaker marginalized section of women. A large proportion of rural, suburban, and urban poor survive by working in unorganized sectors of metropolitan cities. Relative Poverty and lack of employment in rural areas and small towns drive many people to the metropolitan city for work and livelihood. Women working in that field remain unrecognized as people of low socio-economic status. They are usually willing to do domestic work as daily wage workers, single wage earners, street vendors, family businesses like agricultural activities, domestic workers, and self-employed. Usually, these women accept such jobs because they do not have such an opportunity as they lack the basic level of education that is required for better-paid jobs. The unorganized sector, on the other hand, has no such clear-cut employer-employee relationships and lacks most forms of social protection. Having no fixed employer, these workers are casual, contractual, migrant, home-based, own-account workers who attempt to earn a living from whatever meager assets and skills they possess. Women have become more empowered both financially and individually through small-scale business ownership or entrepreneurship development and in household-based work. In-depth interviews have been done with 10 participants in order to understand their living styles, habits, self-identity, and empowerment in their society in order to evaluate the key challenges that they may face following by qualitative research approach. Transcription has been done from the collected data. The three-layer coding technique guides the data analysis process, encompassing – open coding, axial coding, and selective coding. Women’s Entrepreneurship is one of the foremost concerns as the Government, and non-government institutions are readily serving this domain with the primary objectives of promoting self-employment opportunities in general and empowering women in specific. Thus, despite hardship and unrecognition unorganized sector provides a huge array of opportunities for rural and sub-urban poor to earn. Also, the upper section of society tends to depend on this working force. This study gave an idea about the well-being, and meaning in life, life satisfaction on the basis of their lived experience.

Keywords: marginalized women, psychological empowerment, relative poverty, and unorganized sector.

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Authors: Surbhi Surbhi, Andrea Erni, Gunter Meister, Harold Cremer, Christophe Beclin

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MicroRNAs (miRNAs) are short 20-23 nucleotide long non-coding RNAs; there are 2605 miRNA in humans and 1936 miRNA in mouse in total (miRBase). The nervous system expresses the most abundant miRNA and most diverse. MiRNAs play a role in many steps during neurogenesis, like cell proliferation, differentiation, neural patterning, axon pathfinding, etc. Moreover, in vitro studies suggested a role in the regulation of local translation at the synapse, thus controlling neuronal plasticity. However, due to the specific structure of miRNA molecules, an in-vivo confirmation of the general role of miRNAs in the control of neuronal plasticity is still pending. For example, their small size and their high level of sequence homology make difficult the analysis of their cellular and sub-cellular localization in-vivo by in-situ hybridization. Moreover, it was found that only 40% of the expressed miRNA molecules in a cell are included in RNA-Induced Silencing Complexes (RISC) and, therefore, involved in inhibitory interactions while the rest is silent. Definitively, the development of new tools is needed to have a better understanding of the cellular function of miRNAs, in particular their role in neuronal plasticity. Here we describe a new technique called in-vivo AGO-APP designed to investigate miRNA expression and function in-vivo. This technique is based on the expression of a small peptide derived from the human RISC-complex protein TNRC6B, called T6B, which binds all known Argonaute (Ago) proteins with high affinity allowing the efficient immunoprecipitation of AGO-bound miRNAs. We have generated two transgenic mouse lines conditionally expressing T6B either ubiquitously in the cell or targeted at the synapse. A comparison of the repertoire of miRNAs immuno-precipitated from mature neurons of both mouse lines will provide us with a list of miRNAs showing a specific activity at the synapse. The physiological role of these miRNAs will be subsequently addressed through gain and loss of function experiments.

Keywords: RNA-induced silencing complexes, TNRC6B, miRNA, argonaute, synapse, neuronal plasticity, neurogenesis

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Authors: Ilya B. Tsyrlov, Dmitry Y. Oshchepkov

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A computational search for dioxin response elements (DREs) in genes of proteins comprising the Ah receptor (AhR) cytosolic core complex was performed by highly efficient tool SITECON. Eventually, the following number of new DREs in 5’flanking region was detected by SITECON: one in AHR gene, five in XAP2, eight in HSP90AA1, and three in HSP90AB1 genes. Numerous DREs found in genes of AhR and AhR cytosolic complex members would shed a light on potential mechanisms of expression, the stoichiometry of unliganded AhR core complex, and its degradation vs biosynthesis dynamics resulted from treatment of target cells with the AhR most potent ligand, 2,3,7,8-TCDD. With human viruses, reduced susceptibility to TCDD of geneencoding HIV-1 P247 was justified by the only potential DRE determined in gag gene encoding HIV-1 P24 protein, whereas the regulatory region of CMV genes encoding IE gp/UL37 has five potent DRE, 1.65 kb/UL36 – six DRE, pp65 and pp71 – each has seven DRE, and pp150 – ten DRE. Also, from six to eight DRE were determined with SITECON in the regulatory region of HSV-1 IE genes encoding tegument proteins, UL36 and UL37, and of UL19 gene encoding bindingglycoprotein C (gC). So, TCDD in the low picomolar range may activate in human cells AhR: Arnt transcription pathway that triggers CMV and HSV-1 reactivation by binding to numerous promoter DRE within immediate-early (IE) genes UL37 and UL36, thus committing virus to the lytic cycle.

Keywords: dioxin response elements, Ah receptor, AhR: Arnt transcription pathway, human and viral genes

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Authors: A. A Warra, S. Fatima

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The experimental investigation revealed that the hexane extract of onion seed oil has acid value, iodine value, peroxide value, saponification value, relative density and refractive index of 0.03±0.01 mgKOH/g, 129.80±0.21 gI2/100g, 3.00± 0.00 meq H2O2 203.00±0.71 mgKOH/g, 0.82±0.01and 1.44±0.00 respectively. The percentage yield was 50.28±0.01%. The colour of the oil was light green. We restricted our GC-MS spectra interpretation to compounds identification, particularly fatty acids and they are identified as palmitic acid, linolelaidic acid, oleic acid, stearic acid, behenic acid, linolenic acid and eicosatetraenoic acid. The pH , foam ability (cm³), total fatty matter, total alkali and percentage chloride of the onion oil soap were 11.03± 0.02, 75.13±0.15 (cm³), 36.66 ± 0.02 %, 0.92 ± 0.02% and 0.53 ± 0.15 % respectively. The texture was soft and the colour was lighter green. The results indicated that the hexane extract of the onion seed oil has potential for cosmetic industries.

Keywords: onion seeds, soxhlet extraction, physicochemical, GC-MS, cold saponification

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Authors: Ozden Saygili, Eser Cakti

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Mosques and minarets can be severely damaged as a result of earthquakes. Non-linear behavior of minarets of Mihrimah Sultan and Süleymaniye Mosques and the minaret of St. Sophia are analyzed to investigate seismic response, damage and failure mechanisms of minarets during earthquake. Selected minarets have different height and diameter. Discrete elements method was used to create the numerical minaret models. Analyses were performed using sine waves. Two parameters were used for evaluating the results: the maximum relative dislocation of adjacent drums and the maximum displacement at the top of the minaret. Both parameters were normalized by the drum diameter. The effects of minaret geometry on seismic behavior were evaluated by comparing the results of analyses.

Keywords: discrete element method, earthquake safety, nonlinear analysis, masonry structures

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Authors: M. A. Islam, P. J. Hazell, J. P. Escobedo, M. Saadatfar

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Quasistatic compression and micro structural characterization of closed cell aluminium foams of different pore size and cell distributions has been carried out. Metallic foams have good potential for lightweight structures for impact and blast mitigation and therefore it is important to find out the optimized foam structure (i.e. cell size, shape, relative density, and distribution) to maximize energy absorption. In this paper, we present results for two different aluminium metal foams of density 0.5 g/cc and 0.7 g/cc respectively that have been tested in quasi-static compression. The influence of cell geometry and cell topology on quasistatic compression behavior has been investigated using computed tomography (micro-CT) analysis. The compression behavior and micro structural characterization will be presented.

Keywords: metal foams, micro-CT, cell topology, quasistatic compression

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Authors: Aliyu Maje Bello, Yaowaluck Maprang Roshorm

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Hand, foot, and mouth disease (HFMD) is a highly contagious viral infection affecting mostly infants and children. Although the Enterovirus A71 (EV71) is usually the major causative agent of HFMD, other enteroviruses such as coxsackievirus A16, A10, and A6 are also found in some of the recent outbreaks. The commercially available vaccines have demonstrated their effectiveness against only EV71 infection but no protection against other enteroviruses. To address the limitation of the monovalent EV71 vaccine, the present study thus designed a tetravalent vaccine against the four major enteroviruses causing HFMD and primarily evaluated the designed vaccine using an immunoinformatics approach. The immunogen was designed to contain the EV71 VP1 protein and multiple reported epitopes from all four distinct enteroviruses and thus designated a tetravalent vaccine. The 3D structure of the designed tetravalent vaccine was modeled, refined, and validated. Epitope screening showed the presence of B-cell, CTL, CD4 T cell, and IFN epitopes with vast application among the Asian population. Docking analysis confirmed the stable and strong binding interactions between the immunogen and immune receptor B-cell receptor (BCR). In silico cloning and immune simulation analyses guaranteed high efficiency and sufficient expression of the vaccine candidate in humans. Overall, the promising results obtained from the in-silico studies of the proposed tetravalent vaccine make it a potential candidate worth further experimental validation.

Keywords: enteroviruses, coxsackieviruses, hand foot and mouth disease, immunoinformatics, tetravalent vaccine

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Authors: R. Ziaie Moayed, M. Alibolandi

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Dynamic behavior of soil are evaluated relative to a number of factors including: strain level, density, number of cycles, material type, fine content, geosynthetic inclusion, saturation, and effective stress. This paper investigate the dynamic behavior of saturated reinforced sand under cyclic stress condition. The cyclic triaxial tests are conducted on remolded specimens under various CSR which reinforced by different arrangement of non-woven geotextile. Aforementioned tests simulate field reinforced saturated deposits during earthquake or other cyclic loadings. This analysis revealed that the geotextile arrangement played dominant role on dynamic soil behavior and as geotextile close to top of specimen, the liquefaction resistance increased.

Keywords: dynamic behavior, reinforced sand, triaxial test, non-woven geotextile

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Authors: Yajing Jiang, Jing Wu, Siyu Bu

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The development of opening residential district is the inevitable trend in China. The landscape resources in opening districts are the main resource for their sharing. However, there is a certain contradiction between the ideal of urban development and the reality of constraints. How to find a balance, to ensure a reasonable open ‘degree’ is particularly important. The opening residential district landscape design should reflect the relative independence of living space, taking into account the basic needs of residents; but also the integration of space, resource sharing, to ensure that the order of daily life on the basis of social interaction and adapt to the dynamic development of the city changes. And ultimately to achieve a reasonable degree of openness to settlements.

Keywords: degree of openness, landscape design, opening residential district, urban design

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Authors: Komlan Sedzro

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We apply the non-parametric, unconditional, hyperbolic order-α quantile estimator to appraise the relative efficiency of Microfinance Institutions in Africa in terms of outreach. Our purpose is to verify if these institutions, which must constantly try to strike a compromise between their social role and financial sustainability are operationally efficient. Using data on African MFIs extracted from the Microfinance Information eXchange (MIX) database and covering the 2004 to 2006 periods, we find that more efficient MFIs are also the most profitable. This result is in line with the view that social performance is not in contradiction with the pursuit of excellent financial performance. Our results also show that large MFIs in terms of asset and those charging the highest fees are not necessarily the most efficient.

Keywords: data envelopment analysis, microfinance institutions, quantile estimation of efficiency, social and financial performance

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Authors: Chek Kim Loi

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The study attempts to undertake an error analysis of prepositions employed in the written work of Form 4 Malay ESL (English as a Second Language) students in Malaysia. The error analysis is undertaken using Richards’s (1974) framework of intralingual and interlingual errors and Bennett’s (1975) framework in identifying prepositional concepts found in the sample. The study first identifies common prepositional errors in the written texts of 150 student participants. It then measures the relative intensities of these errors and finds out the possible causes for the occurrences of these errors. In this study, one significant finding is that among the nine concepts of prepositions examined, the participant students tended to make errors in the use of prepositions of time and place. The present study has pedagogical implications in teaching English prepositions to Malay ESL students.

Keywords: error, interlingual, intralingual, preposition

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Authors: Ayda Khosravanihaghighi, Pramod Koshy, Bill Walsh, Vedran Lovric, Charles Christopher Sorrell

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There is an increasing demand for orthopedic implants owing to the increasing numbers of the aging population. Titanium alloy (Ti6Al4V) is a common material used for orthopedic implants owing to its advantageous properties in terms of good corrosion resistance, minimal elastic modulus mismatch with bone, bio-inertness, and high mechanical strength. However, it is important to improve the bioactivity and osseointegration of the titanium alloy and this can be achieved by coating the implant surface with suitable ceramic materials. In the present work, pure and doped-ceria (CeO₂) coatings were deposited by spin coating on the titanium alloy surface in order to enhance the biological interactions between the surface of the implant and the surrounding tissue. In order to examine the bone-binding ability of an implant, simulated body fluid (SBF) tests were conducted in order to assess the capability of apatite layer formation on the surface and thus predict in vivo bone bioactivity. Characterization was done using scanning electron microscopy (SEM) and X-ray diffraction (XRD) analyses to determine the extent of apatite formation. Preliminary tests showed that the CeO₂ coatings were biocompatible and that the extent of apatite formation and its characteristics can be enhanced by doping with suitable metal ions.

Keywords: apatite layer, biocompatibility, ceria, orthopaedic implant, SBF, spin coater, Ti-implant

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Authors: Tessa E. Reid, Vanessa N. Kavamura, Maider Abadie, Adriana Torres-Ballesteros, Mark Pawlett, Ian M. Clark, Jim Harris, Tim Mauchline

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The deleterious effect of chemical fertilizer on rhizobacterial diversity has been well documented using 16S rRNA gene amplicon sequencing and predictive metagenomics. Biofertilization is a cost-effective and sustainable alternative; improving strategies depends on isolating beneficial soil microorganisms. Although culturing is widespread in biofertilization, it is unknown whether the composition of cultured isolates closely mirrors native beneficial rhizobacterial populations. This study aimed to determine the relative abundance of culturable plant growth-promoting rhizobacteria (PGPR) isolates within total soil DNA and how potential PGPR populations respond to chemical fertilization in a commercial wheat variety. It was hypothesized that PGPR will be reduced in fertilized relative to unfertilized wheat. Triticum aestivum cv. Cadenza seeds were sown in a nutrient depleted agricultural soil in pots treated with and without nitrogen-phosphorous-potassium (NPK) fertilizer. Rhizosphere and rhizoplane samples were collected at flowering stage (10 weeks) and analyzed by culture-independent (amplicon sequence variance (ASV) analysis of total rhizobacterial DNA) and -dependent (isolation using growth media) techniques. Rhizosphere- and rhizoplane-derived microbiota culture collections were tested for plant growth-promoting traits using functional bioassays. In general, fertilizer addition decreased the proportion of nutrient-solubilizing bacteria (nitrate, phosphate, potassium, iron and, zinc) isolated from rhizocompartments in wheat, whereas salt tolerant bacteria were not affected. A PGPR database was created from isolate 16S rRNA gene sequences and searched against total soil DNA, revealing that 1.52% of total community ASVs were identified as culturable PGPR isolates. Bioassays identified a higher proportion of PGPR in non-fertilized samples (rhizosphere (49%) and rhizoplane (91%)) compared to fertilized samples (rhizosphere (21%) and rhizoplane (19%)) which constituted approximately 1.95% and 1.25% in non-fertilized and fertilized total community DNA, respectively. The analyses of 16S rRNA genes and deduced functional profiles provide an in-depth understanding of the responses of bacterial communities to fertilizer; this study suggests that rhizobacteria, which potentially benefit plants by mobilizing insoluble nutrients in soil, are reduced by chemical fertilizer addition. This knowledge will benefit the development of more targeted biofertilization strategies.

Keywords: bacteria, fertilizer, microbiome, rhizoplane, rhizosphere

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Authors: Khaled M. Khleifat

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Pseudomonas aeruginosa was isolated from infected burn patients and characterized by standard biochemical tests. The in vitro copper uptake was compared between this isolated pathogenic strain and two non-pathogenic control strains of Gram-positive bacteria Bacillusthuringiensis strain Israelisas well as Gram-negative bacteria Enterobacter aerogenes. Maximum copper uptake of 470 ppm/g biomass was obtained by P. aeruginosa strain, while the control strains B. thuringiensis and Enterobacter aerogenes had copper uptake of 350 and 383 ppm/g biomass, respectively. However, the lowest copper uptake (60 ppm/g biomass) was observed with another control the saprophytic strain Pseudomonas (Shewanella) putrefaciens. A further investigation regarding the effect of copper toxicity on bacterial growth, gave an MIC score of 600 ppm for P. aeruginosa strain compared to 460 and 300 ppm for the two Gram positive and Gram negative control strains, respectively. In tandem with these in vitro findings, blood analysis on burn patients infected with P. aeruginosa has indicated a selective decrease of copper (hypocupremia) and ceruloplasmin plasma levels. The iron metabolism was also affected by this copper deprivation leading to a similar decrease in plasma levels of PCV, iron, total iron-binding capacity, and transferrin. All these hematological changes were significantly different (P < 0.05) from the matched group of non-infected burn patients. The observed hypocupremia in infected burn patients was attributed to demanding scavenger ability by P. aeruginosa strain for the copper of plasma.

Keywords: Pseudomonas aeruginosa, hypocupremia, correlation, PCV

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Authors: Amit Gupta, Deepak Juneja, Sorabh Gupta

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This paper presents a model based on distance based approach (DBA) method employed for evaluation, selection, and ranking of replenishment policies for a single location inventory, which hitherto not developed in the literature. This work recognizes the significance of the selection problem, identifies the selection criteria, the relative importance of selection criteria for this research problem. The developed model is capable of comparing any number of alternate inventory policies for various selection criteria where cardinal values are assigned as a rating to alternate inventory polices for selection criteria and weights of selection criteria. The illustrated example demonstrates the model and presents the result in terms of ranking of replenishment policies.

Keywords: DBA, ranking, replenishment policies, selection criteria

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Authors: Arunava Chakrabarti

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A one-dimensional chain of magnetic atoms, representative of a quantum gas in an artificial quasi-periodic potential and modeled by the well-known Aubry-Andre function and its variants are studied in respect of its capability of working as a spin filter for arbitrary spins. The basic formulation is explained in terms of a perfectly periodic chain first, where it is shown that a definite correlation between the spin S of the incoming particles and the magnetic moment h of the substrate atoms can open up a gap in the energy spectrum. This is crucial for a spin filtering action. The simple one-dimensional chain is shown to be equivalent to a 2S+1 strand ladder network. This equivalence is exploited to work out the condition for the opening of gaps. The formulation is then applied for a one-dimensional chain with quasi-periodic variation in the site potentials, the magnetic moments and their orientations following an Aubry-Andre modulation and its variants. In addition, we show that a certain correlation between the system parameters can generate absolutely continuous bands in such systems populated by Bloch like extended wave functions only, signaling the possibility of a metal-insulator transition. This is a case of correlated disorder (a deterministic one), and the results provide a non-trivial variation to the famous Anderson localization problem. We have worked within a tight binding formalism and have presented explicit results for the spin half, spin one, three halves and spin five half particles incident on the magnetic chain to explain our scheme and the central results.

Keywords: Aubry-Andre model, correlated disorder, localization, spin filter

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Authors: Majid Farsadrooh, Mehran Feizi-Dehnayebi

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Serum albumin is the most abundant protein that is present in the circulatory system of a wide variety of organisms. Although it is a significant macromolecule, it can contribute to osmotic blood pressure and also, plays a superior role in drug disposition and efficiency. Molecular docking simulation can improve in silico drug design and discovery procedures to propound a lead compound and develop it from the discovery step to the clinic. In this study, the molecular docking simulation was applied to select a lead molecule through an investigation of the interaction of the two anticancer drugs (Alitretinoin and Abemaciclib) with Human Serum Albumin (HSA). Then, a series of new compounds (a-e) were suggested using lead molecule modification. Density functional theory (DFT) including MEP map and HOMO-LUMO analysis were used for the newly proposed compounds to predict the reactivity zones on the molecules, stability, and chemical reactivity. DFT calculation illustrated that these new compounds were stable. The estimated binding free energy (ΔG) values for a-e compounds were obtained as -5.78, -5.81, -5.95, -5,98, and -6.11 kcal/mol, respectively. Finally, the pharmaceutical properties and toxicity of these new compounds were estimated through OSIRIS DataWarrior software. The results indicated no risk of tumorigenic, irritant, or reproductive effects and mutagenicity for compounds d and e. As a result, compounds d and e, could be selected for further study as potential therapeutic candidates. Moreover, employing molecular docking simulation with the prediction of pharmaceutical properties helps to discover new potential drug compounds.

Keywords: drug design, anticancer, computational studies, DFT analysis

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Authors: Ali Maji

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Highway development is an important factor for economic growth and development in both developed and developing countries. In Nigeria about two-third of transportation of goods and persons are done through highway network. It was this that made highway investment to enjoy position of relative high priority on the list of government expenditure programmes in Nigeria today. The paper noted that despite expansion of public investment in highway construction and maintenance of them, road traffic accident is increasing rate. This has acted as a drain of human capital which is a key to economic growth and development in Nigeria. In order to avoid this, the paper recommend introduction of Highway Safety Education (HSE) in Nigerian’s education system and investment in train transportation among other as a sure measure for curtailing highway accident.

Keywords: accident rate, high way development, human capital, national development

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Authors: Jinchen Cao, Tiantian Du

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As waxy crude oil is easy to crystallization and deposition in the pipeline wall, it causes pipeline clogging and leads to the reduction of oil and gas gathering and transmission efficiency. In this paper, a mesoscopic scale dissipative particle dynamics method is employed, and constructed four pipe wall models, including smooth wall (SW), hydroxylated wall (HW), rough wall (RW), and single-layer graphene wall (GW). Snapshots of the simulation output trajectories show that paraffin molecules interact with each other to form a network structure that constrains water molecules as their nucleation sites. Meanwhile, it is observed that the paraffin molecules on the near-wall side are adsorbed horizontally between inter-lattice gaps of the solid wall. In the pressure range of 0 - 50 MPa, the pressure change has less effect on the affinity properties of SS, HS, and GS walls, but for RS walls, the contact angle between paraffin wax and water molecules was found to decrease with the increase in pressure, while the water molecules showed the opposite trend, the phenomenon is due to the change in pressure, leading to the transition of paraffin wax molecules from amorphous to crystalline state. Meanwhile, the minimum crystalline phase pressure (MCPP) was proposed to describe the lowest pressure at which crystallization of paraffin molecules occurs. The maximum number of crystalline clusters formed by paraffin molecules at MCPP in the system showed NSS (0.52 MPa) > NHS (0.55 MPa) > NRS (0.62 MPa) > NGS (0.75 MPa). The MCPP on the graphene surface, with the least number of clusters formed, indicates that the addition of graphene inhibited the crystallization process of paraffin deposition on the wall surface. Finally, the thermal conductivity was calculated, and the results show that on the near-wall side, the thermal conductivity changes drastically due to the occurrence of adsorption crystallization of paraffin waxes; on the fluid side the thermal conductivity gradually tends to stabilize, and the average thermal conductivity shows: ĸRS(0.254W/(m·K)) > ĸRS(0.249W/(m·K)) > ĸRS(0.218W/(m·K)) > ĸRS(0.188W/(m·K)).This study provides a theoretical basis for improving the transport efficiency and heat transfer characteristics of waxy crude oil in terms of wall type, wall roughness, and MCPP.

Keywords: waxy crude oil, thermal conductivity, crystallization, dissipative particle dynamics, MCPP

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Authors: Hassan A. Alshahrani, Mehdi H. Hojjati

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In order to predict and model wrinkling which is caused by out of plane deformation due to compressive loading in the plane of the material during composite prepregs forming, it is necessary to quantitatively understand the relative magnitude of the bending stiffness. This study aims to examine the bending properties of out-of-autoclave (OOA) thermosetting prepreg under vertical cantilever test condition. A direct method for characterizing the bending behavior of composite prepregs was developed. The results from direct measurement were compared with results derived from an image-processing procedure that analyses the captured image during the vertical bending test. A numerical simulation was performed using ABAQUS to confirm the bending stiffness value.

Keywords: Bending stiffness, out-of-autoclave prepreg, forming process, numerical simulation.

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Authors: M. R. Gad El- Kareem, A. M. K. Abdel Aal, A. Y. Mohamed

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During 2011 and 2012 seasons, Zaghloul date palms received four sprays of silicon (Si) at 0.05 to 0.1% and selenium (Se) at 0.01 to 0.02%. Growths, nutritional status, yield as well as physical and chemical characteristics of the fruits in response to application of silicon and selenium were investigated. Single and combined applications of silicon at 0.05 to 0.1% and selenium at 0.01 to 0.02% was very effective in enhancing the leaf area, total chlorophylls, percentages of N, P, and K in the leaves, yield, bunch weight as well as physical and chemical characteristics of the fruits in relative to the check treatment. Silicon was superior to selenium in this respect. Combined application was favourable than using each alone in this connection. Treating Zaghloul date palms four times with a mixture of silicon at 0.05% + selenium at 0.01% resulted in an economical yield and producing better fruit quality.

Keywords: date palms, Zaghloul, silicon, selenium, leaf area

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Authors: Lu Yang, Keng Po Lai

Abstract:

Metformin, a well-known clinical drug against diabetes, is found with potential anti-diabetic and anti-obese benefits, as reported in increasing evidences. However, the current clinical and experimental investigations are not to reveal the detailed mechanisms of metformin-anti-obesity/hypertension. We have used the bioinformatics strategy, including network pharmacology and molecular docking methodology, to uncover the key targets and pathways of bioactive compounds against clinical disorders, such as cancers, coronavirus disease. Thus, in this report, the in-silico approach was utilized to identify the hug targets, pharmacological function, and mechanism of metformin against obesity and hypertension. The networking analysis identified 154 differentially expressed genes of obesity and hypertension, 21 interaction genes, and 6 hug genes of metformin treating hypertensive obesity. As a result, the molecular docking findings indicated the potent binding capability of metformin with the key proteins, including interleukin 6 (IL-6) and chemokine (C-C motif) Ligand 2 (CCL2), in hypertensive obesity. The metformin-exerted anti-hypertensive obesity action involved in metabolic regulation, inflammatory reaction. And the anti-hypertensive obesity mechanisms of metformin were revealed, including regulation of inflammatory and immunological signaling pathways for metabolic homeostasis in tissue and microenvironmental melioration in blood pressure. In conclusion, our identified findings with bioinformatics analysis have demonstrated the detailed hug and pharmacological targets, biological functions, and signaling pathways of metformin treating hypertensive obesity.

Keywords: metformin, obesity, hypertension, bioinformatics findings

Procedia PDF Downloads 123

Authors: Shilpa Khobragade, Carlos Da Silva Granja, Niklas Sandström, Igor Efimov, Victor P. Ostanin, Wouter van der Wijngaart, David Klenerman, Sourav K. Ghosh

Abstract:

Rapid, label-free and direct detection of pathogenic bacteria is critical for the prevention of disease outbreaks. This paper for the first time attempts to probe the nonlinear acoustic response of quartz crystal resonator (QCR) functionalized with specific DNA aptamers for direct detection and quantification of viable E. coli KCTC 2571 bacteria. DNA aptamers were immobilized through biotin and streptavidin conjugation, onto the gold surface of QCR to capture the target bacteria and the detection was accomplished by shift in amplitude of the peak 3f signal (3 times the drive frequency) upon binding, when driven near fundamental resonance frequency. The developed nonlinear acoustic aptasensor system demonstrated better reliability than conventional resonance frequency shift and energy dissipation monitoring that were recorded simultaneously. This sensing system could directly detect 10⁽⁵⁾ cells/mL target bacteria within 30 min or less and had high specificity towards E. coli KCTC 2571 bacteria as compared to the same concentration of S.typhi bacteria. Aptasensor response was observed for the bacterial suspensions ranging from 10⁽⁵⁾-10⁽⁸⁾ cells/mL. Conclusively, this nonlinear acoustic aptasensor is simple to use, gives real-time output, cost-effective and has the potential for rapid, specific, label-free direction detection of bacteria.

Keywords: acoustic, aptasensor, detection, nonlinear

Procedia PDF Downloads 567

Authors: Bin Su

Abstract:

Auckland has a temperate climate with comfortable warm, dry summers and mild, wet winters. An Auckland school normally does not need air conditioning for cooling during the summer and only needs heating during the winter. The Auckland school building thermal design should more focus on winter thermal performance and indoor thermal comfort for energy efficiency. This field study of testing indoor and outdoor air temperatures, relative humidity and indoor surface temperatures of three classrooms with different envelopes were carried out in the Avondale College during the winter months in 2013. According to the field study data, this study is to compare and evaluate winter thermal performance and indoor thermal conditions of school buildings with different envelopes.

Keywords: building envelope, building mass effect, building thermal comfort, building thermal performance, school building

Procedia PDF Downloads 429

Authors: Saif Bareq, Vivek Mirgane

Abstract:

The present paper seeks to explicate the pronunciation of the ‘-s’ and ‘-ed’ suffixes when applied in their relative places in word endings. It attempts to investigate the problems faced by Yemenis in the pronunciation of these suffixes in all occurrences and realizations. It discusses the realization of ‘s’ in the four areas of plural, 3rd person singular and genitive markers, and contraction of ‘has’ and ‘is’ as in he’s, it’s ..,etc. and shows how they are differently represented by three different sounds /s/, /z/ and /z/ based on the phonological structure of the words in which they occur. Similarly, it explains the realization of the ‘-ed’ suffix of the past and past participle marker and how it is realized differently by three sounds governed by the phonological structure of these words. Besides, it tries to shed some light on the English morphophonemic and phonological rules that govern the pronunciation of such troublesome endings. It is hypothesized that the absence of such phenomenon in the mother tongue pronunciation of these suffixes.

Keywords: Suffixes' Pronunciation, Phonological Structure, Phonological Rules, Morpho-Phonemics, Yemeni English

Procedia PDF Downloads 294

Authors: Mabrak Samir

Abstract:

The motor performance created by permanent magnetic in a slotless air-gap of a surface mounted permanent-magnet synchronous motor with non magnetic rotor and either sinusoidal or mixed (quasi-Halbatch) magnetization is presented in this paper using polar coordinates. The analysis works for both internal and external rotor motor topologies, The effect of stator slots is introduced by modulating the magnetic field distribution in the slotless stator by the complex relative air-gap permeance, calculated from the conformal transformation of the slot geometry. We compare predicted results of flux density distribution and cogging torque with those obtained by finite-element analysis.

Keywords: air-cored, cogging torque, finite element magnetic field, permanent-magnet

Procedia PDF Downloads 371

Authors: Tudor Deaconescu, Andrea Deaconescu

Abstract:

Deployment of pneumatic muscles in various industrial applications is still in its early days, considering the relative newness of these components. The field of robotics holds particular future potential for pneumatic muscles, especially in view of their specific behaviour known as compliance. The paper presents and discusses an innovative constructive solution for a gripper system mountable on an industrial robot, based on actuation by a linear pneumatic muscle and transmission of motion by gear and rack mechanism. The structural, operational and constructive models of the new gripper are presented, along with some of the experimental results obtained subsequently to the testing of a prototype. Further presented are two control variants of the gripper system, one by means of a 3/2-way fast-switching solenoid valve, the other by means of a proportional pressure regulator. Advantages and disadvantages are discussed for both variants.

Keywords: gripper system, pneumatic muscle, structural modelling, robotics

Procedia PDF Downloads 236