Search results for: molecular characterization

Authors: Katherine Madero Valencia, Carlos Jaramillo, Elida Dueñas, Carlos Torres, María Del Pilar Delgado

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Asthma, described as a chronic inflammatory condition of the airways, courses accompanied by episodes known as exacerbations, characterized by a worsening of symptoms. Among the triggers, some allergen-irritative and infectious agents are found, including Chlamydophila pneumoniae which seems to play an increasingly important role. In this paper a PCR was used to detect C. pneumoniae in order to estimate the frequency of infections caused by this agent in pediatric patients with asthma exacerbations. C. pneumoniae distribution throughout the study period was also evaluated. 175 nasopharyngeal aspirates from children with asthma exacerbations were analyzed by PCR and sequencing. A global prevalence of C. pneumoniae of 53.71% was obtained. This study highlights a high circulation of C. pneumoniae during the study period, in children of all ages and especially in children under 5 years old. Molecular tests applied permit a rapid detection and improved our knowledge about these infections in children with asthma.

Keywords: Chlamydophila pneumoniae, detection, molecular techniques, pediatric asthma

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Authors: Asima Shah, F. A. Masoodi, Adil Gani, Bilal Ahmad Ashwar

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The present study was designed to evaluate the effect of γ-rays on the antioxidant and antiproliferative potential of β-glucan isolated from oats. The β-glucan was irradiated with 0, 2, 6, and 10 kGy by gamma ray. The samples were characterized by FT-IR, GPC, and quantitative estimation by Megazyme β-glucan assay kit. The average molecular weight of non-irradiated β-glucan was 199 kDa that decreased to 70 kDa at 10 kGy. Both FT-IR spectrum and chemical analysis revealed that the extracted β-glucan was pure having minor impurities. Antioxidant activity was evaluated by DPPH, lipid peroxidation, reducing power, metal chelating ability and oxidative DNA damage assays. Results revealed that the antioxidant activity of β-glucan increased with the increase in irradiation dose. Irradiated β-glucan also exhibited dose dependent cancer cell growth inhibition with irradiation doses. The study revealed that low molecular weight β-glucan with enhanced antioxidant and antiproliferative activities can be produced by a simple irradiation method.

Keywords: γ-irradiation, antioxidant activity, antiproliferative activity, β-glucan, oats

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Authors: Benito Minjarez, Jesse Haramati, Yury Rodriguez-Yanez, Florencio Recendiz-Hurtado, Juan-Pedro Luna-Arias, Salvador Mena-Munguia

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During the last decades, the world has experienced a rapid industrialization and an expanding economy favoring a demographic boom. As a consequence, countries around the world have focused on developing new strategies related to the production of different farm products in order to meet future demands. Consequently, different strategies have been developed seeking to improve the major food products for both humans and livestock. Corn, after wheat and rice, is the third most important crop globally and is the primary food source for both humans and livestock in many regions around the globe. In addition, maize (Zea mays) is an important source of protein accounting for up to 60% of the daily human protein supply. Generally, many of the cereal grains have proteins with relatively low nutritional value, when they are compared with proteins from meat. In the case of corn, much of the protein is found in the endosperm (75 to 85%) and is deficient in two essential amino acids, lysine, and tryptophan. This deficiency results in an imbalance of amino acids and low protein content; normal maize varieties have less than half of the recommended amino acids for human nutrition. In addition, studies have shown that this deficiency has been associated with symptoms of growth impairment, anemia, hypoproteinemia, and fatty liver. Due to the fact that most of the presently available maize varieties do not contain the quality and quantity of proteins necessary for a balanced diet, different countries have focused on the research of quality protein maize (QPM). Researchers have characterized QPM noting that these varieties may contain between 70 to 100% more residues of the amino acids essential for animal and human nutrition, lysine, and tryptophan, than common corn. Several countries in Africa, Latin America, as well as China, have incorporated QPM in their agricultural development plan. Large parts of these countries have chosen a specific QPM variety based on their local needs and climate. Reviews have described the breeding methods of maize and have revealed the lack of studies on genetic and proteomic diversity of proteins in QPM varieties, and their genetic relationships with normal maize varieties. Therefore, molecular marker identification using tools such as mass spectrometry may accelerate the selection of plants that carry the desired proteins with high lysine and tryptophan concentration. To date, QPM maize lines have played a very important role in alleviating the malnutrition, and better characterization of these lines would provide a valuable nutritional enhancement for use in the resource-poor regions of the world. Thus, the objectives of this study were to identify proteins in QPM maize in comparison with a common maize line as a control.

Keywords: corn, mass spectrometry, QPM, tryptophan

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Authors: Mesbah Khaled, Bouraoui Ouissal, Benkiniouar Rachid, Belkhiri Lotfi

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Alstonia, which are tropical plants with a wide geographical distribution, have been divided into different sections by different authors based on previous studies of several species within the genus. Monachino divides Alstonia into 5 sections, while Pichon divides it into 3 sections. Several plants belonging to this genus, such as Alstonia brassii, have been used in traditional folk medicine to treat ailments such as fever, malaria and dysentery]. Previous studies focusing on the chemical composition of these plants have successfully identified indol alkaloids with cytotoxic, anti-diabetic and anti-inflammatory properties. The newly discovered monomers are structurally similar to the backbones of picralin, affinisin and macrolin. On the other hand, all recently isolated dimeric compounds have a macrolin moiety. In this study, a computational analysis was performed on a series of novel molecules, including both monomeric and dimeric compounds with different structural frameworks. This investigation represents the first computational study of these molecules using an in silico approach incorporating 2D-QSAR data. The analysis involved various computational techniques, including 2D-QSAR modelling, molecular docking studies and subsequent validation by molecular dynamics simulation and assessment of ADMET properties. The chemical composition was identified by 1D and 2D NMR. Eight new alkaloids were isolated, 5 monomers and 3 dimers. In this section, we focus on the biological activity of 4 new alkaloids belonging to two different skeletons, the affinisine skeleton.

Keywords: affinisine, talcarpine, macroline, cytotoxicity, alkaloids

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Authors: Virendra Nath, Vipin Kumar

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Background: TypeII Diabetes mellitus is a foremost health problem worldwide, predisposing to increased mortality and morbidity. Undesirable effects of the current medications have prompted the researcher to develop more potential drug(s) against the disease. The peroxisome proliferator-activated receptors (PPARs) are members of the nuclear receptors family and take part in a vital role in the regulation of metabolic equilibrium. They can induce or repress genes associated with adipogenesis, lipid, and glucose metabolism. Aims: Investigation of PPARα/γ agonistic hits were screened by hierarchical virtual screening followed by molecular dynamics simulation and knowledge-based structure-activity relation (SAR) analysis using approved PPAR α/γ dual agonist. Methods: The PPARα/γ agonistic activity of compounds was searched by using Maestro through structure-based virtual screening and molecular dynamics (MD) simulation application. Virtual screening of nuclear-receptor ligands was done, and the binding modes with protein-ligand interactions of newer entity(s) were investigated. Further, binding energy prediction, Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit along with the structural comparative analysis of approved PPARα/γ agonists with screened hit was done for knowledge-based SAR. Results and Discussion: The silicone chip-based approach recognized the most capable nine hits and had better predictive binding energy as compared to the reference drug compound (Tesaglitazar). In this study, the key amino acid residues of binding pockets of both targets PPARα/γ were acknowledged as essential and were found to be associated in the key interactions with the most potential dual hit (ChemDiv-3269-0443). Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit and found root mean square deviation (RMSD) stabile around 2Å and 2.1Å, respectively. Frequency distribution data also revealed that the key residues of both proteins showed maximum contacts with a potent hit during the MD simulation of 20 nanoseconds (ns). The knowledge-based SAR studies of PPARα/γ agonists were studied using 2D structures of approved drugs like aleglitazar, tesaglitazar, etc. for successful designing and synthesis of compounds PPARγ agonistic candidates with anti-hyperlipidimic potential.

Keywords: computational, diabetes, PPAR, simulation

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Authors: Suneeta Kumari, Abanti Sahoo

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Industrial effluents treatment is a major problem in the world. All wastewater treatment methods have some problems in the environment. Due to this reason, today many natural biopolymers are being used in the waste water treatment because those are safe for our environment. In this study, synthesis and characterization of polyethersulfone/chitosan membranes (Thin film composite membrane) are carried out. Fish scales are used as raw materials. Different characterization techniques such as Fourier transform infrared spectroscopy (FTIR), X-ray powder diffraction (XRD), scanning electron microscope (SEM) and Thermal gravimetric analysis (TGA) are analysed for the synthesized membrane. The performance of membranes such as flux, rejection, and pore size are also checked. The synthesized membrane is used for the treatment of steel industry waste water where Biochemical oxygen demand (BOD), Chemical Oxygen Demand (COD), pH, colour, Total dissolved solids (TDS), Total suspended solids (TSS), Electrical conductivity (EC) and Turbidity aspects are analysed.

Keywords: fish scale, membrane synthesis, treatment of industrial effluents, chitosan

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Authors: Ali Rahnamoun, Adri van Duin

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The concept of high velocity particle impact on the spacecraft surface materials has been one of the important issues in the design of such materials. Among these particles, water clusters might be the most abundant and the most important particles to be studied. The importance of water clusters is that upon impact on the surface of the materials, they can cause damage to the material and also if they are sub-cooled water clusters, they can attach to the surface of the materials and cause ice accumulation on the surface which is very problematic in spacecraft and also aircraft operations. The dynamics of the collisions between amorphous silica structures and water clusters with impact velocities of 1 km/s to 10 km/s are studied using the ReaxFF reactive molecular dynamics simulation method. The initial water clusters include 150 water molecules and the water clusters are collided on the surface of amorphous fully oxidized and suboxide silica structures. These simulations show that the most abundant molecules observed on the silica surfaces, other than reflecting water molecules, are H3O+ and OH- for the water cluster impacts on suboxide and fully oxidized silica structures, respectively. The effect of impact velocity on the change of silica mass is studied. At high impact velocities the water molecules attach to the silica surface through a chemisorption process meaning that water molecule dissociates through the interaction with silica surface. However, at low impact velocities, physisorbed water molecules are also observed, which means water molecule attaches and accumulates on the silica surface. The amount of physisorbed waters molecules at low velocities is higher on the suboxide silica surfaces. The evolution of the temperatures of the water clusters during the collisions indicates that the possibility of electron excitement at impact velocities less than 10 km/s is minimal and ReaxFF reactive molecular dynamics simulation can predict the chemistry of these hypervelocity impacts. However, at impact velocities close to 10 km/s the average temperature of the impacting water clusters increase to about 2000K, with individual molecules oocasionally reaching temperatures of over 8000K and thus will be prudent to consider the concept of electron excitation at these higher impact velocities which goes beyond the current ReaxFF ability.

Keywords: spacecraft materials, hypervelocity impact, reactive molecular dynamics simulation, amorphous silica

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Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

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We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

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Authors: Drissi Mokhtaria, Chouaih Abdelkader, Fodil Hamzaoui

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Our work is about a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the M-Nitrophenol Molecule (m-NPH) kwon for its interesting physical characteristics. The molecular experimental results have been obtained from a high-resolution X-ray diffraction study. Theoretical investigations were performed under the Gaussian program using the Density Functional Theory at B3LYP level of theory at 6-31G*. The multipolar model of Hansen and Coppens was used for the experimental electron charge density distribution around the molecule, while we used the DFT methods for the theoretical calculations. The electron charge density obtained in both methods allowed us to find out the different molecular properties such us the electrostatic potential and the dipole moment which were finally subject to a comparison leading to an outcome of a good matching results obtained in both methods.

Keywords: electron charge density, m-nitrophenol, nonlinear optical compound, electrostatic potential, optimized geometric

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Authors: Waheed Gul, Muhammad Zeeshan, Ahmad Raza Khan, Muhammad Khurram

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Wireless Sensor Nodes (WSNs) have developed significantly over the years and have significant potential in diverse applications in the fields of science and technology. The inadequate energy accompanying WSNs is a key constraint of WSN skills. To overcome this main restraint, the development and expansion of effective and reliable energy harvesting systems for WSN atmospheres are being discovered. In this research, low-power acoustic energy harvesters are designed and developed by applying different techniques of energy transduction from the sound available in the surroundings. Three acoustic energy harvesters were developed based on the piezoelectric phenomenon, electromagnetic transduction, and hybrid, respectively. The CAD modelling, lumped modelling and Finite Element Analysis of the harvesters were carried out. The voltages were obtained using FEA for each Acoustic Harvester. Characterization of all three harvesters was carried out and the power generated by the piezoelectric harvester, electromagnetic harvester and Hybrid Acoustic Energy harvester are 2.25x10-9W, 0.0533W and 0.0232W, respectively.

Keywords: energy harvesting, WSNs, piezoelectric, electromagnetic, power

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Authors: Samir Al-Zobaidi

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This study attempts to understand the effect of different UV irradiation methods on the intercalation of LDPE/MMT nanocomposites, and its molecular behavior at certain isothermal crystallization temperature. Three different methods of UV exposure were employed using single composition of LDPE/MMT nanocomposites. All samples were annealed for 5 hours at a crystallization temperature of 100°C. The crystallization temperature was chosen to be at large supercooling temperature to ensure quick and complete crystallization. The raw material of LDPE consisted of two stable monoclinic and orthorhombic phases according to XRD results. The thermal behavior of both phases acted differently when UV exposure method was changed. The monoclinic phase was more dependent on the method used compared to the orthorhombic phase. The intercalation of clay, as well as, the non-isothermal crystallization temperature, has also shown a clear dependency on the type of UV exposure. A third phase that is thermally less stable was also observed. Its respond to UV irradiation was greater since it contains low molecular weight entities which make it more vulnerable to any UV exposure.

Keywords: LDPE/MMt nanocomposites, crystallization, UV irradiation, intercalation

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Authors: Camilla G. Goncalves, Benedito Christ, Walter Miyakawa, Antonio J. Abdalla

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This work aims to investigate the properties and microstructure of diamond-like carbon film deposited by pulsed laser deposition by ablation of a graphite target in a vacuum chamber on a steel substrate. The equipment was mounted to provide one laser beam. The target of high purity graphite and the steel substrate were polished. The mechanical and tribological properties of the film were characterized using Raman spectroscopy, nanoindentation test, scratch test, roughness profile, tribometer, optical microscopy and SEM images. It was concluded that the pulsed laser deposition (PLD) technique associated with the low-pressure chamber and a graphite target provides a good fraction of sp3 bonding, that the process variable as surface polishing and laser parameter have great influence in tribological properties and in adherence tests performance. The optical microscopy images are efficient to identify the metallurgical bond.

Keywords: characterization, DLC, mechanical properties, pulsed laser deposition

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Authors: K. Frahtia, I. Mihoubi, S. Picot

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Leishmaniasis is a group of parasitic disease with a varied clinical expression caused by flagellate protozoa of the Leishmania genus. These diseases are transmitted to humans and animals by the sting of a vector insect, the female sandfly. Among the groups of dipteral disease vectors, Phlebotominae occupy a prime position and play a significant role in human pathology, such as leishmaniasis that affects nearly 350 million people worldwide. The vector control operation launched by health services throughout the country proves to be effective since despite the prevalence of the disease remains high especially in rural areas, leishmaniasis appears to be declining in Algeria. In this context, this study mainly concerns molecular detection of Leishmania from the vector. Furthermore, a molecular diagnosis has also been made on skin samples taken from patients in the region of Constantine, located in the North-East of Algeria. Concerning the vector, 5858 sandflies were captured, including 4360 males and 1498 females. Male specimens were identified based on their morphological. The morphological identification highlighted the presence of the Phlebotomus genus with a prevalence of 93% against 7% represented by the Sergentomyia genus. About the identified species, P. perniciosus is the most abundant with 59.4% of the male identified population followed by P. longicuspis with 24.7% of the workforce. P. perfiliewi is poorly represented by 6.7% of specimens followed by P. papatasi with 2.2% and 1.5% S. dreyfussi. Concerning skin samples, 45/79 (56.96%) collected samples were found positive by real-time PCR. This rate appears to be in sharp decline compared to previous years (alert peak of 30,227 cases in 2005). Concerning the detection of Leishmania from sandflies by RT-PCR, the results show that 3/60 PCR performed genus are positive with melting temperatures corresponding to that of the reference strain (84.1 +/- 0.4 ° C for L. infantum). This proves that the vectors were parasitized. On the other side, identification by RT-PCR species did not give any results. This could be explained by the presence of an insufficient amount of leishmanian DNA in the vector, and therefore support the hypothesis of the regression of leishmaniasis in Constantine.

Keywords: Algeria, molecular diagnostic, phlebotomus, real time PCR

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Authors: Mahmoud Elrouby

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Metal chalcogenide materials have wide spectrum of properties, for that these materials can be used in electronics, optics, magnetics, solar energy conversion, catalysis, passivation, ion sensing, batteries, and fuel cells. This work aims to, how can obtain these materials via electrochemical methods simply for further applications. The work regards in particular the systems relevant to the sulphur sub-group elements, i.e., sulphur, selenium, and tellurium. The role of electrochemistry in synthesis, development, and characterization of the metal chalcogenide materials and related devices is vital and important. Electrochemical methods as preparation tool offer the advantages of soft chemistry to access bulk, thin, nano film and epitaxial growth of a wide range of alloys and compounds, while as a characterization tool provides exceptional assistance in specifying the physicochemical properties of materials. Moreover, quite important applications and modern devices base their operation on electrochemical principles. Thereupon, our scope in the first place was to organize existing facts on the electrochemistry of metal chalcogenides regarding their synthesis, properties, and applications.

Keywords: electrodeposition, metal chacogenides, semiconductors, applications

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Authors: Benedetta Isella, Aleksander Drinic, Alissa Heim, Phillip Czichowski, Lisa Lauts, Hans Leemhuis

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Introduction: Membranes for guided bone regeneration are essential to perform a barrier function between the soft and the regenerating bone tissue. Bioabsorbable membranes are desirable in this field as they do not require a secondary surgery for removal, decreasing patient surgical risk. Collagen was the first bioabsorbable alternative introduced on the market, but its degradation time may be too fast to guarantee bone regeneration, and optimisation is needed. Silk fibroin, being biocompatible, slowly bioabsorbable, and processable into different scaffold types, could be a promising alternative. Objectives: The objective is to compare the general performance of a silk fibroin membrane for guided bone regeneration to current collagen alternatives developing suitable standardized tests for the mechanical and morphological characterization. Methods: Silk fibroin and collagen-based membranes were compared from the morphological and chemical perspective, with techniques such as SEM imaging and from the mechanical point of view with techniques such as tensile and suture retention strength (SRS) tests. Results: Silk fibroin revealed a high degree of reproducibility in surface density. The SRS of silk fibroin (0.76 ± 0.04 N), although lower than collagen, was still comparable to native tissues such as the internal mammary artery (0.56 N), and the same can be extended to general mechanical behaviour in tensile tests. The SRS could be increased by an increase in thickness. Conclusion: Silk fibroin is a promising material in the field of guided bone regeneration, covering the interesting position of not being considered a product containing cells or tissues of animal origin from the regulatory perspective and having longer degradation times with respect to collagen.

Keywords: guided bone regeneration, mechanical characterization, membrane, silk fibroin

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Authors: Feng Wang, Vladislav Vasilyev

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Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.

Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene

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Authors: Santiago Montoya-Ospina, Raúl E. Jiménez-Mejía, Rosa Elvira Correa Gutiérrez

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An experimental methodology is proposed for determining hemi-anechoic characteristics of an engineering acoustic room built at the facilities of Universidad Nacional de Colombia to evaluate the free-field conditions inside the chamber. Experimental results were compared with theoretical ones in both, the source and the sound propagation inside the chamber. Acoustic source was modeled by using monopole radiation pattern from punctual sources and the image method was considered for dealing with the reflective plane of the room, that means, the floor without insulation. Finite-difference time-domain (FDTD) method was implemented to calculate the sound pressure value at every spatial point of the chamber. Comparison between theoretical and experimental data yields to minimum error, giving satisfactory results for the hemi-anechoic characterization of the chamber.

Keywords: acoustic impedance, finite-difference time-domain, hemi-anechoic characterization

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Authors: Xiaoping Su, Gabriel G. Malouf

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Introduction: Breast cancer is a heterogeneous disease that can be classified in 4 subgroups using transcriptional profiling. The role of lncRNA expression in human breast cancer biology, prognosis, and molecular classification remains unknown. Methods and results: Using an integrative comprehensive analysis of lncRNA, mRNA and DNA methylation in 900 breast cancer patients from The Cancer Genome Atlas (TCGA) project, we unraveled the molecular portraits of 1,700 expressed lncRNA. Some of those lncRNAs (i.e, HOTAIR) are previously reported and others are novel (i.e, HOTAIRM1, MAPT-AS1). The lncRNA classification correlated well with the PAM50 classification for basal-like, Her-2 enriched and luminal B subgroups, in contrast to the luminal A subgroup which behaved differently. Importantly, estrogen receptor (ESR1) expression was associated with distinct lncRNA networks in lncRNA clusters III and IV. Gene set enrichment analysis for cis- and trans-acting lncRNA showed enrichment for breast cancer signatures driven by breast cancer master regulators. Almost two third of those lncRNA were marked by enhancer chromatin modifications (i.e., H3K27ac), suggesting that lncRNA expression may result in increased activity of neighboring genes. Differential analysis of gene expression profiling data showed that lncRNA HOTAIRM1 was significantly down-regulated in basal-like subtype, and DNA methylation profiling data showed that lncRNA HOTAIRM1 was highly methylated in basal-like subtype. Thus, our integrative analysis of gene expression and DNA methylation strongly suggested that lncRNA HOTAIRM1 should be a tumor suppressor in basal-like subtype. Conclusion and significance: Our study depicts the first lncRNA molecular portrait of breast cancer and shows that lncRNA HOTAIRM1 might be a novel tumor suppressor.

Keywords: lncRNA profiling, breast cancer, HOTAIRM1, tumor suppressor

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Authors: Siti Nur Afifah Azraai, Lim Kar Sing, Nordin Yahaya, Norhazilan Md Noor

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This experimental study consists of a characterization of epoxy grout where an amount of 2% of graphene nanoplatelets particles were added to commercial epoxy resin to evaluate their behavior regarding neat epoxy resin. Compressive tests, tensile tests and flexural tests were conducted to study the effect of graphene nanoplatelets on neat epoxy resin. By comparing graphene-based and neat epoxy grout, there is no significant increase of strength due to weak interface in the graphene nanoplatelets/epoxy composites. From this experiment, the tension and flexural strength of graphene-based epoxy grouts is slightly lower than ones of neat epoxy grout. Nevertheless, the addition of graphene has produced more consistent results according to a smaller standard deviation of strength. Furthermore, the graphene has also improved the ductility of the grout, hence reducing its brittle behaviour. This shows that the performance of graphene-based grout is reliably predictable and able to minimize sudden rupture. This is important since repair design of damaged pipeline is of deterministic nature.

Keywords: composite, epoxy resin, graphene nanoplatelets, pipeline

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Authors: Bekhedda Kheira

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Rare earth-doped luminescent materials (Ce, Eu, Yb, Tb, etc.) are now widely used in flat-screen displays, fluorescent lamps, and photovoltaic solar cells. They exhibit several fine emission bands in a spectral range from near UV to infrared when added to inorganic materials. This study chose cerium oxide (CeO2) because of its exceptional intrinsic properties, energy levels, and ease of implementation of doped layer synthesis. In this study, thin films were obtained by the evaporation deposition technique of cerium oxide (CeO2) on silicon Nitride (SiNx) layers and then annealing under nitrogen N2. The characterization of these films was carried out by different techniques, scanning electron microscopy (SEM) to visualize morphological properties and (EDS) was used to determine the elemental composition of individual dots, optical analysis characterization of thin films was studied by a spectrophotometer in reflectance mode to determine different energies gap of the nanostructured layers and to adjust these values for the photovoltaic application.

Keywords: thin films, photovoltaic, rare earth, evaporation

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Authors: Lucas Kurth de Azambuja, Loise Silveira da Silva, Gean Vitor Salmoria, Darlan Dallacosta, Carlos Rodrigo de Mello Roesler

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This work provides a physicochemical and thermal characterization assessment of three different hyaluronic acid (HA)-based injections used for rejuvenation skin treatments. The three products analyzed are manufactured by the same manufacturer and commercialized for application on different skin levels. According to the manufacturer, all three HA-based injections are crosslinked and have a concentration of 23 mg/mL of HA, and 0.3% of lidocaine. Samples were characterized by Fourier-transformed infrared (FTIR), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and scanning electron microscope (SEM) techniques. FTIR analysis resulted in a similar spectrum when comparing the different products. DSC analysis demonstrated that the fusion points differ in each product, with a higher fusion temperature observed in specimen A, which is used for subcutaneous applications, when compared with B and C, which are used for the middle dermis and deep dermis, respectively. TGA data demonstrated a considerable mass loss at 100°C, which means that the product has more than 50% of water in its composition. TGA analysis also showed that Specimen A had a lower mass loss at 100°C when compared to Specimen C. A mass loss of around 220°C was observed on all samples, characterizing the presence of hyaluronic acid. SEM images displayed a similar structure on all samples analyzed, with a thicker layer for Specimen A when compared with B and C. This series of analyses demonstrated that, as expected, the physicochemical and thermal properties of the products differ according to their application. Furthermore, to better characterize the crosslinking degree of each product and their mechanical properties, a set of different techniques should be applied in parallel to correlate the results and, thereby, relate injection application with material properties.

Keywords: hyaluronic acid, characterization, soft-tissue fillers, injectable gels

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Authors: Hamza Javar Magnier, Leslie V. Woodcock

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We report extensive molecular dynamics (MD) computational investigations into the thermodynamic description of supercritical properties for a model fluid that is the simplest realistic representation of atoms or molecules. The pair potential is a hard-sphere repulsion of diameter σ with a very short attraction of length λσ. When λ = 1.005 the range is so short that the model atoms are referred to as “adhesive spheres”. Molecular dimers, trimers …etc. up to large clusters, or droplets, of many adhesive-sphere atoms are unambiguously defined. This then defines percolation transitions at the molecular level that bound the existence of gas and liquid phases at supercritical temperatures, and which define the existence of a supercritical mesophase. Both liquid and gas phases are seen to terminate at the loci of percolation transitions, and below a second characteristic temperature (Tc2) are separated by the supercritical mesophase. An analysis of the distribution of clusters in gas, meso- and liquid phases confirms the colloidal nature of this mesophase. The general phase behaviour is compared with both experimental properties of the water-steam supercritical region and also with formally exact cluster theory of Mayer and Mayer. Both are found to be consistent with the present findings that in this system the supercritical mesophase narrows in density with increasing T > Tc and terminates at a higher Tc2 at a confluence of the primary percolation loci. The expended plot of the MD data points in the mesophase of 7 critical and supercritical isotherms in highlight this narrowing in density of the linear-slope region of the mesophase as temperature is increased above the critical. This linearity in the mesophase implies the existence of a linear combination rule between gas and liquid which is an extension of the Lever rule in the subcritical region, and can be used to obtain critical parameters without resorting to experimental data in the two-phase region. Using this combination rule, the calculated critical parameters Tc = 0.2007 and Pc = 0.0278 are found be agree with the values found by of Largo and coworkers. The properties of this supercritical mesophase are shown to be consistent with an alternative description of the phenomenon of critical opalescence seen in the supercritical region of both molecular and colloidal-protein supercritical fluids.

Keywords: critical opalescence, supercritical, square-well, percolation transition, critical parameters.

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Authors: Krishnakant Bhole, Neerakallu D. Shivakumar, Shakti Singh Chauhan, Sanketh Tonannavar, Rajath S

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Synthesis of natural-based composite materials is state of the art. This work discusses the preparation and characterization of cellulose nanofibers (CNF) extracted from the bamboo pulp using TEMPO-oxidization and high-pressure homogenization methods. Bio-composites are prepared using synthesized CNF and bamboo particles. Nanocellulose prepared is characterized using SEM and XRD for morphological and crystallinity analysis, and the formation of fibers at the nano level is ensured. Composite specimens are fabricated using these natural sources and subjected to tensile and flexural tests to characterize the mechanical properties such as modulus of elasticity (MOE), modulus of rupture (MOR), and interfacial strength. Further, synthesized nanocellulose is used as a binding agent to prepare particleboards using various natural sources like bamboo, areca nut, and banana in the form of fibers. From the results, it can be inferred that nanocellulose prepared from bamboo pulp acts as a binding agent for making bio-composites. Hence, the concept of using matrix and reinforcement derived from natural sources can be used to prepare green composites that are highly degradable.

Keywords: nanocellulose, biocomposite, CNF, bamboo

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Authors: Imana Shahrin Tania, Mohammad Ali

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The present study reports the synthesis, characterization and application of nano-sized zinc-oxide (ZnO) particles on a cotton fabric surface. The aim of the investigations is to impart the antimicrobial activity on textile cloth. Nanoparticle is synthesized by wet chemical method from zinc sulphate and sodium hydroxide. SEM (scanning electron micrograph) images are taken to demonstrate the surface morphology of nanoparticles. XRD analysis is done to determine the crystal size of the nanoparticle. With the conformation of nanoformation, the cotton woven fabric is treated with ZnO nanoparticle by mechanical thermo-fixation (pad-dry-cure) technique. To increase the wash durability of nano treated fabric, an acrylic binder is used as a fixing agent. The treated fabric shows up to 90% bacterial reduction for S. aureus (Staphylococcus aureus) and 87% for E. coli (Escherichia coli) which is appreciable for bacteria protective clothing.

Keywords: nanoparticle, zinc oxide, cotton fabric, antibacterial activity, binder

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Authors: Brahim Safi, Mohammed Saidi, A. Benmounah, Jozef Mitterpach

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The aim of this work is to study the rheological and physico-mechanical properties of a self-compacting concrete elaborated with sea shells as an addition cementitious (total replacement of limestone fillers) and sand (partial and total substitution fine aggregate). Also, this present study is registered in the context of sustainable development by using this waste type which caused environmental problems. After preparation the crushed shells (obtaining fine aggregate) and finely crushed shells (obtaining end powder), concretes were manufactured using these two products. Rheological characterization tests (fluidity, filling capacity and segregation) and physico-mechanical properties (density and strength) were carried on these concretes. The results obtained show that it can be used as fin addition (by total replacement of limestone) or also used as sand by total substitution of natural sand.

Keywords: seashells, limestone, sand, self-compacting concrete, fluidity, compressive strength, flexural strength

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Authors: Don Buddika Oshadi Malaweera, Lora Harris, Bruce Rathgeber, Chibuike C. Udenigwe, Kirsti Rouvinen-Watt

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Fatty liver disease is among the three most severe health concerns for mink and believed to occur through the same mechanism as nursing sickness. In North America, nursing sickness affects about 45% of mink farms and in Canada, approximately 50,000 mink females is affected annually. Orotic acid (OA) plays a critical role in lipid metabolism and can increase hepatic lipids by enhancing Sterol regulatory element binding protein-1c expression and decreasing Carnitine palmitoyl transferase I activity. This study was conducted to identify particular pathways and regulatory control points involved in fatty liver development, and evaluate the effectiveness of arginine and bioactive peptides for prevention and treatment of fatty liver disease in mink. A total of 45 mink were used in 9 treatments. The experimental diets consisted of 1% OA, 2% L-arginine and 5% of whey protein hydrolysates. At the end of 10 days of experimental period, the mink were anaesthetized, sampled for blood and euthanized, samples were obtained for histological, biochemical and molecular assays. The blood samples will be analyzed for clinical chemistry and triacylglycerol. The liver samples will be analyzed for total lipid content and analyzed for 6 genes of interest involved in adipogenic transformation, ER stress, and liver inflammation.

Keywords: fatty liver, L-arginine, mink, orotic acid, whey protein hydrolysates

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Authors: R. Testoni, R. Levizzari, M. De Salve

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Radioactive waste management is fundamental to safeguard population and environment by radiological risks. Environmental assessment of a site, where nuclear activities are located, allows understanding the hydro geological system and the radionuclides transport in groundwater and subsoil. Use of dedicated software is the basis of transport phenomena investigation and for dynamic scenarios prediction; this permits to understand the evolution of accidental contamination events, but at the same time the potentiality of the software itself can be verified. The aim of this paper is to perform a numerical analysis by means of HYDRUS 1D code, so as to evaluate radionuclides transport in a nuclear site in Piedmont region (Italy). In particular, the behaviour in vadose zone was investigated. An iterative assessment process was performed for risk assessment of radioactive contamination. The analysis therein developed considers the following aspects: i) hydro geological site characterization; ii) individuation of the main intrinsic and external site factors influencing water flow and radionuclides transport phenomena; iii) software potential for radionuclides leakage simulation purposes.

Keywords: HYDRUS 1D, radionuclides transport phenomena, site characterization, radiation protection

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Authors: Tomasz Frączek, Agata Paneth, Rafał Kamiński, Agnieszka Krakowiak, Piotr Paneth

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Azoles are a promising class of the new generation of HIV-1 nonnucleoside reverse transcriptase inhibitors (NNRTIs). From thousands of reported compounds, many possess the same basic structure of an aryl substituted azole ring linked by a thioglycolamide chain with another aromatic ring. To find novel extensions for this primary scaffold, we explored the 5-position substitution of triazole NNRTIs using molecular docking followed by synthesis of selected compounds. We discovered that heterocyclic substituents in 5-position of the triazole ring are detrimental to the inhibitory activity of compounds with 4-membered thioglycolamide linker. This substitution seems to be viable only for compounds with a shorter 2-membered linker such as in derivatives of 4‐benzyl‐3‐(benzyl-sulfanyl)‐5‐(thiophen‐2‐yl)‐4H‐1,2,4‐triazole reported earlier. A new scaffold of 2‐[(4‐benzyl‐5‐methyl‐4H‐1,2,4‐triazol‐3‐yl)sulfanyl]‐N‐phenylacetamide has been identified in this study.

Keywords: docking, molecular modeling, drug design, novel scaffolds

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Authors: Amine Rezzoug, Selsabil Rokia Laraba, Mourad Ancer, Said Abdi

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Composite materials are taking center stage in different fields thanks to their mechanical characteristics and their ease of preparation. Environmental constraints have led to the development of composite with natural reinforcements. The sandwich structure has the advantage to have good flexural proprieties for low density, which is why it was chosen in this work. The development of these materials is related to an energy saving strategy and environmental protection. The present work refers to the study of the development and characterization of sandwiches composites based on hybrids laminates with natural reinforcements (Alfa and Jute), a metal fabric was introduced into composite in order to have a compromise between weight and properties. We use different configurations of reinforcements (jute, metallic fabric) to develop laminates in order to use them as thin facings for sandwiches materials. While the core was an epoxy matrix reinforced with Alfa short fibers, a chemical treatment sodium hydroxide was cared to improve the adhesion of the Alfa fibers. The mechanical characterization of our materials was made by the tensile and bending test, to highlight the influence of jute and Alfa. After testing, the fracture surfaces are observed by scanning electron microscopy (SEM). Optical microscopy allowed us to calculate the degree of porosity and to observe the morphology of the individual layers. Laminates based on jute fabric have shown better results in tensile test as well as to bending, compared to those of the metallic fabric (100%, 65%). Sandwich Panels were also characterized in terms of bending test. Results we had provide, shows that this composite has sufficient properties for possible replacing conventional composite materials by considering the environmental factors.

Keywords: bending test, bio-composites, sandwiches, tensile test

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Authors: Disha Gupta

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The aim of this research is to conduct X-ray and e-beam characterization techniques on lithium-ion battery materials for the improvement of battery performance. The key characterization techniques employed are the synchrotron X-ray Absorption Spectroscopy (XAS) combined with X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM) to obtain a more holistic approach to understanding material properties. This research effort provides additional battery characterization knowledge that promotes the development of new cathodes, anodes, electrolyte and separator materials for batteries, hence, leading to better and more efficient battery performance. Both ex-situ and in-situ synchrotron experiments were performed on LiFePO₄, one of the most common cathode material, from different commercial sources and their structural analysis, were conducted using Athena/Artemis software. This analysis technique was then further extended to study other cathode materials like LiMnxFe(₁₋ₓ)PO₄ and even some sulphate systems like Li₂Mn(SO₄)₂ and Li₂Co0.5Mn₀.₅ (SO₄)₂. XAS data were collected for Fe and P K-edge for LiFePO4, and Fe, Mn and P-K-edge for LiMnxFe(₁₋ₓ)PO₄ to conduct an exhaustive study of the structure. For the sulphate system, Li₂Mn(SO₄)₂, XAS data was collected at both Mn and S K-edge. Finite Difference Method for Near Edge Structure (FDMNES) simulations were also conducted for various iron, manganese and phosphate model compounds and compared with the experimental XANES data to understand mainly the pre-edge structural information of the absorbing atoms. The Fe K-edge XAS results showed a charge compensation occurring on the Fe atom for all the differently synthesized LiFePO₄ materials as well as the LiMnxFe(₁₋ₓ)PO₄ systems. However, the Mn K-edge showed a difference in results as the Mn concentration changed in the materials. For the sulphate-based system Li₂Mn(SO₄)₂, however, no change in the Mn K-edge was observed, even though electrochemical studies showed Mn redox reactions.

Keywords: li-ion batteries, electrochemistry, X-ray absorption spectroscopy, XRD

Procedia PDF Downloads 150