Search results for: molecular changes

Authors: Mohamed Deyab

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The global lubricant additives market size was USD 14.35 billion in 2015. The industry is characterized by increasing additive usage in base oil blending for longer service life and performance. These additives improve the viscosity of oil, act as detergents, defoamers, antioxidants, and antiwear agents. Since additives play a significant role in base oil blending and subsequent formulations as they are critical materials in improving specification and performance of oils. Herein, we report on the synthesis and characterization of three imidazolium derivatives and their application as antioxidants, detergents and antiwear agents. The molecular structure and characterizations of these ionic liquids were confirmed by elemental analysis, FTIR, X-Ray Diffraction (XRD) and 1HNMR spectroscopy. Thermo gravimetric analysis (TGA), is used to study the degradation and thermal stability of the studied base stock samples. It was found that all the prepared ionic liquids additives have excellent power of dispersion and detergency. The ionic liquids as additives to engine oil reduced the friction (38%) and wear volume (76%) of steel balls. The obtained results show that the ionic liquids have an oxidation inhibitor up to 95%.

Keywords: reused lubricating oil, waste, petroleum, ionic liquids

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Authors: Mahboobeh Mohadeszadeh, Behzad Padidaran Moghaddam

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In order to measuring dinuclear molybdenum complexes formation constant First,the reactants and the products were optimized separately and then, their frequencies were measured. In next level , with using Hartree-fock (HF) and density functional theory (DFT) methods ,Theoretical studies on the geometrical parameters, electronic properties and vibrational frequencies of dinuclear molybdenum complexes [C40H44Mo2N2O20] were investigated . These calculations were performed with the B3LYP, BPV86, B3PW91 and HF theoretical method using the LANL2DZ (for Mo’s) + 6-311G (for others) basis sets. To estimate the error rate between theoretical data and experimental data, RSquare , SError and RMS values that according with the theoretical and experimental parameters found out DFT methods has more integration with experimental data compare to HF methods. In addition, through electron specification of compounds, the percentage of atomic orbital’s attendance in making molecular orbital’s, atoms electrical charge, the sustainable energy resulting and also HOMO and LUMO orbital’s energy achieved.

Keywords: geometrical parameters, hydrogen bonding, electronic properties, vibrational frequencies

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Authors: R. Ramesh, M. Y. M. Yunus, K. Ramesh

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The study conducted in this research are Viscosities, η, and Densities ,ρ, of 1, 4-dioxane with Bromobenzene at different mole fractions and various temperatures in the atmospheric pressure condition. From experimentations excess volumes, VE, and deviations in viscosities, Δη, of mixtures at infinite dilutions have been obtained. The measured systems exhibited positive values of VmE and negative values of Δη. The binary mixture 1, 4 dioxane + Bromobenzene show positive VE and negative Δη with increasing temperatures. The outcomes clearly indicate that weak interactions present in mixture. It is mainly because of number and position of methyl groups exist in these aromatic hydrocarbons. These measured data tailored to the nonlinear models to derive the binary coefficients. Standard deviations have been considered between the fitted outcomes and the calculated data is helpful deliberate mixing behavior of the binary mixtures. It can conclude that in our cases, the data found with the values correlated by the corresponding models very well. The molecular interactions existing between the components and comparison of liquid mixtures were also discussed.

Keywords: 1, 4 dioxane, bromobenzene, density, excess molar volume

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Authors: Indraj Singh, Xuan Lee, Yu-Chieh Cheng

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Scientists are very keen on biomimetic research that mimics biological species to micro-robotic devices with the novel functionalities and accessibility. The source of inspiration is the complexity, sophistication, and intelligence of the biological systems. In this work, we design a light-driven star-shaped microgripper, an autonomous soft device which can change the shape under the external stimulus such as light. The design is based on light-responsive Liquid Crystal Elastomers which fabricated onto the polymer coated aligned substrate. The change in shape, controlled by the anisotropicity and the molecular orientation of the Liquid Crystal Elastomer, based on the external stimulus. This artificial star-shaped microgripper is capable of autonomous closure and capable to grab the objects in response to an external stimulus. This external stimulus-responsive materials design, based on soft active smart materials, provides a new approach to autonomous, self-regulating optical systems.

Keywords: liquid crystal elastomers, microgripper, smart materials, robotics

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Authors: Laila H. Abdel-Rahman, Mohamed Shaker S. Adam, Ahmed M. Abu-Dief, Hanan El-Sayed Ahmed

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In this investigation, Cu(II), Pd(II) and Ag(I) complexes with the tetra-dentate DSPH Schiff base ligand were synthesized. The DSPH Schiff base and its complexes were characterized by using different physicochemical and spectral analysis. The results revealed that the metal ions coordinated with DSPH ligand through azomethine nitrogen and phenolic oxygen. Cu(II), Pd(II) and Ag(I) complexes are present in a 1:1 molar ratio. Pd(II) and Ag(I) complexes have square planar geometries while, Cu(II) has a distorted octahedral (Oh) geometry. All investigated complexes are nonelectrolytes. The investigated compounds were tested against different strains of bacteria and fungi. Both prepared compounds showed good results of inhibition against the selected pathogenic microorganism. Moreover, the interaction of investigated complexes with CT-DNA was studied via various techniques and the binding modes are mainly intercalative and grooving modes. Operating Environment MOE package was used to do docking studies for the investigated complexes to explore the potential binding mode and energy. Furthermore, the growth inhibitory effect of the investigated compounds was examined on some cancer cells lines.

Keywords: tetradentate, antimicrobial, CT-DNA interaction, docking, anticancer

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Authors: Rupak Kumar Sarma, Ratul Saikia

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Macrophytes encompass major functional group in eutrophic wetland ecosystems. As a key functional element of freshwater lakes, they play a crucial role in regulating various wetland biogeochemical cycles, as well as maintain the biodiversity at the ecosystem level. The high carbon-rich underground biomass of macrophyte populations may harbour diverse microbial community having significant potential in maintaining different biogeochemical cycles. The present investigation was designed to study the macrophyte-microbe interaction in coupled nitrification and denitrification, considering Deepor Beel Lake (a Ramsar conservation site) of North East India as a model eutrophic system. Highly eutrophic sites of Deepor Beel were selected based on sediment oxygen demand and inorganic phosphorus and nitrogen (P&N) concentration. Sediment redox potential and depth of the lake was chosen as the benchmark for collecting the plant and sediment samples. The average highest depth in winter (January 2016) and summer (July 2016) were recorded as 20ft (6.096m) and 35ft (10.668m) respectively. Both sampling depth and sampling seasons had the distinct effect on variation in macrophyte community composition. Overall, the dominant macrophytic populations in the lake were Nymphaea alba, Hydrilla verticillata, Utricularia flexuosa, Vallisneria spiralis, Najas indica, Monochoria hastaefolia, Trapa bispinosa, Ipomea fistulosa, Hygrorhiza aristata, Polygonum hydropiper, Eichhornia crassipes and Euryale ferox. There was a distinct correlation in the variation of major sediment physicochemical parameters with change in macrophyte community compositions. Quantitative estimation revealed an almost even accumulation of nitrate and nitrite in the sediment samples dominated by the plant species Eichhornia crassipes, Nymphaea alba, Hydrilla verticillata, Vallisneria spiralis, Euryale ferox and Monochoria hastaefolia, which might have signified a stable nitrification and denitrification process in the sites dominated by the selected aquatic plants. This was further examined by a systematic analysis of microbial populations through culture dependent and independent approach. Culture-dependent bacterial community study revealed the higher population of nitrifiers and denitrifiers in the sediment samples dominated by the six macrophyte species. However, culture-independent study with bacterial 16S rDNA V3-V4 metagenome sequencing revealed the overall similar type of bacterial phylum in all the sediment samples collected during the study. Thus, there might be the possibility of uneven distribution of nitrifying and denitrifying molecular markers among the sediment samples collected during the investigation. The diversity and abundance of the nitrifying and denitrifying molecular markers in the sediment samples are under investigation. Thus, the role of different aquatic plant functional types in microorganism mediated nitrogen cycle coupling could be screened out further from the present initial investigation.

Keywords: denitrification, macrophyte, metagenome, microorganism, nitrification

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Authors: Mohammad Asadpour, Gholamreza Razmi, Gholamreza Mohammadi, Abolghasem Naghibi

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Cryptosporidium Spp., protozoan parasites of the phylum Apicomplexa, have a wide spectrum of hosts including humans, domestic animals and wild mammals, birds, reptiles, amphibians and fish. Dairy cattle have been identified in numerous reports as a major source of environmental contamination with this pathogen. In this study, a Polymerase Chain Reaction (PCR), Restriction Fragment Length Polymorphism (RFLP) analysis of the Small-Subunit (SSU) rRNA gene was used to detect and identify Cryptosporidium Spp. in 300 fecal specimens from 1 to 30 days pre-wean calves in 10 farms in Mashhad, Iran. Eighty five (28.3%) and forty five (15%) of the specimens were positive for Cryptosporidium by microscopic and PCR examination respectively. Restriction digestion of the PCR products by VSPI and Ssp1 restriction enzymes and analysis of sequence data revealed the presence of C. parvum, bovine genotype in all isolates. Our findings suggest that cattle can be a source of Cryptosporidial infections for humans and animals in Mashhad area. This is the first published description of Cryptosporidium sub genotyping in Mashhad.

Keywords: cryptosporidium, genotype, dairy calves, 18S rRNA, Mashhad

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Authors: Faezeh Shalchy

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Concrete is the most used materials in the world. It is also one of the most versatile while complex materials which human have used for construction. However, concrete is weak in tension, over the past thirty years many studies were accomplished to improve the tensile properties of concrete (cement-based materials) using a variety of methods. One of the most successful attempts is to use polymeric fibers in the structure of concrete to obtain a composite with high tensile strength and ductility. Understanding the mechanical behavior of fiber reinforced concrete requires the knowledge of the fiber/matrix interfaces at the small scale. In this study, a combination of numerical simulations and experimental techniques have been used to study the nano structure of fiber/matrix interfaces. A new model for calcium-silicate-hydrate (C-S-H)/fiber interfaces is proposed based on Scanning Electron Microscopy (SEM) and Energy-dispersive X-ray spectroscopy (EDX) analysis. The adhesion energy between the C-S-H gel and 2 different polymeric fibers (polyvinyl alcohol and polypropylene) was numerically studied at the atomistic level since adhesion is one of the key factors in the design of fiber reinforced composites. The mechanisms of adhesion as a function of the nano structure of fiber/matrix interfaces are also studied and discussed.

Keywords: fiber-reinforced concrete, adhesion, molecular modeling

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Authors: Chanasit Chaocharoenphat

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Hibiscus sabdariffa is a herbal plant that is commonly used for home remedies in Thailand. This study aims to determine the antioxidant activity of polyphenols, as oxidative stress plays a vital role in the development of cancer, and H. sabdariffa was used in this study. The total flavonoids content was determined using the aluminium chloride colourimetric method and expressed as quercetin equivalents (QE)/g and the antioxidant capacity of the flavonoids using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical scavenging capacity assays. The IC50 values of H. sabdariffa extract were 167.14 μg/mL ± 0.843 and 77.59 μg/mL ± 0.798, respectively. In the DPPH assay, vitamin C was used as a positive control, whereas Trolox was used as a positive control in the ABTS assay. To summarise, H. sabdariffa extract contains a high concentration of total flavonoids and exhibits potent antioxidant activity. However, additional antioxidant activity assays such as superoxide dismutase (SOD), reactive oxygen species (ROS), and reactive nitrogen species (RNS) scavenging assays and in vitro antioxidant experiments should be carried out to investigate the molecular mechanism of the compound.

Keywords: ABTS assay, antioxidant activity, Gracilaria fisheri, DPPH assays, total flavonoid content

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Authors: Joshua Abraham, Craig Wales

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Abstract—SIGN Guideline 122 recommends that all patients who are admitted to hospital are assessed for venous thromboembolism risk within 24 hours of admission. NHS Greater Glasgow and Clyde provide guidance on this in the form of a proforma. Patients are then subsequently prescribed either thrombo-embolic-deterrent stockings (TEDS)/low molecular weight heparin (LMWH) for the prevention of VTE based on their score. A retrospective casenote audit of a random sample of fifty oncology and trauma inpatients at the QEUH in December 2019 was performed. 90% of patients had a risk assessment conducted as evidenced by a completed proforma. In 78% of these patients, the proforma fully completed. Overall 94% of patients had some for of thromboprophylaxis prescribed in the form of TEDS or LMWH. A lack of 100% compliance against the given standards highlighted potential implications for patient safety, but also medico-legal ramifications for staff. Clinical judgement can only be relied upon if there is written documentation as evidence. Further staff education and the suggestion of a written prompt to the clerk-in documentation will hopefully improve compliance, whilst a repeat audit should demonstrate any improvement.

Keywords: Maxillofacial , Thromboembolism, Thromboprophylaxis , Prescription

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Authors: Hanno Schmidt, Assaf Malik, Anne Bicker, Gesa Poetzsch, Aaron Avivi, Imad Shams, Thomas Hankeln

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The blind subterranean mole rat Spalax shows a remarkable tolerance to hypoxia, cancer-resistance and longevity. Unravelling the genomic basis of these adaptations will be important for biomedical applications. RNA-Seq gene expression data were obtained from normoxic and hypoxic Spalax and rat liver tissue. Hypoxic Spalax broadly downregulates genes from major liver function pathways. This energy-saving response is likely a crucial adaptation to low oxygen levels. In contrast, the hypoxiasensitive rat shows massive upregulation of energy metabolism genes. Candidate genes with plausible connections to the mole rat’s phenotype, such as important key genes related to hypoxia-tolerance, DNA damage repair, tumourigenesis and ageing, are substantially higher expressed in Spalax than in rat. Comparative liver transcriptomics highlights the importance of molecular adaptations at the gene regulatory level in Spalax and pinpoints a variety of starting points for subsequent functional studies.

Keywords: cancer, hypoxia, longevity, transcriptomics

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Authors: Raquel M. De sousa, Sofiane Labidi, Allan Kardec D. Barros, Alex O. Barradas Filho, Aldalea L. B. Marques

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Several parameters are established in order to measure biodiesel quality. One of them is the iodine value, which is an important parameter that measures the total unsaturation within a mixture of fatty acids. Limitation of unsaturated fatty acids is necessary since warming of a higher quantity of these ones ends in either formation of deposits inside the motor or damage of lubricant. Determination of iodine value by official procedure tends to be very laborious, with high costs and toxicity of the reagents, this study uses an artificial neural network (ANN) in order to predict the iodine value property as an alternative to these problems. The methodology of development of networks used 13 esters of fatty acids in the input with convergence algorithms of backpropagation type were optimized in order to get an architecture of prediction of iodine value. This study allowed us to demonstrate the neural networks’ ability to learn the correlation between biodiesel quality properties, in this case iodine value, and the molecular structures that make it up. The model developed in the study reached a correlation coefficient (R) of 0.99 for both network validation and network simulation, with Levenberg-Maquardt algorithm.

Keywords: artificial neural networks, biodiesel, iodine value, prediction

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Authors: Karimullah Karim, Shahrul Anuar, T. Dauda

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Swarm of research on monkey behavior exists, but were concerned with an aspect of molecular study in support of human primate and non-human primates. Many researchers take an interest in the study of Primates and their environment for the reason that they are intimately connected to humans in terms of human social behaviors. In this context, a study of the activity budget of monkeys was conducted in three states of Peninsular Malaysia. The chi-square test was served to analysis the behaviors and their variances in different study areas, effects of seasonal variation on behaviors, time differences in behaviors and habituated and non-habituated behaviors of monkeys. In consequent the behavior of moving (17%) was found higher followed by climbing (15%), eating (13%), and other social behaviors. All the behavior categories were found significant at p<0.05. The most common behavior of the monkeys in conclusion has been found associated with the restiveness of the animal and that their colony size is not rigid as it depends also on some other factors. This study can therefore serve as a starting point for the understanding of comparative behaviors of monkey in general and the study of the monkey behavior is thus recommended to be expanded to cover more study areas as well as species than in the present work.

Keywords: activity budget, Peninsular Malaysia, monkeys colony, behaviour

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Authors: Vaclav Heral

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Ideas about the mechanism of heterogeneous catalytic hydrogenation are diverse. The Horiuti-Polanyi mechanism is most often referred to, based on the idea of a semi-hydrogenated state. In our opinion, it does not represent a satisfactory explanation of the hydrogenation mechanism, because, for example: (1) It neglects the fact that the bond of atomic hydrogen to the metal surface is strongly polarized, (2) It does not explain why a surface deprived of atomic hydrogen (by thermal desorption or by alkyne) loses isomerization capabilities, but hydrogenation capabilities remain preserved, (3) It was observed that during the hydrogenation of 1-alkenes, the reaction can be of the 0th order to hydrogen and to the alkene at the same time, which is excluded during the competitive adsorption of both reactants on the catalyst surface. We offer an alternative mechanism that satisfactorily explains many of the ambiguities: It is the idea of an independent course of olefin isomerization, catalyzed by acidic atomic hydrogen bonded on the surface of the catalyst, in addition to the hydrogenation itself, in which a two-layer complex appears on the surface of the catalyst: olefin bound to the surface and molecular hydrogen bound to it in the second layer. The rate-determining step of hydrogenation is the conversion of this complex into the final product. We believe that the Horiuti-Polanyi mechanism is flawed and we naturally think that our two-layer theory better describes the experimental findings.

Keywords: acidity of hydrogenation catalyst, Horiuti-Polanyi, hydrogenation, two-layer hydrogenation

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Authors: Mian Gul Sayed, Rahim Shah, Fazal Mabood, Najeeb Ur Rahman, Maher Noor

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Embarking on the frontier of molecular advancement, this study focuses on the synthesis and characterization of a distinct class of porphyrin derivatives—specifically, the 5, 10, 15, 20-tetrakis (3-bromopropoxyphenyl) porphyrins. Through meticulous synthetic methodologies, these derivatives are crafted, strategically incorporating bromopropoxyphenyl moieties at distinct positions within the porphyrin framework. This research aims to unravel the structural intricacies and explore the potential applications of these compounds through a detailed characterization utilizing advanced analytical techniques. 5, 10, 15, 20, tetrakis (4-hydroxyphenyl) porphyrin was synthesized by treating pyrrole and p- hydroxylbenzaldehyde. 5, 10, 15, 20, tetrakis-(4-hydroxyphenyl) was converted into 5, 10, 15, 20, tetrakis (4-bromoalkoxyphenyl) porphyrin. 5,10,15, 20-Tetrakis -(4-bromoalkoxyphenyl) porphyrin was treated with Isopropyl phenol, para-Aminophenol, hydroquinone, 2-Naphthol, 1-Naphthol and Hydroquinone and different derivatives of ether-linked were obtained. The synthesized compounds were analyzed using contemporary spectroscopic techniques like UV-Vis, NMR and Mass spectrometry. The synthesized compounds were also tested for their biological activities like antioxidants and anti-inflammatory.

Keywords: tetraphenyl porphyrin, NMR, antioxidant, anti-inflammatory

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Authors: Ezgi Kaya, A. Dilek Maden

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A topological index is a number related to graph which is invariant under graph isomorphism. In theoretical chemistry, molecular structure descriptors (also called topological indices) are used for modeling physicochemical, pharmacologic, toxicologic, biological and other properties of chemical compounds. Let G be a graph with n vertices and m edges. For a given edge uv, the quantity nu(e) denotes the number of vertices closer to u than v, the quantity nv(e) is defined analogously. The vertex PI index defined as the sum of the nu(e) and nv(e). Here the sum is taken over all edges of G. The energy of a graph is defined as the sum of the eigenvalues of adjacency matrix of G and the Laplacian energy of a graph is defined as the sum of the absolute value of difference of laplacian eigenvalues and average degree of G. In theoretical chemistry, the π-electron energy of a conjugated carbon molecule, computed using the Hückel theory, coincides with the energy. Hence results on graph energy assume special significance. The Laplacian matrix of a graph G weighted by the vertex PI weighting is the Laplacian vertex PI matrix and the Laplacian vertex PI eigenvalues of a connected graph G are the eigenvalues of its Laplacian vertex PI matrix. In this study, Laplacian vertex PI energy of a graph is defined of G. We also give some bounds for the Laplacian vertex PI energy of graphs in terms of vertex PI index, the sum of the squares of entries in the Laplacian vertex PI matrix and the absolute value of the determinant of the Laplacian vertex PI matrix.

Keywords: energy, Laplacian energy, laplacian vertex PI eigenvalues, Laplacian vertex PI energy, vertex PI index

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Authors: Saleem Rao, Mohammed Al-Ghadeer, Archan Banerjee, Hossein Fariborzi

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Materials imperfection, particularly two-level-system (TLS) defects in planer superconducting quantum circuits, contributes significantly to decoherence, ultimately limiting the performance of quantum computation and sensing. Oxides at air interfaces are among the host of TLS, and different material has been used to reduce TLS losses. Passivation with an inorganic layer is not an option to reduce these interface oxides; however, they can be etched away, but their regrowth remains a problem. Here, we report the chemisorption of molecular self-assembled monolayers (SAMs) at air interfaces of superconducting co-planer waveguide (CPW) resonators that suppress the regrowth of oxides and also modify the dielectric constant of the interface. With SAMs, we observed sustained order of magnitude improvement in quality factor -better than oxide etched interfaces. Quality factor measurements at millikelvin temperature and at single photon, XPS data, and TEM images of SAM passivated air interface sustenance our claim. Compatibility of SAM with micro-/nano-fabrication processes opens new ways to improve the coherence time in cQED.

Keywords: superconducting circuits, quality-factor, self-assembled monolayer, coherence

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Authors: Sabahattin Comertpay, Sandra Pastorino, Rosanna Mezzapelle, Mika Tanji, Oriana Strianese, Andrea Napolitano, Tracey Weigel, Joseph Friedberg, Paul Sugarbaker, Thomas Krausz, Ena Wang, Amy Powers, Giovanni Gaudino, Harvey I. Pass, Fatmagul Ozcelik, Barbara L. Parsons, Haining Yang, Michele Carbone

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Tumors are thought to be monoclonal in origin. This paradigm arose decades ago, primarily from the study of hematopoietic malignancies and sarcomas. The clonal origin of malignant mesothelioma (MM), a deadly cancer resistant to the current therapies, has not been investigated. Examination of the pleura from patients with MM shows often the presence of multiple pleural nodules, raising the question of whether they represent independent or metastatic growth processes. To investigate the clonality patterns of MM, we used the HUMARA (Human Androgen Receptor) assay to examine 14 sporadic and 2 familial Malignant Mesotheliomas (MM). Of 16 specimens studied, 15 were informative and 14/15 revealed two electrophoretically distinct methylated HUMARA alleles, indicating a polyclonal origin for these tumors. This discovery has important clinical implications, because an accurate assessment of tumor clonality is key to the design of novel molecular strategies for the treatment of MM.

Keywords: malignant mesothelioma, clonal origin, HUMARA, sarcomas

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Authors: S. Perera, T. R. Walsh, M. Solvang

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The structure-property relationships of calcium aluminosilicate (CAS) glass surfaces are of scientific and technological interest regarding dissolution phenomena. Molecular dynamics (MD) simulations can provide atomic-scale insights into the structure and properties of the CAS interfaces in vacuo as the first step to conducting computational dissolution studies on CAS surfaces. However, one limitation to date is that although the bulk properties of CAS glasses have been well studied by MD simulation, corresponding efforts on CAS surface properties are relatively few in number (both theoretical and experimental). Here, a systematic computational protocol to create CAS surfaces in vacuo is developed by evaluating the sensitivity of the resultant surface structure with respect to different factors. Factors such as the relative thickness of the surface layer, the relative thickness of the bulk region, the cooling rate, and the annealing schedule (time and temperature) are explored. Structural features such as ring size distribution, defect concentrations (five-coordinated aluminium (AlV), non-bridging oxygen (NBO), and tri-cluster oxygen (TBO)), and linkage distribution are identified as significant features in dissolution studies.

Keywords: MD simulation, CAS glasses, surface structure, structure-property, CAS interface

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Authors: Samir Hmaimou, Marouane Ait Lahcen, Mohamed Adardour, Mohamed Maatallah, Abdesselam Baouid

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The stereoisomers (E)-2,2-dimethyl-4-(4-subsitutedstyryl)-2,3-dihydro-1H-[1,5]-benzodiazepine 3(a-d) were synthesized via the condensation reaction of 2,2,3 4-trimethyl-2,3-dihydro-1H-1,5-benzodiazepine (BZD) 1 with the benzaldehyde derivatives 2(a-d) in polar protic solvent as ethanol. The chemical structure of the prepared products was confirmed by NMR (¹H and ¹³C), HRMS, and X-ray analysis of the crystal structure 3d. The condensation reaction was examined using DFT calculations at the theoretical level of B3LYP/6-311G(d,p). Frontier molecular orbital analysis shows that the most favorable interaction is between the HOMO of BZD 1 and the LUMO of 2(a-d). On the other hand, the calculation of the global reactivity indices (softness, hardness, and chemical potential) confirmed that benzodiazepine BDZ 1 act as a nucleophile, whereas the aldehyde derivatives 2(a-d) play the role of electrophile. Furthermore, we identified each reagent's reactive sites by the measurement of the reactivity indices to explain the experimentally observed regioselectivity, using Fukui local reactivity descriptors. A one-step mechanism reaction and order 2 water elimination were investigated. We also looked at how the electron-withdrawing groups (EWG) of various aldehydes affected the reaction's mechanism and the stability of products 3(a-d).

Keywords: benzodiazepine, DFT calculations, crystal structure, regioselective, condensation Reaction

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Authors: Babak Rezavand

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Pneumocystis carinii pneumonia (PCP) is one of the main causes of morbidity and mortality among immunocompromised and HIV-positive patients and remained one of the most important common opportunistic infections in these individuals in the world. Pneumocystis infection has been reported in many mammals. The aim of this study was to determine the Pneumocystis infection in wild rats as natural reservoirs of this organism in Tehran city, Iran. Fifty three rats (Rattus rattus) were live trapped in different areas of Tehran city, Iran. After isolation of their lung tissues and homogenization in sterile conditions, DNA was extracted. DNAs from all of the Pneumocystis species were amplified by pAZ102-H and pAZ102-E primers, and Nested PCR was performed using pAZ102-X and pAZ102-W primers from the initial PCR product for all the species of Pneumocystis. Amplification of the genome revealed the presence of Pneumocystis in the lungs of 17 rats (32%) through a PCR product with a bandwidth of 346 bp. In the Nested PCR amplification, from the PCR product of 53 rats, 64.2% of the samples were positive with a bandwidth of 261bp. Pneumocystis SPP infestation is highly prevalent among wild rats in Tehran city, indicating the existence of infection in the natural ecosystem of these rodents. As a host, rat plays an important role in the transmission of the microorganism in the world.

Keywords: pneumocystis SPP, rattus rattus, nested PCR, Tehran

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Authors: Benarous Khedidja, Yousfi Mohamed

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Infections caused by Candida species manifest in a number of diseases, including candidemia, vulvovaginal candidiasis, endocarditis, and peritonitis. These Candida species have been reported to have lipolytic activity by secretion of lipolytic enzymes such as esterases, lipases and phospholipases. These Extracellular hydrolytic enzymes seem to play an important role in Candida overgrowth. Candidiasis is commonly treated with antimycotics such as clotrimazole and nystatin, which bind to a major component of the fungal cell membrane (ergosterol). This binding forms pores in the membrane that lead to death of the fungus. Due to their secondary effects, scientists have thought of another treatment basing on lipase inhibition but we haven’t found any lipase inhibitors used as candidiasis treatment. In this work, we are interested to lipases inhibitors such as alkaloids as another candidiasis treatment. In the first part, we have proceeded to optimize the alkaloid structures and protein 3D structure using Hyperchem software. Secondly, we have docked inhibitors using Genetic algorithm with GOLD software. The results have shown ten possibilities of binding inhibitor to Candida rugosa lipase (CRL) but only one possibility has been accepted depending on the weakest binding energy.

Keywords: marrubiin, candida rugosa lipase, docking, gold

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Authors: Fatmawati Adam, Saidatul Syaima Mat Tari, Saiful Nizam Tajuddin, Nurul Salwa Azliyana Hamzah

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Essential oil of agarwood or known as Gaharu in Malay is highly prized for its value as luxury fragrances and incense. However, the complexities of the chemical composition of agarwood itself is the main challenge for establishment of an effective recovery method, which is able to ensure uniform qualities and standard for each batch of essential oil production. Agarwood markers are actually a blend of volatile and non-volatile compounds. While volatile molecules could be easily retrieved by the present distillation technique, the high solubility properties are the limiting factor for the latter. With regard to this, an elementary chemistry resolution study had been performed on commercial agarwood essential oil-water mixture, by the application of preparative HPLC and FTIR. Interpretation of the results leads to the theoretical postulation that, agarwood water mixture comprise of agarospirol, jinkohol, jinkoh eremol and khusenol. This study provides a pinpoint on the chemical characteristics of water soluble (non-volatile) agarwood compounds, therefore, will be an insight for researchers to develop a more strategic technique for their extraction. Thereafter the optimum quality of this essential oil could be controlled in a more improved way.

Keywords: Agarwood, Aquillaria Malaccensis, agarospirol, jinkohol, jinkoh eremol, khusenol

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Authors: D. S. Fardhyanti, A. Damayanti

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The utilization of biomass as a source of new and renewable energy is being carried out. One of the technologies to convert biomass as an energy source is pyrolysis which is converting biomass into more valuable products, such as bio-oil. Bio-oil is a liquid which is produced by steam condensation process from the pyrolysis of coconut shells. The composition of a coconut shell e.g. hemicellulose, cellulose and lignin will be oxidized to phenolic compounds as the main component of the bio-oil. The phenolic compounds in bio-oil are corrosive; they cause various difficulties in the combustion system because of a high viscosity, low calorific value, corrosiveness, and instability. Phenolic compounds are very valuable components which phenol has used as the main component for the manufacture of antiseptic, disinfectant (known as Lysol) and deodorizer. The experiments typically occurred at the atmospheric pressure in a pyrolysis reactor at temperatures ranging from 300 ^oC to 350 ^oC with a heating rate of 10 ^oC/min and a holding time of 1 hour at the pyrolysis temperature. The Gas Chromatography-Mass Spectroscopy (GC-MS) was used to analyze the bio-oil components. The obtained bio-oil has the viscosity of 1.46 cP, the density of 1.50 g/cm³, the calorific value of 16.9 MJ/kg, and the molecular weight of 1996.64. By GC-MS, the analysis of bio-oil showed that it contained phenol (40.01%), ethyl ester (37.60%), 2-methoxy-phenol (7.02%), furfural (5.45%), formic acid (4.02%), 1-hydroxy-2-butanone (3.89%), and 3-methyl-1,2-cyclopentanedione (2.01%).

Keywords: bio-oil, pyrolysis, coconut shell, phenol, gas chromatography-mass spectroscopy

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Authors: Md. Hasan Zahir

Abstract:

Y2O3-doped silica membranes were synthesized with the sol-gel method by using a tetraethyl orthosilicate-derived sol mixed with yttrium nitrate hexahydrate. These solutions were used to fabricate hydrogen separation microporous membranes with a sandwich-type structure on γ-Al2O3 supported by tubular α-Al2O3. Pore size distribution measurements were conducted directly on the membranes before and after hydrothermal treatment with a nano-permporometer. The gas permeance properties of the membranes were measured in the temperature range 100–500°C. The Y-doped SiO2 membrane (Si/Y = 3/1) was found to exhibit asymptotically stable permeances of 2.39×10-7 mol m-2 s -1 Pa-1 for He and 6.19 ×10-10 mol m-2 s -1 Pa-1 for CO2, with a high selectivity of 386 (He/CO2) at 500°C for 20 h in the presence of steam. The Y-doped silica membranes exhibit very high gas permeances for molecules with smaller kinetic diameters. The apparent activation energies of the H2 permeance at 400°C were 24.2±0.2 and 21.3±0.7 kJ mol−1 for SiO2 and Si/Y, respectively. Very high permeances were obtained for N2 and O2, 2.2 and 5 × 10-8 mol m-2 s -1 Pa-1 respectively, which demonstrates that these materials are promising air purification and/or separation systems that block larger impurity molecules by molecular sieving effects. Y-doped SiO2 exhibits greater hydrothermal stability at high temperatures and higher selectivity than SiO2 membranes.

Keywords: ceramic membrane, gas separation, hydrothermal stability, rare earth doped-Silica

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Authors: Srinivasarao Kondaparla, Utsab Debnath, Awakash Soni, Vasantha Rao Dola, Manish Sinha, Kumkum Kumkum Srivastava, Sunil K. Puri, Seturam B. Katti

Abstract:

In a focused exploration, we have designed synthesized and biologically evaluated chiral conjugated new chloroquine (CQ) analogs with substituted piperazines as antimalarial agents. In vitro as well as in vivo studies revealed that compound 7c showed potent activity [for in vitro IC₅₀= 56.98nM (3D7), 97.76nM (K1); for in vivo (up to at the dose of 12.5 mg/kg); SI = 3510] as a new lead of antimalarial agent. Other compounds 6b, 6d, 7d, 7h, 8c, 8d, 9a, and 9c are also showing moderate activity against CQ-sensitive (3D7) strain and superior activity against resistant (K1) strain of P. falciparum. Furthermore, we have carried out docking and 3D-QSAR studies of all in-house data sets (168 molecules) of chiral CQ analogs to explain the structure activity relationships (SAR). Our new findings specified the significance of H-bond interaction with the side chain of heme for biological activity. In addition, the 3D-QSAR study against 3D7 strain indicated the favorable and unfavorable sites of CQ analogs for incorporating steric, hydrophobic and electropositive groups to improve the antimalarial activity.

Keywords: piperazines, CQ-sensitive strain-3D7, in-vitro and in-vivo assay, docking, 3D-QSAR

Procedia PDF Downloads 171

Authors: M. Asghar, K. Mahmood, F. Malik, Lu Na, Y-H Xie, Yasin A. Raja, I. Ferguson

Abstract:

In this paper, we have reported an enhancement in Seebeck coefficient of un-doped zinc oxide (ZnO) grown by molecular beam epitaxy (MBE) on silicon (001) substrate by annealing treatment. The grown ZnO thin films were annealed in oxygen environment at 500°C – 800°C, keeping a step of 100°C for one hour. Room temperature Seebeck measurements showed that Seebeck coefficient and power factor increased from 222 to 510 µV/K and 8.8×10^-6 to 2.6×10^-4 Wm^-1K^-2 as annealing temperature increased from 500°C to 800°C respectively. This is the highest value of Seebeck coefficient ever reported for un-doped MBE grown ZnO according to best of our knowledge. This observation was related with the improvement of crystal structure of grown films with annealing temperature. X-ray diffraction (XRD) results demonstrated that full width half maximum (FWHM) of ZnO (002) plane decreased and crystalline size increased as the annealing temperature increased. Photoluminescence study revealed that the intensity of band edge emission increased and defect emission decreased as annealing temperature increased because the density of oxygen vacancy related donor defects decreased with annealing temperature. This argument was further justified by the Hall measurements which showed a decreasing trend of carrier concentration with annealing temperature.

Keywords: ZnO, MBE, thermoelectric properties, annealing temperature, crystal structure

Procedia PDF Downloads 445

Authors: Reyhan Özdoğan, Özgür Ceylan, Mehmet Arif Kaya, Mithat Çelebi

Abstract:

Food packaging is important for the food industry. Bioplastics have been used as food packaging materials. According to the European Bioplastics organization, bioplastics can be defined as plastics based on renewable resources (bio-based) or as plastics which are biodegradable and/or compostable. Poly(lactic acid) (PLA) has an industrially importance of bioplastic polymers. PLA is a family of biodegradable thermoplastic polyester made from renewable resources. It is produced by conversion of corn, or other carbohydrate sources, into dextrose, followed by fermentation into lactic acid through direct polycondensation of lactic acid monomers or through ring-opening polymerization of lactide. The processing possibilities of this transparent material are very wide, ranging from injection molding and extrusion over cast film extrusion to blow molding and thermoforming. In this study, PLA films were prepared by solution casting method. PLAs which are different molecular weights were plasticized with glycerol and the morphology of films was monitored by optical microscopy. Properties of mechanical and film of PLA were researched with the mechanical testing machine.

Keywords: biodegradable, bioplastics, morphology, solution casting, poly(lactic acid)

Procedia PDF Downloads 378

Authors: Hamidreza Sharifan, Audra Morse

Abstract:

Accurate assessments of contaminant concentrations based on traditional grab sampling methods are not always possible. Passive samplers offer an attractive alternative to traditional sampling methods that overcomes these limitations. The POCIS approach has been used as a screening tool for determining the presence/absence, possible sources and relative amounts of organic compounds at field sites. The objective for the present research is on mass transfer of five water contaminants (atrazine, caffeine, bentazon, ibuprofen, atenolol) through the Water Boundary Layer (WBL) and membrane. More specific objectives followed by establishing a relationship between the sampling rate and water solubility of the compounds, as well as comparing the molecular weight of the compounds and concentration of the compounds at the time of equilibrium. To determine whether water boundary layer effects transport rate through the membrane is another main objective in this paper. After GC mass analysis of compounds, regarding the WBL effect in this experiment, Sherwood number for the experimental tank developed. A close relationship between feed concentration of compound and sampling rate has been observed.

Keywords: passive sampler, water contaminants, PES-transfer rate, contaminant concentrations

Procedia PDF Downloads 455

Authors: Syed Zameer, Mohamed Haneef

Abstract:

Hip joint plays very important role in human beings as it takes up the whole body forces generated due to various activities. These loads are repetitive and fluctuating depending on the activities such as standing, sitting, jogging, stair casing, climbing, etc. which may lead to failure of Hip joint. Hip joint modification and replacement are common in old aged persons as well as younger persons. In this research study static and Fatigue analysis of Hip joint model was carried out using finite element software ANSYS. Stress distribution obtained from result of static analysis, material properties and S-N curve data of fabricated Ultra High molecular weight polyethylene / 50 wt% short E glass fibres + 40 wt% TiO2 Polymer matrix composites specimens were used to estimate fatigue life of Hip joint using stiffness Degradation model for polymer matrix composites. The stress distribution obtained from static analysis was found to be within the acceptable range.The factor of safety calculated from linear Palmgren linear damage rule is less than one, which indicates the component is safe under the design.

Keywords: hip joint, polymer matrix composite, static analysis, fatigue analysis, stress life approach

Procedia PDF Downloads 356