Search results for: middle molecules

Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: R. Horchani

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Optical pumping technique with laser fields combined with photo-association of ultra-cold atoms leads to control on demand the vibrational and/or the rotational population of molecules. Here, we review the basic concepts and main steps should be followed, including the excitation schemes and detection techniques we use to achieve the ro-vibrational cooling of Cs2 molecules. We also discuss the extension of this technique to other molecules. In addition, we present a theoretical model used to support the experiment. These simulations can be widely used for the preparation of various experiments since they allow the optimization of several important experimental parameters.

Keywords: cold molecule, photo-association, optical pumping, vibrational and rotational cooling

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Authors: Pasquale Porcu, Mireille Vonlanthen, Gerardo Zaragoza-Galán, Ernesto Rivera

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In this work, we report the synthesis of a novel series of dendritic molecules bearing donor-acceptor groups (pyrene-bodipy) with potential applications in energy transfer. Initially, first and second generation Fréchet type dendrons (Py2-G1OH and Py4-G2OH) were prepared from 1-pyrenylbutanol and 3,5-dihydroxybenzylic alcohol. These compounds were further linked to a bodipy unit via an esterification reaction in order to obtain the desired products (Bodipy-G1Py2) and Bodipy-G2Py4). These compounds were fully characterized by FTIR and 1H and 13C NMR spectroscopy and their molecular weights were determined by MALDITOF. The optical and photophysical properties of these molecules were evaluated by absorbance and fluorescence spectroscopy, in order to compare their behaviour with other analogue molecules.

Keywords: bodipy, dendritic molecules, optical properties, pyrene

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Authors: Deepika Bhaskar, Neena Wadehra, Megha Gulati, Aruna Narula, R. Vishnu, Gunjan Katyal

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With drug resistance becoming widespread in Plasmodium falciparum infections, development of the alternative drugs is the desired strategy for prevention and cure of malaria. Three drug targets were selected to screen promising drug molecules from the GSK library of around 14000 molecules. Using an in silico structure-based drug designing approach, the differences in binding energies of the substrate and inhibitor were exploited between target sites of parasite and human to design a drug molecule against Plasmodium. The docking studies have shown several promising molecules from GSK library with more effective binding as compared to the already known inhibitors for the drug targets. Though stronger interaction has been shown by several molecules as compare to reference, few molecules have shown the potential as drug candidates though in vitro studies are required to validate the results.

Keywords: plasmodium, malaria, drug targets, in silico studies

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Authors: Ana Carolina Domingues

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This work presents the preliminary results of the above-titled doctoral research. Based on this film and on Middle East authors who discuss films made by women, it has been concluded so far, that it is part of a larger movement, which together with other productions, show the perceptions of the world of these women, who see the world otherwise, for not holding positions of power. These modes of perception revealed from the encounter of women with the cameras, educate viewers to denaturalize the impressions constructed in relation to the Middle East.

Keywords: cinema, image, middle east, women

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Authors: Daurenbek Kuleimenov, Elmira Otar

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Market institutions extension within transit societies contributes to constituting the new type of middle class and households livelihood strategies. The middle class households as an example of prosperity in many cases encourage the ordinary ones to do the same economic actions. Therefore, practices of using market institutions by middle class households in transit societies, which are mostly characterized by huge influence of traditional attitudes, can carry habitual features for the whole society. Market institutions consumption habit of the middle class households makes them trendsetters of economic habits of other households while adapting to the market economy. Moreover different social-economic positions of households lead them to different consuming results such as worsening or improving household economy due to indebtedness.

Keywords: middle class, households, market institutions, transition

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Authors: Rajiv Jash, Himangshusekhar Maji

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Phytomolecules have long been associated with the effective treatment of various disorders since ages. This study focuses on identifying the immunomodulatory pure molecules isolated from plants, which can be studied for their effect in alleviating IgAN. All the phytomolecules mentioned here have inflammation-reducing properties, and IgAN, being an autoimmune disease, can be a good target of these phytomolecules. Various pathological pathways of IgA nephropathy can be targeted with these phytomolecules, and this study is an effort to find out the rationale behind the choice of the molecules based on their ability to target the effector molecules of those pathological pathways.

Keywords: IgAN, fibrosis, inflammation, ESRD, TGFβ

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Authors: Ranajoy Bhattcharyya

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We estimate international product cycles as shifting product spaces by using 1976 to 2010 UN Comtrade data on all differentiated tradable products in all countries. We use a product space approach to identify the representative product baskets of high-, middle and low-income countries and then use these baskets to identify the patterns of change in comparative advantage of countries over time. We find evidence of a product cycle in two senses: First, high-, middle- and low-income countries differ in comparative advantage, and high-income products migrate to the middle-income basket. A similar pattern is observed for middle- and low-income countries. Our estimation of the lag shows that middle-income countries tend to quickly take up the products of high-income countries, but low-income countries take a longer time absorbing these products. Thus, the gap between low- and middle-income countries is considerably higher than that between middle- and high-income nations.

Keywords: product cycle, comparative advantage, representative product basket, ex-post data

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Authors: Behnaz Pahlousay, Farshad Kazemnejad, Elisa Palezzato, Michele Torielli

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In this paper, we study the notions of connected domination number and of outer-connected domination number for middle graphs. Indeed, we obtain tight bounds for these numbers in terms of the order of the middle graph M(G). We also compute the outer-connected domination number of some families of graphs such as star graphs, cycle graphs, wheel graphs, complete graphs, complete bipartite graphs and some operation on graphs, explicitly. Moreover, some Nordhaus-Gaddum-like relations are presented for the outer-connected domination number of middle graphs.

Keywords: connected domination number, outer-connected dom- ination number, domination number, middle graph, nordhaus- gaddum-like relation.

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Authors: Shabnam Dadparvar, Laijin Shen

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This paper focuses on China’s policy in the Middle East and the rivalry with the U.S. The question is that what are the main factors on China’s Middle East policy and its competition with the U.S? The hypothesis regards to three effective factors: 'China’s energy dependency' on the Middle East, 'economy' and support for 'stability' in the Middle East. What is important in China’s competition with the U.S regarding to its Middle East policy is the substantial difference in ways of treating the countries of the region; China is committed to Westphalia model based on non-interference in internal affairs of the countries and respect the sovereignty of the governments. However, after 9/11, the U.S is seeking a balance between stability and change through intervention in the international affairs and in some cases is looking for a regime change. From the other hand, China, due to its dependency on the region’s energy welcomes America’s military presence in the region for providing stability. The authors by using a descriptive analytical method try to explain the situation of rivalry between China and the United States in Middle East. China is an 'emerging power' with high economic growth and in demand of more energy supply. The problem is that a rising power in the region is often a source of concern for hegemony.

Keywords: China's foreign policy, energy, hegemony, the Middle East

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Authors: Thouraya Eshami

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The aim of this study is to understand, interpret and describe the dynamics of the management and leadership practices with its diverse constituents within the middle management cadre in two selected post-1992 UK universities. The information will be gleaned from interviews conducted with academics who became middle-managers (an AD, SGL and TL) in two selected case Higher Education Institutes. The term middle management is used to describe personnel occupying positions at the level of assistant deans, dean (which also referred to as associate deans), and team leaders.

Keywords: academic manager, associate dean, higher education, middle manager, post 1992 universities

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Authors: Mazyar Taghavi

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This research examines middle-level managers’ involvement in strategy process in 15 manufacturing and service companies in Iran. We considered two dominant theoretical arguments for expecting a positive association. According to the first direction involvement improves organizational performance by improving the quality of strategic decisions. According to the second track, middle managers contribute to increased levels of performance through strategic consensus among them. Results indicate that involvement in the strategy is related to organizational performance. Involvement is associated with consensus (i.e. strategic understanding and commitment) among middle-level managers. However, findings indicate that consensus is not related to the organizational performance.

Keywords: middle-level management, strategy process, organizational performance, strategy consensus

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Authors: J. Iqbal, Z. Zara

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Five new Acceptor-Donor-Acceptor (A-D-A) type small donor molecules (M1-M5) namely; dimethyl cyanoacetate terthiophene di(methylthiophene) dibenzosilole (DMCAO3TBS) (M1), dimelononitrile terthiophene di(methylthiophene) dibenzosilole (DMCNTBS) (M2), dimethyl rhodanine terthiophene di(methylthiophene) dibenzosilole (DMRTBS) (M3), dimelanonitrile terthiophene di(methylthiophene) methyl fluorene (DMCNTF) (M4) and dimethyl rhodanine terthiophene di(methylthiophene) methyl fluorine (DMRTF) (M5) were designed and theoretically explored their electronic, photophysical and geometrical properties via DFT best functional MPW1PW91/6-311G (d,p) level of theory with respect to reference molecules dioctyl cyanoacetate terthiophene di(octylthiophene) dioctylfluorene (DCAO3TF) (Ra) and dioctyl cyanoacetate terthiophene di(octylthiophene) octylcarbazole (DCAO3TCz) (Rb). Among the designed donor molecules (M1-M5), M2 and M4 represented lowest band gap value (2.480 eV and 2.47 eV) with distinctive broad absorption peak at 598 and 601 nm in chloroform due to the presence of stronger electron withdrawing acceptor molecule which pulls the λmax value towards red shift. Theoretically estimated reorganization energies of these molecules recommended excellent property of charge mobility. The designed donor molecules M1-M5, demonstrated lower λe value with reference to their λh, showing that these molecules could be ideal candidates for the transfer of electron with and M2, M4 are best among these as champion molecules with having lowest λe (0.006 D and 0.005 D respectively). Additionally, the Voc of M2 and M4 are 2.01 eV and 1.85 eV respectively with reference respect to PCBM. Thus, our present investigation suggested that our designed donor molecules (M1-M5) are suitable candidates for the solar cell and proposed for high and better performance for the small molecule based solar cell devices.

Keywords: dibenzisilol, donor materials, hole mobility, organic solar cells

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Authors: Suprit Pradhan, Sushil Pradhan

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Photosynthesis is a physiological process where green plants prepare their food from carbon dioxide from the atmosphere and water being absorbed from the soil in presence of sun light and chlorophyll. From this definition it is clear that four reactants (Carbon Dioxide, Water, Light and Chlorophyll) are essential for the process to proceed and the product is a sugar or carbohydrate ultimately stored as starch. The entire process has “Light Reaction” (Photochemical) and “Dark Reaction” (Biochemical). Biochemical reactions are very much complicated being catalysed by various enzymes and the path of carbon is known as “Calvin Cycle” according to the name of its discover. The overall reaction which is now universally accepted can be explained like this. Six molecules of carbon dioxide react with twelve molecules of water in presence of chlorophyll and sun light to give only one molecule of sugar (Carbohydrate) six molecules of water and six molecules of oxygen is being evolved in gaseous form. This is the accepted equation and also chemically balanced. However while teaching the subject the author came across a new balanced equation from among the students who happened to be the daughter of the author. In the new balanced equation in place of twelve water molecules in the reactant side seven molecules can be expressed and accordingly in place of six molecules of water in the product side only one molecule of water is produced. The energetics of the photosynthesis as related to the environment and the newly reported balanced chemical equation has been discussed in detail in the present research paper presentation in this international conference on energy, environmental and chemical engineering.

Keywords: biochemistry, enzyme , isotope, photosynthesis

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Authors: Abas Mohsenzadeh, Tariq Bashir, Waseen Tahir, Ulf Stigh, Mikael Skrifvars, Kim Bolton

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The area of artificial muscles has received significant attention from many research domains including soft robotics, biomechanics and smart textiles in recent years. Poly(vinylidene fluoride) (PVDF) has been used to form artificial muscles since it contracts upon heating when under load. In this study, PVDF fibers were produced by melt spinning technique at different solid state draw ratios and then actuation mechanism for PVDF tie molecules within the semicrystalline region of PVDF polymer has been investigated using molecular dynamics simulations. Tie molecules are polymer chains that link two (or more) crystalline regions in semicrystalline polymers. The changes in fiber length upon heating have been investigated using a novel simulation technique. The results show that conformational changes of the tie molecules from the longer all-trans conformation at low temperature (β structure) to the shorter conformation (α structure) at higher temperature accrue by increasing the temperature. These results may be applied to understand the actuation observed for PVDF upon heating.

Keywords: poly(vinylidene fluoride), molecular dynamics, simulation, actuators, tie molecules, semicrystalline

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Authors: Ali Mohammadi

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The present study is an attempt to investigate the influence of mythology on J.R.R. Tolkien's literary works in general and on Middle-Earth in particular. Moreover, despite the fact that mythology is usually regarded as a thing of the past predominantly found in the early works of literature, this inquiry reveals that how modern literary works can artistically benefit from mythological elements of Old English Era so as to enrich their content and stand out as innovative masterpieces. Indeed, having been a philologist and well-acquainted with mythological literature, Tolkien paved the way for a novel understanding of literature by bridging the gap between the old and the new. In the end, it was concluded that had mythology not been utilised by Tolkien, his works, and on top of all, Middle-Earth, would not have turned into a modern literary showpiece.

Keywords: literature, Middle-Earth, mythology, Tolkien

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Authors: Sulistyaningtyas

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Examining the role of Middle Eastern freedom activists’ speech based on gender perspective is considered noteworthy because the society in the Middle East is patriarchal. This research aims to examine the language use of the Middle Eastern freedom activists’ speeches through gender perspective. The data sources are from male and female Middle Eastern freedom activists’ speech videos. In analyzing the data, the theories employed are about Language Style from Gender Perspective and The Language for Speech. The result reveals that there are sets of spoken language differences between male and female speakers. In using the language for speech, both male and female speakers produce metaphor, euphemism, the ‘rule of three’, parallelism, and pronouns in random frequency of production, which cannot be separated by genders. Moreover, it cannot be concluded that one gender is more potential than the other to influence the audience in delivering speech. There are other factors, particularly non-verbal factors, existing to give impacts on how a speech can influence the audience.

Keywords: gender perspective, language use, Middle Eastern freedom activists, speech

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Authors: Vedanki Khandenwal, Pawan Srivastava, Kartick Tarafder, Subhasis Ghosh

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We present here the experimental realization of controlled doping of graphene monolayers through charge transfer by trapping selected organic molecules between the graphene layer and underlying substrates. This charge transfer between graphene and trapped molecule leads to controlled n-type or p-type doping in monolayer graphene (MLG), depending on whether the trapped molecule acts as an electron donor or an electron acceptor. Doping controllability has been validated by a shift in corresponding Raman peak positions and a shift in Dirac points. In the transfer characteristics of field effect transistors, a significant shift of Dirac point towards positive or negative gate voltage region provides the signature of p-type or n-type doping of graphene, respectively, as a result of the charge transfer between graphene and the organic molecules trapped within it. In order to facilitate the charge transfer interaction, it is crucial for the trapped molecules to be situated in close proximity to the graphene surface, as demonstrated by findings in Raman and infrared spectroscopies. However, the mechanism responsible for this charge transfer interaction has remained unclear at the microscopic level. Generally, it is accepted that the dipole moment of adsorbed molecules plays a crucial role in determining the charge-transfer interaction between molecules and graphene. However, our findings clearly illustrate that the doping effect primarily depends on the reactivity of the constituent atoms in the adsorbed molecules rather than just their dipole moment. This has been illustrated by trapping various molecules at the graphene−substrate interface. Dopant molecules such as acetone (containing highly reactive oxygen atoms) promote adsorption across the entire graphene surface. In contrast, molecules with less reactive atoms, such as acetonitrile, tend to adsorb at the edges due to the presence of reactive dangling bonds. In the case of low-dipole moment molecules like toluene, there is a lack of substantial adsorption anywhere on the graphene surface. Observation of (i) the emergence of the Raman D peak exclusively at the edges for trapped molecules without reactive atoms and throughout the entire basal plane for those with reactive atoms, and (ii) variations in the density of attached molecules (with and without reactive atoms) to graphene with their respective dipole moments provides compelling evidence to support our claim. Additionally, these observations were supported by first principle density functional calculations.

Keywords: graphene, doping, charge transfer, liquid phase exfoliation

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Authors: Ali Asghar Sotoudeh

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Mediation Diplomacy has emerged as one of the main pillars of China's foreign policy goals and practices, and Beijing has established itself as a peacekeeping force in regional conflicts and crises such as Afghanistan, Syria, Sudan, Yemen, and the Arab-Israeli peace process. China is deepening and intensifying its diplomatic interventions in the Middle East and trying to shape the security and political developments in the Middle East. On the other hand, economically, China has become one of the most important trading partners with Middle Eastern governments. China is also seeking to expand its foreign policy and economic interests in the Middle East through the New Silk Road initiative and has signed cooperation agreements with 17 Arab countries. In this regard, due to the importance of the subject, this research focuses on answering this question; what is the basis of China's political mediation and economic expansionism in the Middle East? In parallel with this question, this study follows the hypothesis that the mediating role of peace is a legitimate way for China to intervene in Middle East political crises, Without causing China to deviate from its traditional guiding principles based on non-interference in the internal affairs of other actors in the international system. This policy also promotes the security of economic interests and increases the country's political influence in the Middle East. The research method is descriptive-analytical based on the qualitative method, and the data collection method is library and internet resources.

Keywords: China, middle east, political mediation, economic expansionism

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Authors: Chin-Tsu Ma, Yi-Jhen Wu, Hsia Ying Cheng, Han Hsiang Huang, Shyh Ming Kuo

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The use of specific molecules including nutrients and pharmacological agents has been tried in modulation of stem cells differentiation (MSCs) to insulin producing cells. The aim of this study is to investigate the ability of nano collagen molecules (nutrient or scaffold) to enhance the MSCs differentiation into insulin-producing cells in combination with nicotinamide and exendin-4 (pharmacological agents) in vitro and in vivo. The results demonstrated that the cells exhibit morphologically islet-like clusters after treatment with nano collagen molecules, nicotinamide and exendin-4. MSCs extra treated with nano collagen molecules showed significant increases in Nkx6.1 and insulin mRNA expression at 14-d and 21-d culture compared with those merely treated with nicotinamide and exendin-4. Early 7-day elevation in PDX-1 mRNA expression was observed. Furthermore, the MSCs exposed to nano collagen molecules produced the highest secretion of insulin (p ＜ 0.05). Type-2 diabetes induced by high-fat diet and low dose of streptozotocin in rat model was built in this study. This rat exhibited higher food intake, water intake, lower glucose tolerance, lower-insulin tolerance, and higher HbA1C (significant increases, p ＜ 0.01) as compared with the normal rat that demonstrated the model of type-2 diabetes was successfully built. Biopsy examinations also showed that obvious destruction of islet. After injection of differentiated MSCs into the destructed pancreas of diabetes rat, more regenerated islet were observed at the rats that treated with nano collagen molecules and exhibited much lower HbA1C as compared with the normal rat and diabetes rat after 4 weeks (significant deceases, p ＜ 0.001). These results indicate that the culturing MSCs with nano collagen molecules, nicotinamide, and exendin-4 are beneficial for MSCs differentiation into islet-like cells. These nano collagen molecules may lead to alternations or up-regulation of gene expression and influence the differentiated outcomes induced by nicotinamide and exendin-4.

Keywords: nano collagen molecules, nicotinamide, MSCs, diabetes

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Authors: Seyedfateh Moradi, Abas Ali Rahbar

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The present study focuses on investigating group psychoanalysis in the Middle East. The study uses a descriptive-analytic method and library resources have been used to collect the data. Additionally, the researcher’s observations of people’s everyday behavior have played an important role in the production and analysis of the study. Group psychoanalysis in the Middle East can be conducted through people’s daily behaviors, proverbs, poetry, mythology, etc., and some of the general characteristics of people in the Middle East include: xenophobia, revivalism, fatalism, nostalgic, wills and so on. Members of the group have often failed to achieve Libido wills and it is very important in unifying and reproduction violence. Therefore, if libidinal wills are irrationally fixed, it will be important in forming fundamentalist and racist groups, a situation that is dominant among many groups in the Middle East. Adversities, from early childhood and afterwards, in the subjects have always been influential in the political behavior of group members, and it manifests itself as counter-projections. Consequently, it affects the foreign policy of the governments. On the other hand, two kinds of subjects are identifiable in the Middle East, one; classical subject that is related to nostalgia and mythology and, two; modern subjects which is self-alienated. As a result, both subjects are seeking identity and self-expression in public in relation to forming groups. Therefore, collective unconscious in the Middle East shows itself as extreme boundaries and leads to forming groups characterized with violence. Psychoanalysis shows important aspects to identify many developments in the Middle East; totally analysis of Freud, Carl Jung and Reich about groups can be applied in the present Middle East.

Keywords: political, psychoanalysis, group, Middle East

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Authors: Lamla Thungathaa, Conrad Mahlasea, Lisa Ngcebesha

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1,4-Diamino-3,6-dinitropyrazolo[4,3-c]pyrazole (LLM-119) and its structural isomer 3,6-dinitropyrazolo[3,4-c]pyrazole-1,4(6H)-diamine were designed by structural reorientation of the fused pyrazole rings and their respective substituents (-NO2 and -NH2). Structural reorientation involves structural rearrangement which result in different structural isomers, employing this approach, six structural isomers of LLM-119 were achieved. The effect of structural reorientation (isomerisation and derivatives) on the enthalpy of formation, detonation properties, impact sensitivity, and density of these molecules is studied Computationally. The computational method used are detailed in the document and they yielded results that are close to the literature values with a relative error of 2% for enthalpy of formation, 2% for density, 0.05% for detonation velocity, and 4% for detonation pressure. The correlation of the structural reorientation to the calculated thermochemical and detonation properties of the molecules indicated that molecules with a -NO2 group attached to a Carbon atom and -NH2 connected to a Nitrogen atom maximize the enthalpy of formation and detonation velocity. The joining of pyrazole molecules has less effect on these parameters. It was seen that density and detonation pressure improved when both –NO2 or -NH2 functional groups were on the same side of the molecular structure. The structural reorientation gave rise to 3,4-dinitropyrazolo[3,4-c]pyrazole-1,6-diamine which exhibited optimal density and detonation performance compared to other molecules.

Keywords: LLM-119, fused rings, azole, structural isomers, detonation properties

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Authors: T. Rajamäki

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In clean room environment molecular contamination in very small concentrations can cause significant harm for the components and processes. This is commonly referred as airborne molecular contamination (AMC). There is a shortage of high sensitivity continuous measurement data for existence and behavior of several of these contaminants. Accordingly, in most cases correlation between concentration of harmful molecules and their effect on processes is not known. In addition, the formation and distribution of contaminating molecules are unclear. In this work sensitive optical techniques are applied in clean room facilities for investigation of concentrations, forming mechanisms and effects of contaminating molecules. Special emphasis is on reactive acid and base gases ammonia (NH3) and hydrogen fluoride (HF). They are the key chemicals in several operations taking place in clean room processes.

Keywords: AMC, clean room, concentration, reactive gas

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Authors: Saeb Farhan Al Ganideh

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We draw on insights from theories of group threat and identity to explore how soccer rivalries can decode the relationship between ethnic minorities and local societies. How ethnic minorities used soccer, in the Arab countries of the Middle East, to express their racial-ethnic heritage is the main question that this paper grapples with at its most general level. The rhetoric around soccer and minorities in the Middle East show that ethnic minorities’ soccer clubs have faced varying degrees of discrimination. The paper relies on an analysis of 4 ethnic minorities’ soccer clubs, namely, Circassians in Jordan, Kurds in Syria, Sahrawis in Morocco, and Amazighs in Algeria, focusing on previous and current performance of these clubs. Ethnic minorities’ soccer clubs were the pinnacle in the Middle East region a few decades ago. Nonetheless, these soccer clubs, currently, fighting for not only their place in their countries’ local competitions but also for their existence as soccer clubs. Minorities’ soccer clubs have been plagued with challenges related to the change in political and social contexts in these countries.

Keywords: minorities, rivalries, soccer, middle east

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Authors: Dorsa Bakhshandehgeyazdi

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This paper examines elective future of security in the Middle East trying to find a way that could take the district from a shaky past to a more secure future. Taking a gander at five situations about the eventual future of world legislative issues, in particular, globalization, fragmentation, conflict of civilizations, majority rule peace and the development of a security group, the paper contends that albeit every situation has its qualities (and in addition shortcomings), it is the situation that predicts the foundation of a security group that joins a more express thought for forming a more secure future for the Middle East.

Keywords: Middle East, Globalization, Fragmentation, Conflict of civilizations, Majority rule peace, Development of a security group

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Authors: Abigail Qian Zhou

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In today's China, the well-educated middle class, with stable jobs and above-average income, are the driving force behind its Internet society. Through the analysis of data from the 2015 Chinese General Social Survey and 50 interviewees, this study investigates the current situation of this group’s specific internet usage. The findings of this study demonstrate that daily life among the members of this socioeconomic group is closely tied to the Internet. For Chinese middle class, the Internet is used to socialize and entertain self and others. It is also used to search for and share information as well as to build their identities. The empirical results of this study will provide a reference, supported by factual data, for enterprises seeking to target the Chinese middle class through online marketing efforts.

Keywords: middle class, Internet use, network behaviour, online marketing, China

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Authors: Saeed Musaid H. Alzahrani

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The role of middle leaders, especially in primary schools, is a multi-faced role that has been subject to changes in nature over recent decades, with claims for more distributed leadership practices. This research examines the way 18 middle leaders in Saudi and English primary schools conceptualise their roles and responsibilities, and different factors influencing those roles and responsibilities. It begins from the premise that both the power of the role and the values of middle leaders are grounded in cultural and political bases, a belief held by the researcher as an 'insider' within the Saudi educational leadership context. The study consisted of a comparative analysis of the role and the responsibilities of middle leaders in Saudi primary schools and their equivalents in English primary schools. A purely qualitative methodological stance was adopted, using in-depth face-to-face semi-structured interviews, observations and document analysis. Middle leaders were asked to reflect deeply on their perceptions and understanding of their roles and explain what they thought influenced their daily practices and responsibilities. The findings suggest that the concept of middle leadership has been influenced by power imposed from above by political authority, via internal and external hierarchical structures, which shapes the nature of the role of the middle leaders and forces them to comply. Middle leaders seem to believe they have the power to make decisions and promote change, but these findings suggest that this is illusory. The power that keeps middle leaders performing is the power of their cultural and religious values. Those values are the resource to which they turn in their search for more energy when they lack support and are short of time taken. Middle leaders in Saudi, just like their equivalents in English schools must comply with the requirements of their role. However, Saudi middle leaders are given no leeway to make decisions or implement change, neither do they have the culture of collegiality that seems to give middle leaders in England more power over their resources and decisions. However, in neither educational setting have middle leaders been given the power to lead, so they remain managers rather than leaders. The findings of this research suggest that there are more similarities between the educational settings of Saudi and England than differences; and in the light of different factors identified in the study, suggest the establishment of a framework for middle leadership, in the hope of enhancing the way the role is practiced.

Keywords: middle leader, primary school, power, educational leadership, value, culture, model, Saudi Arabia, England

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Authors: Ismael Zamora, Elisabeth Ortega, Tatiana Radchenko, Guillem Plasencia

Abstract:

The structure elucidation based on Mass Spectra (MS) data of unknown substances is an unresolved problem that affects many different fields of application. The recent overview of software available for structure elucidation of small molecules has shown the demand for efficient computational tool that will be able to perform structure elucidation of unknown small molecules and peptides. We developed an algorithm for De-Novo fragment analysis based on MS data that proposes a set of scored and ranked structures that are compatible with the MS and MSMS spectra. Several different algorithms were developed depending on the initial set of fragments and the structure building processes. Also, in all cases, several scores for the final molecule ranking were computed. They were validated with small and middle databases (DB) with the eleven test set compounds. Similar results were obtained from any of the databases that contained the fragments of the expected compound. We presented an algorithm. Or De-Novo fragment analysis based on only mass spectrometry (MS) data only that proposed a set of scored/ranked structures that was validated on different types of databases and showed good results as proof of concept. Moreover, the solutions proposed by Mass Spectrometry were submitted to the prediction of NMR spectra in order to elucidate which of the proposed structures was compatible with the NMR spectra collected.

Keywords: De Novo, structure elucidation, mass spectrometry, NMR

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Authors: Maryam Zahmatkesh

Abstract:

Middle managers form a significant occupational category in organisations. They undertake a vital role, as they sit between the operational and strategic roles. Traditionally they were acting as diplomat administrators, and were only in power to meet the demands of professionals. Following the introduction of internal market, in line with the principles of New Public Management, middle managers have been considered as change agents. More recently, in the debates of middle managers, there is emphasis on entrepreneurialism and enacting strategic role. It was assumed that granting autonomy to the local organisations and the inception of semi-autonomous hospitals (Foundation Trusts in England and Board of Trustees in Iran) would give managers more autonomy to act proactively and innovatively. This thesis explores the hospital middle managers’ perception of and responses to public management reforms (in particular, hospital autonomy) in England and Iran. In order to meet the aims of the thesis, research was undertaken within the interpretative paradigm, in line with social constructivism. Data were collected from interviews with forty-five middle managers, observational fieldwork and documentary analysis across four teaching university hospitals in England and Iran. The findings show the different ways middle managers’ autonomy is constrained in the two countries. In England, middle managers have financial and human recourses, but their autonomy is constrained by government policy and targets. In Iran, middle managers are less constrained by government policy and targets, but they do not have financial and human resources to exercise autonomy. Unbalanced autonomy causes tension and frustration for middle managers. According to neo-institutional theory, organisations are deeply embedded within social, political, economic and normative settings that exert isomorphic and internal population-level pressures to conform to existing and established modes of operation. Health systems which are seeking to devolve autonomy to middle managers must appreciate the multidimensional nature of the autonomy, as well as the wider environment that organisations are embedded, if they are about to improve the performance of managers and their organisations.

Keywords: autonomy, healthcare organisations, middle managers, new public management

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Authors: Kevin Soubly, Kaysara Khatun

Abstract:

This study applies the existing Middle-Out Perspective (MOP) as a complementing analytical alternative to the customary dichotomous options of top-down vs. bottom-up strategies of international development and commons governance. It expands the framework by applying it to a new context of land management and environmental change, enabling fresh understandings of decision making around land use. Using a case study approach in Central Kalimantan, Indonesia among a village of indigenous Dayak, this study explores influences from both internal and external middle actors, utilizing qualitative empirical evidence and incorporating responses across 25 village households and 11 key stakeholders. Applying the factors of 'agency' and 'capacity' specific to the MOP, this study demonstrates middle actors’ unique capabilities and criticality to change due to their influence across various levels of decision-making. Study results indicate that middle actors play a large role, both passively and actively, both directly and indirectly, across various levels of decision-making, perception-shaping, and commons governance. In addition, the prominence of novel 'passive' middle actors, such as the internet, can provide communities themselves with a level of agency beyond that provided by other middle actors such as NGOs and palm oil industry entities – which often operate at the behest of the 'top' or out of self-interest. Further, the study posits that existing development and decision-making frameworks may misidentify the 'bottom' as the 'middle,' raising questions about traditional development and livelihood discourse, strategies, and support, from agricultural production to forest management. In conclusion, this study provides recommendations including that current policy preconceptions be reevaluated to engage middle actors in locally-adapted, integrative manners in order to improve governance and rural development efforts more broadly.

Keywords: environmental management, governance, Indonesia, land use, middle actors, middle-out perspective

Procedia PDF Downloads 114