Search results for: molecular strategy

Authors: Kartina Sury Kariman

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Brand-to-customer (B2C) engagement has been well established through the traditional platform such as direct sales, advertising, customer service center, customer hotline as well as brand usage experiences. Increasingly, interest to B2C has evolved to include customer-to-customer (C2C) interaction analysis aligned with the vast growth of web 2.0. Hence, discussion on C2C interaction and brand strategy have captured social media as it enables brands and C2C interaction to be connected in various ways, providing opportunities for marketers to shape their brand engagement strategy while reaching C2C as the targeted outcomes. The objective here is to provide a preliminary review of C2C interaction consisting the antecedents and consequences while highlighting areas of research interest within the context from marketers perspective and the business outcomes. This paper discusses how C2C interaction defines marketers’ brand and communication strategy and how social media trend shapes the strategy when promoting the awareness of life insurance industry and educating the target market.

Keywords: social media, brand engagement, customer interaction, customer engagement, brand strategy, life insurance

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Authors: Y. Megrous, A. Chouaih, F. Hamzaoui

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The crystal structure of 4-Methyl-7-(salicylideneamino)coumarin C17H13NO3has been determined using X-ray diffraction to establish the configuration and stereochemistry of the molecule. This crystal is characterized by its nolinear activity. The molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment in-crystal have been determined in order to understand the nature of inter-and intramolecular charge transfer. The study present the thermal motion and the structural analysis obtained from the least-square refinement on F2,this study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: electron charge density, net atomic charge, molecular dipole moment, X-ray diffraction

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Authors: I-Ling Chang, Jer-An Chen

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The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: energy minimization, fracture, graphene, molecular mechanics

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Authors: Jing Zhao, Yongqing Bai, Qiaofang Shi, Huaihao Zhang

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Advances in software technology enable computational chemistry to be commonly applied in various research fields, especially in pedagogy. Thus, in order to expand and improve experimental instructions of computational chemistry for undergraduates, we designed an introductory experiment—research on acrylamide molecular structure and physicochemical properties. Initially, students construct molecular models of acrylamide and polyacrylamide in Gaussian and Materials Studio software respectively. Then, the infrared spectral data, atomic charge and molecular orbitals of acrylamide as well as solvation effect of polyacrylamide are calculated to predict their physicochemical performance. At last, rheological experiments are used to validate these predictions. Through the combination of molecular simulation (performed on Gaussian, Materials Studio) with experimental verification (rheology experiment), learners have deeply comprehended the chemical nature of acrylamide and polyacrylamide, achieving good learning outcomes.

Keywords: upper-division undergraduate, computer-based learning, laboratory instruction, molecular modeling

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Authors: Sakina Fatima, Joseph-Patrick W. E. Clarke, Patricia A. Thibault, Subha Kalyaanamoorthy, Michael Levin, Aravindhan Ganesan

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Heteronuclear ribonucleoprotein (hnRNPA1 or A1) is associated with the pathology of different diseases, including neurological disorders and cancers. In particular, the aggregation and dysfunction of A1 have been identified as a critical driver for neurodegeneration (NDG) in Multiple Sclerosis (MS). Structurally, A1 includes a low-complexity domain (LCD) and two RNA-recognition motifs (RRMs), and their interdomain coordination may play a crucial role in A1 aggregation. Previous studies propose that RNA-inhibitors or nucleoside analogs that bind to RRMs can potentially prevent A1 self-association. Therefore, molecular-level understanding of the structures, dynamics, and nucleotide interactions with A1 RRMs can be useful for developing therapeutics for NDG in MS. In this work, a combination of computational modelling and biochemical experiments were employed to analyze a set of RNA-A1 RRM complexes. Initially, the atomistic models of RNA-RRM complexes were constructed by modifying known crystal structures (e.g., PDBs: 4YOE and 5MPG), and through molecular docking calculations. The complexes were optimized using molecular dynamics simulations (200-400 ns), and their binding free energies were computed. The binding affinities of the selected complexes were validated using a thermal shift assay. Further, the most important molecular interactions that contributed to the overall stability of the RNA-A1 RRM complexes were deduced. The results highlight that adenine and guanine are the most suitable nucleotides for high-affinity binding with A1. These insights will be useful in the rational design of nucleotide-analogs for targeting A1 RRMs.

Keywords: hnRNPA1, molecular docking, molecular dynamics, RNA-binding proteins

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Authors: Phatthanan Chaiyabut

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This research paper investigates whether the development of environmentally friendly practices by luxury hotel resorts can be used as a strategy for gaining competitive advantage through differentiation, and suggests ways to do it. The focus is on luxury hotel resorts in Samut Songkram Province, Thailand. A questionnaire was utilized as a tool to collect data. Statistics utilized in this research included frequency, percentage, mean, standard deviation, and multiple regression analysis. Findings indicate that environmentally friendly development of hotel resorts in Samut Songkram Province has a very limited use as a corporate strategy. Only two luxury hotel resorts had it incorporated in their strategy, it is not much used in marketing indicating environmental issues are not seen as important. This was confirmed through the interviews with the managers that it is not seen as important issue to promote.

Keywords: competitive advantage, competitive strategy, Samut Songkram Province, hotel and resort

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Authors: Salem El-Tohami Ashoor

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Here we show that the reduction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, this was optimization by using density functional theory (DFT) and then was comparing with experimental data, also other possibility of Cp interacted with ion metal were tested like η1 ,η2 ,η3 and η4 under optimization system. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP ( Becke)( Lee–Yang–Parr ) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of chromium cyclopentadienyl. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium(III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Nyumbaiza Tambwe

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The purpose of this paper is to demonstrate that hybrid urban agriculture as the most practiced type of urban agriculture in the majority of cities in sub-Saharan Africa can be taken as an alternative strategy in fighting food insecurity. The practice not only provides food, generates income and fights against unemployment; it constitutes a true back-up for households during crisis linked to the nature of capitalism system. African cities are mostly characterized by rapid population growth, rampant poverty, and high level of unemployment and food insecurity. Those factors and many others are at the origin of the emergence of urban agriculture in many African cities. Based particularly on results of research undertaken in the Democratic Republic of Congo (DRC), but also in comparison with those realized in other parts of the African continent, the paper is a case study. Therefore, the paper firstly describes the situation of food in Africa, secondly, presents hybrid urban agriculture as a household strategy in fighting food insecurity and finally shows possibilities and limits of this practice.

Keywords: alternative strategy, food security, household strategy, hybrid urban agriculture

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Authors: Hotlan Siagian, Hatane Semuel, Wilma Laura Sahetapy

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This study aims at examining the effect of market orientation on marketing performance through product adaptation strategy. The population of the research is domestic leather craft companies located in five regions, the center of the leather craft industry in Indonesia, i.e., Central Java, East Java, South Sulawesi, Bali, and West Kalimantan. The respondent consists of a manager level from each company. Data collection used a questionnaire designed with five-item Likert scale. Collected data were analyzed using structural equation modeling (SEM) technique with SmartPLS software version 3.0 to examine the hypotheses. The result of the study shows that all hypotheses are supported. Market orientation affects marketing performance. Market orientation affects product adaptation strategy. Product adaptation strategy influences the marketing performance. The research also has revealed the main finding that product adaptation strategy contributes to a mediating role in the market orientation strategy and marketing performance relationship. The leather craft companies in Indonesia, therefore, may refer to this result in improving their marketing performance.

Keywords: leather craft industry, market orientation, marketing performance, product adaptation strategy

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Authors: Tahira Hussain, Ilhom Rahamkulov, Muhammad Aasim, Ugur Pirlak, Emre Aksoy, Mehmet Emin Caliskan, Allah Bakhsh

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RNA interference (RNAi) has proved its usefulness in functional genomic research on insects recently and is considered potential strategy in crop improvement for the control of insect pests. The different insect pests incur significant losses to potato yield worldwide, Colorado Potato Beetle (CPB) being most notorious one. The present study focuses to knock down highly specific 20-hydroxyecdysone hormone-receptor complex interaction by using RNAi approach to silence Ecdysone receptor (EcR) gene of CPB in transgenic potato plants expressing dsRNA of EcR gene. The partial cDNA of Ecdysone receptor gene of CPB was amplified using specific primers in sense and anti-sense orientation and cloned in pRNAi-GG vector flanked by an intronic sequence (pdk). Leaf and internodal explants of Lady Olympia, Agria and Granola cultivars of potato were infected with Agrobacterium strain LBA4404 harboring plasmid pRNAi-CPB, pRNAi-GFP (used as control). Neomycin phosphotransferase (nptII) gene was used as a plant selectable marker at a concentration of 100 mg L⁻¹. The primary transformants obtained have shown proper integration of T-DNA in plant genome by standard molecular analysis like polymerase chain reaction (PCR), real-time PCR, Sothern blot. The transgenic plants developed out of these cultivars are being evaluated for their efficacy against larvae as well adults of CPB. The transgenic lines are expected to inhibit expression of EcR protein gene, hindering their molting process, hence leading to increased potato yield.

Keywords: plant mediated RNAi, molecular strategy, ecdysone receptor, insect metamorphosis

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Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Sinisa Markov, Aleksandar Okljesa, Andrea Nikolic, Marija Sakac, Katarina Penov Gasi

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This study considered the microbiological activity determination and molecular docking study for selected steroid derivatives of biomedical importance. Minimal inhibitory concentration (MIC) was determined for steroid derivatives against Staphylococcus aureus using macrodilution method. Some of the investigated steroid derivatives express bacteriostatic effect against Staphylococcus aureus. Molecular docking approaches are the most widely used techniques for predicting the binding mode of a ligand. Molecular docking study was done for steroid derivatives for androgen receptor negative prostate cancer cell line (PC-3) toward Human Cytochrome P450 CYP17A1. The molecules that had the smallest experimental IC50 values confirmed their ability to dock into active place using suitable molecular docking procedure. The binding disposition of those molecules was thoroughly investigated. Microbiological analysis and molecular docking study were conducted with aim to additionally characterize selected steroid derivatives for future investigation regarding their biological activity and to estimate the binding-affinities of investigated derivatives. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation and Science and Technology).

Keywords: binding affinity, minimal inhibitory concentration, molecular docking, pc-3 cell line, staphylococcus aureus, steroids

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Authors: Fatin Khairani Khairul 'Azam

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Reading comprehension requires the formation of an articulate mental representation of the information in a text. It involves three interdepended elements—the reader, the text, and the activity, all situated into an extensive sociocultural context. Incorporating metacognitive think-aloud strategy into teaching reading comprehension would improve learners’ reading comprehension skills as it helps to monitor their thinking as they read. Furthermore, by integrating Digital Educational Learning Initiative Malaysia (DELIMa) platform in teaching reading comprehension, it can make the process interactive and fun. A quasi-experimental one-group pre-test post-test design was used to identify the effectiveness of using metacognitive think-aloud strategy via DELIMa platform in improving pupils’ reading comprehension performance and their perceptions towards reading comprehension. The participants of the study comprised 82 of form 1 pupils from a secondary school in Pasir Gudang, Johor, Malaysia. All participants were required to sit for pre-and post-tests to track their reading comprehension performance and perceptions. The findings revealed that incorporating metacognitive think-aloud strategy is an effective strategy in teaching reading comprehension as the performance of pupils in reading comprehension and their perceptions towards reading comprehension were improved during the post tests. It is hoped that the findings of the study would be useful to the teachers incorporating the same strategy in teaching to improve pupils' reading skills. It is suggested that future study should involve the motivation factor of the participants on incorporating think-aloud strategy into teaching reading comprehension as well.

Keywords: DELIMa Platform, ESL Learners, Metacognitive Strategy, Pupils' Perceptions, Reading Comprehension, Think-Aloud Strategy

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Authors: Maria Hornell, Marcus Ohman

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Nature, and the society it is a part of, is under constant change. The landscape, climate and game populations vary over time, as well as society's priorities and the way it uses the land where wildlife may proliferate. Sweden currently has historically large wildlife populations which are a resource for the benefit and joy of many people. Wildlife may also be seen as a problem as it may cause damage in contradiction to other human interests. The Swedish Environmental Protection Agency introduces a new long-term strategy for national wildlife management. The strategy envisions a wildlife management in balance. It focuses on wildlife values in a broad sense including outdoor recreation and tourism as well as conservation of biodiversity. It is fundamental that these values should be open and accessible for the major part of the population. For that to be possible new ways to manage, mitigate and prevent damages and other problems that wildlife causes need to be developed. The strategy describes a roadmap for the development and strengthening of Sweden's wildlife management until 2020. It aims at being applicable for those authorities and stakeholders with interest in wildlife management being a guide for their own strategies, goals, and activities.

Keywords: wildlife management, strategy, Sweden, SEPA

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Authors: Kanyapat U. Tapao

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The purpose of this study is to analyze the operation strategy strategies and public relations trend for public relations strategies development in public television station in Thailand. This study is a qualitative approach by indent interview from the 6 key informants that are managers of Voice TV and Thairath TV Channel. The results showed that both TV stations have to do research before making a release on the operation strategy policy such as a slogan, segmentation, integrated marketing communication and PR activity and also in term of Public Relations trend are including online media, online content and online training before opening the station and start promoting. By the way, we found the PR strategy for both TV station should be including application on mobile, online content, CRM activity, online banner, special event, and brand ambassador in order to bring a very reliable way.

Keywords: online banner, operation strategy, public relations trend, public relations strategies development

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Authors: Imam Uddin, Imtiaz Ahmed Memon

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This paper analyzes the ideological contextuality of market oriented strategy language used by Industry leaders to envision the future of Islamic financial Institutions (IFIs) in the light of Wittgenstein language-games and Foucault’s power-discourse framework. The analysis infers that the explicit market orientation of strategy language and modern knowledge of finance now defines various concepts related of Islamic finance, let alone Islamic finance theory itself. Theorizing and practicing Islamic finance therefore under the dominant influence of modern strategy discourse and modern knowledge of finance has significant implications for developing an ethical and spiritual orientation of Islamic banks. The concerned academia and scholarship therefore need to review such trends and work around the possible degradation to the public image of IFIs and resulting disappointments of religiously inspired customers.

Keywords: Islamic finance discourse, strategy discourse, language games, strategic intent, productive misunderstanding

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Authors: Young Sik Kim, Tae Kwon Ha

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This article considers the problems of economic growth and Russian energy strategy. Also in this paper, the issues related to the economic growth prospects of Russian were discussed. Russian energy strategy without standing Russia`s stature in global energy markets, at the current production and extraction rates, will not be able to sustain its own production as well as fulfil its energy strategy. Indeed, Russia’s energy sector suffers from a chronic lack of investments which are necessary to modernize its energy supply system. In recent years, especially since the international financial crisis, Russia-EU energy cooperation has made substantive progress. Recently the break-through progress has been made, resulting mainly from long-term contributing factors between the countries and recent international economic and political situation changes. Analytical material presented in the article is intended for a more detailed or substantive analysis related to foreign economic relations of the countries and Russia as well.

Keywords: Russia, energy strategy, economic growth, cooperation

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Authors: Jayanthi Sivaraman

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Claudins are the important components of the tight junctions that play a key role in paracellular permeability. Among various members of Claudin family, Claudin 4 (CLDN4) is found to be overexpressed in ovarian, pancreatic carcinomas and other epithelial malignancies. Therefore, in this study, an attempt has been made to identify potent inhibitors for CLDN4 from the ZINC database using virtual screening, molecular docking and molecular dynamics simulations. A well refined molecular model of CLDN4 was built using Prime of Schrodinger v10.2(Template- PDB ID: 4P79). Approximately, 6 million compounds from ZINC database are subjected to high-throughput virtual screening (HTVS) against the active site of CLDN4. Molecular docking using GLIDE predicted ARG31, ASN142, ASP146 and ARG158 as critically important residues. Furthermore, three compounds from ZINC database (ZINC96331839, ZINC36533519 and ZINC75819394) showed highly promising ADME properties and binding affinity with stable conformation. The therapeutic efficiency of these lead compounds is evaluated and confirmed by in-vitro and in-vivo studies which leads to the development of novel anti-cancer drugs.

Keywords: ADME property, inhibitors, molecular docking, virtual screening

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Authors: Amit Saraswat, Ruchi Tewari

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Purpose: The research paper aims at understanding the alignment of business and IT in the Indian context and the business value attached to such an alignment. Methodology: The study is conducted in two stages. Stage one: Bibliographic research was conducted to evolve the parameters for defining alignment. Stage two: Evolving a model for strategic alignment to conduct an empirical study. The model is defined in terms of four fundamental domains of strategic management choice – business strategy, information strategy, organizational structure, and information technology structure. A survey through a questionnaire was conducted across organizations from 4 different industries and Structure Equation Modelling (SEM) technique is used for validating the model. Findings: In the Indian scenario all the subscales of alignment could not be validated. It could be validated that organizational strategy impacts information strategy and information technology structure. Research Limitations: The study is limited to the Indian context. Business IT alignment may be culture dependent so further research is required to validate the model in other cultures. Originality/Value: In the western world several models of alignment of business strategy and information systems is available but they do not measure the extent of alignment which the current study in the Indian context. Findings of the study can be used by managers in strategizing and understanding their business and information systems needs holistically and cohesively leading to efficient use of resources and output.

Keywords: business strategy, information technology (IT), business IT alignment, SEM

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Authors: Guohua Cao, Xu Dong

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X-ray Fluorescence Molecular Imaging (XFMI) holds great promise as a low-cost molecular imaging modality for biomedical applications with high chemical sensitivity. However, for in vivo biomedical applications, a key technical bottleneck is the relatively low chemical sensitivity of XFMI, especially at a reasonably low radiation dose. In laboratory x-ray source based XFMI, one of the main factors that limits the chemical sensitivity of XFMI is the scattered x-rays. We will present our latest findings on improving the chemical sensitivity of XFMI using excitation beam spectrum optimization. XFMI imaging experiments on two mouse-sized phantoms were conducted at three different excitation beam spectra. Our results show that the minimum detectable concentration (MDC) of iodine can be readily increased by five times via excitation spectrum optimization. Findings from this investigation could find use for in vivo pre-clinical small-animal XFMI in the future.

Keywords: molecular imaging, X-ray fluorescence, chemical sensitivity, X-ray scattering

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Authors: Begüm Terzi, Özlem Ateş Sönmezoğlu, Ahmet Yildirim

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Drought is the most important factor that limiting the production and productivity of wheat in the world. The yield of wheat, which is one of the most important crop in the world, reduced depend on drought. Researches to minimize effects of drought are one of the most important about breeding of drought resistant varieties. In recent years, benefiting from the drought resistance wild species and rapid advances in molecular biology studies, researches about drought have been accelerated and number of studies were made on molecular plant breeding which included the molecular mechanisms related to drought resistance. The aim of the present study was characterization of some bread wheat lines for drought tolerance which commonly cultivated in different location of Turkey. In this study, registered 9 bread wheat varieties which on the physiological tests about drought tolerance and 10 bread wheat line has been developed by Transitional Zone Agricultural Research Institute were used. SSR, STS, RAPD and SNP markers that associated with drought tolerance were used. The polymorphisms of the markers were determined by screening of two control varieties. For these purpose 40 molecular markers were used and 12 markers of them were polymorphic among the drought tolerance and the drought sensitive varieties. Control varieties were screened using polymorphic markers. All the DNAs on the genotypes will be searched for the presence of QTLs mapped to different chromosomes. Result of the research, the studied genotypes will be grouped according to drought tolerance and will be detected drought tolerance varieties by molecular markers. In addition, the results will be compared also with physiological tests. The drought tolerant wheat genotypes may be used in breeding studies related to drought stress.

Keywords: bread wheat, drought, molecular marker, Triticum aestivum

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Authors: Asli Faiza, Khamouli Saida

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With the development of computer tools over the past 20 years. Molecular modeling and, more precisely, molecular docking has very quickly entered field of pharmaceutical research. EGFR enzyme involved in cancer disease.Our work consists of studying the inhibition of EGFR (1M17) with deferent inhibitors derived from quinazoline and quinoline by molecular docking. The values of ligands L148 and L177 are the best ligands for inhibit the activity of 1M17 since it forms a stable complex with this enzyme by better binding to the active site. The results obtained show that the ligands L148 and L177 give weak interactions with the active site residues EGFR (1M17), which stabilize the complexes formed of this ligands, which gives a better binding at the level of the active site, and an RMSD of L148 [1,9563 Å] and of L177 [ 1,2483 Å]. [1, 9563, 1.2483] Å

Keywords: docking, EGFR, quinazoline, quinoliène, MOE

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Authors: Mohamad Mohsen Yavarizadeh

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Polystyrene (PS) and related homopolymers are brittle materials that typically fail in tensile tests at very low strains. These polymers can be toughened by the addition of rubbery particles which initiate a large number of crazes that produce substantial plastic strain at relatively low stresses. Considerable energy is dissipated in the formation of these crazes, producing a relatively tough material that shows an impact toughness of more than 5 times of pure PS. While cross linking of rubbery phase is necessary in aforementioned mechanism of toughening, another mechanism of toughening was also introduced in which low molecular weight liquid rubbers can also toughen PS when dispersed in the form of small pools in the glassy matrix without any cross linking. However, this new mechanism which is based on local plasticization, fails to act properly at high strain rate deformations, i.e. impact tests. In this work, the idea of combination of these two mechanisms was tried. To do so, Polybutadiene rubbers (PB) with bimodal distribution of molecular weight were prepared in which, comparable fractions of very high and very low molecular weight rubbers were mixed. Incorporation of these materials in PS matrix in a reactive process resulted in more significant increases in toughness of PS. In other words, although low molecular weight PB is ineffective in high strain rate impact test by itself, it showed a significant synergistic effect when combined with high molecular weight PB. Surprisingly, incorporation of just 10% of low molecular weight PB doubled the impact toughness of regular high impact PS (HIPS). It was observed that most of rubbery particles could initiate crazes. The effectiveness of low molecular weight PB in impact test was attributed to low strain rate deformation of each individual craze as a result of producing a large number of crazes in this material. In other words, high molecular weight PB chains make it possible to have an appropriate dispersion of rubbery phase in order to create a large number of crazes in the PS matrix and consequently decrease the velocity of each craze. Low molecular weight PB, in turn, would have enough time to locally plasticize craze fibrils and enhance the energy dissipation.

Keywords: molecular weight distribution, polystyrene, toughness, homopolymer

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Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

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This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

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Authors: Iman Ali Ahmed Al-Rashed

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This paper directs attention to the limitations of the teacher-centered strategy in teaching. The aim of this study is to draw more educational attention to learner-centered strategy in order to shift the emphasis from the traditional concept of teaching to a new concept in teaching. To begin bridging the traditional concept of teaching and the new concept, the study will explore the new concept of teaching to support teaching in Arab World generally and in Iraq specifically. A qualitative case study orientation was used to collect data in the form of classroom observations, interviews and field notes. The teaching practices used by three university instructors are investigated and according to the findings, some explanations and recommendations are made.

Keywords: case study, learner-centered strategy, qualitative study, teacher-centered strategy, traditional teaching

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Authors: Ashkan Forootan, Reza Rashedi

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Polyethylene has wide usage areas such as blow molding, pipe, film, cable insulation. However, regardless to its growing applications, it has some constraints such as the limited 70C operating temperature. Polyethylene thermo setting procedure whose molecules are knotted and 3D-molecular-network formed , is developed to conquer the above problem and to raise the applicable temperature of the polymer. This paper reports the cross-linking for two different molecular weight grades of LLDPE by adding 0.5, 1, and 2% of DCP (Dicumyl Peroxide). DCP was chosen for its prevalence among various cross-linking agents. Structural parameters such as molecular weight, melt flow index, comonomer, number of branches,etc. were obtained through the use of relative tests as Gel Permeation Chromatography and Fourier Transform Infra Red spectrometer. After calculating the percentage of gel content, properties of the pure and cross-linked samples were compared by thermal and mechanical analysis with DMTA and FTIR and the effects of cross-linking like viscous and elastic modulus were discussed by using various structural paprameters such as MFI, molecular weight, short chain branches, etc. Studies showed that cross-linked polymer, unlike the pure one, had a solid state with thermal mechanical properties in the range of 110 to 120C and this helped overcome the problem of using polyethylene in temperatures near the melting point.

Keywords: LLDPE, cross-link, structural parameters, DCP, DMTA, GPC

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Authors: Naufal Ahmad Rijalul Alam

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This article presents a quality of education for the poor people in Indonesia and the offering of strategy to be done. It also investigates the influence of Islamic Education which stands behind the religious values in developing effort of government to respond the problem with using humanities approaches in medium society. The offering strategy resulted in four agenda: 1) building a shared commitment, 2) encouraging the improvement of the quality of public and private schools, 3) encouraging the use of 'the indicator of disaffection' for gifted children, and 4) encouraging the enlargement of vocational training centers and polytechnics. The conclusion is that the quality of education can be increased with these four agenda, although they are not too easy because it deals with other factors such as the economy, politics, and culture which is happening in the country.

Keywords: quality education, poor people, strategy of Islamic education, medium community

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Authors: Strahinja Z. Kovačević, Lidija R. Jevrić, Sanja O. Podunavac Kuzmanović

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The relationship between antibacterial activity of eighteen different substituted benzimidazole derivatives and their molecular characteristics was studied using chemometric QSAR (Quantitative Structure–Activity Relationships) approach. QSAR analysis has been carried out on inhibitory activity towards Staphylococcus aureus, by using molecular descriptors, as well as minimal inhibitory activity (MIC). Molecular descriptors were calculated from the optimized structures. Principal component analysis (PCA) followed by hierarchical cluster analysis (HCA) and multiple linear regression (MLR) was performed in order to select molecular descriptors that best describe the antibacterial behavior of the compounds investigated, and to determine the similarities between molecules. The HCA grouped the molecules in separated clusters which have the similar inhibitory activity. PCA showed very similar classification of molecules as the HCA, and displayed which descriptors contribute to that classification. MLR equations, that represent MIC as a function of the in silico molecular descriptors were established. The statistical significance of the estimated models was confirmed by standard statistical measures and cross-validation parameters (SD = 0.0816, F = 46.27, R = 0.9791, R2CV = 0.8266, R2adj = 0.9379, PRESS = 0.1116). These parameters indicate the possibility of application of the established chemometric models in prediction of the antibacterial behaviour of studied derivatives and structurally very similar compounds.

Keywords: antibacterial, benzimidazole, molecular descriptors, QSAR

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Authors: Ben G. Weber, Michael Mateas

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We present a case-based reasoning technique for selecting build orders in a real-time strategy game. The case retrieval process generalizes features of the game state and selects cases using domain-specific recall methods, which perform exact matching on a subset of the case features. We demonstrate the performance of the technique by implementing it as a component of the integrated agent framework of McCoy and Mateas. Our results demonstrate that the technique outperforms nearest-neighbor retrieval when imperfect information is enforced in a real-time strategy game.

Keywords: case based reasoning, real time strategy systems, requirements elicitation, requirement analyst, artificial intelligence

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Authors: Liqiang Chen

Abstract:

This study investigates the effects of political connections on the association between firms’ business strategy and their tax aggressiveness in an emerging economy such as China. By studying all public Chinese firms in the period from 2011 to 2017, we find that firms adopting innovative business strategy are more tax aggressive overall, but innovative firms with political connections are less tax aggressive compared to those without political connections. Moreover, we document several channels through which political connections affect the association between innovative business strategy and tax aggressiveness. In particular, we show that the mitigation effect of political connections on tax aggressiveness is stronger for innovative firms located in areas with a lower marketization index and for innovative firms with a lower leverage level or with less earnings management. Our results are robust to an instrumental variable approach to account for possible endogenous bias. Our study contributes to the understanding of firms’ tax behaviors in an emerging economy setting and suggests that there are costs associated with political connections, such as foregone tax saving opportunities, which are understudied in the prior literature.

Keywords: tax aggressiveness, business strategy, political connections, emerging economy

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Authors: Dejan Metodijeski, Elizabeta Mitreva, Nako Taskov, Oliver Filiposki

Abstract:

Tourism development strategies are an important link in the tourism policy that is used to make its management better and easier. A public-public partnership (PUP) is a partnership between two or more public authorities or between a public authority and any non-profit organization with the goal of providing services and facilities or transferring technical skills. The paper presents this kind of partnership between two public authorities in Macedonia, the Municipality of Gazi Baba on one hand, and the University of Goce Delcev on the other. The main idea of this partnership is the development of a tourism strategy for the Municipality of Gazi Baba by the University on one side, and on the other, the construction of a mini park in the court of the University by the Municipality. This paper presents the causes and analyzes the procedures relating to this partnership and the methodology of the tourism development strategy. It contains a relevant literature review related to PUPs and tourism development strategy. The results and benefits of this partnership are presented with figures.

Keywords: public-public partnership, tourism development strategy, municipality of Gazi Baba, Macedonia

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