Search results for: molecular diversity

Authors: Bakhtishod Matmuratov, Sakhiba Madraximova, Rakhmat Esanov, Alimjan Matchanov

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Studies have been performed to obtain complexes of glycyrrhizic acid and kinetins in a 2:1 ratio. The complex of glycyrrhizic acid and kinetins in a 2:1 ratio was considered evidence of the formation of a molecular complex by determining the molecular masses using chromato-mass spectroscopy and analyzing the IR spectra.

Keywords: monoammonium salt of glycyrrhizic acid, glycyrrhizic acid, supramolecular complex, isomolar series, IR spectroscopy

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Authors: M. Shahina, K. Fakruddin, C. M. Subhan, S. Rangappa

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In this work, two mixtures with equal concentrations of 1) 4ꞌ-(6-(4-(pentylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(hexyloxy) benzylidene) amino) phenyl 4-butoxy benzoate and 2) 4ꞌ - (6-(4-(hexylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(octyloxy) benzylidene) amino) phenyl 4-butoxy benzoate, have been prepared. The transition temperature and optical texture are observed by using thermal microscopy. Density and birefringence studies are carried out on the above liquid crystalline mixtures. Using density and refractive indices data, the molecular polarizabilities are evaluated by using well-known Vuks and Neugebauer models. The molecular polarizability is also evaluated theoretically by Lippincott δ function model. The results reveal that the polarizability values are same in both experimental and theoretical methods.

Keywords: liquid crystals, optical textures, transition temperature, birefringence, polarizability

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Authors: Laura M. Espinoza, Karen A. Hernández, Diana B. Ledezma

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Currently, in Chile, migratory movements are generated, where the country receives constantly people from Latin America such as Colombia, Peru, Venezuela, Haiti, among others. This phenomenon has reached the schools of Chile, where immigrant children and adolescents are educated in a context of cultural diversity. However, education professionals face this recent phenomenon without prior preparation to carry out their pedagogical practices in the classroom. On the other hand, research on how to understand and guide the processes of cultural diversity especially within the school is even scarce and recent in Latin America and specifically in Chile. The general purpose of the study is to analyze the relationships between teaching efforts towards multiculturalism and inclusive pedagogical practices in the schools of the city of La Serena and Coquimbo, in Chile. The study refers to a quantitative approach, with a correlational design. The selection of the participants was not intentional probabilistic. It comprises 88 teachers of preschool, primary, secondary and special education, who work in two schools with similar characteristics. For the collection of information on the independent variable, the attitude scale towards Immigration and the attitude scale towards Multiculturalism in the school are applied. To obtain information on the independent variable, the guide for the evaluation of inclusive practices in the classroom is applied. Both instruments have statistical validation. A Spearman correlation analysis was made to achieve the objective of the study. Among the main findings, we will find the relationships between the positive perceptions of multiculturalism at school and inclusive practices such as the physical conditions of the classroom, planning, methodology, use of time and evaluation. These findings are relevant to the teaching and learning processes of students in Chilean classrooms and contribute to literature for the understanding of educational processes in contexts of cultural diversity.

Keywords: cultural diversity, immigration, inclusive pedagogical practices, multiculturalism

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Authors: Myoung-Jin Kim, Yeong-Seop Ahn, Hyun-Jee Yang, Hyoung-Kyu Song

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This paper proposes the new cooperative communication scheme for the wireless communication system. When the receiver is located in the edge of coverage, the signal from the transmitter is distorted by the inter-cell interference (ICI) and power reduction by distance. In order to improve communication performance, the proposed scheme adds the relay. By using the relay, the receiver receives the signal from the transmitter and relay at the same time. Therefore, the new cooperative communication scheme obtains diversity gain and is improved by the relay.

Keywords: cooperative communication, diversity gain, OFDM, MIMO

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Authors: Maryam Beiranvand, Sajad Yaghoubi

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Background: Some microbes can colonize plants’ inner tissues without causing obvious damage and can even produce useful bioactive substances. In the present study, the diversity of the endophytic bacteria associated with medicinal plants from Iran was investigated by culturing techniques, molecular gene identification, as well as measuring them for antibacterial activity. Results: In the spring season from 2013 to 2014, 35 herb pharmacology samples were collected, sterilized, meshed, and then cultured on selective media culture. A total of 199 endophytic bacteria were successfully isolated from 35 tissue cultures of medical plants, and sixty-seven out of 199 bacterial isolates were subjected to identification by the 16S rRNA gene sequence analysis method. Based on the sequence similarity gene and phylogenetic analyses, these isolates were grouped into five classes, fourteen orders, seventeen families, twenty-one genera, and forty strains. The most abundant group of endophytic bacteria was actinobacterial, consisting of thirty-two (47%) out of 67 bacterial isolates. Ten (22.3%) out of 67 bacterial isolates remained unidentified and classified at the genus level. The signature of the 16S rRNA gene formed a distinct line in a phylogenetic tree showing that they might be new species of bacteria. One (5.2%) out of 67 bacterial isolates was still not well categorized. Forty-two out of 67 strains were candidates for antimicrobial activity tests. Nineteen (45%) out of 42 strains showed antimicrobial activity multidrug-resistance (MDR); thirteen (68%) out of 19 strains were allocated to classes actinobacteria. Four (21%) out of 19 strains belonged to the Bacillaceae family, one (5.2%) out of 19 strains was the Paenibacillaceae family, and one (5.2%) out of 19 strains belonged to the Pseudomonadaceae family. The other twenty-three strains did not show inhibitory activities. Conclusions: Our research showed a high-level phylogenetic diversity and the intoxicating antibiotic activity of endophytic bacteria in the herb pharmacology of Iran.

Keywords: medical plant, endophytic bacteria, antimicrobial activity, whole genome sequencing analysis

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Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

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A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

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Authors: Jung-In Baik, Seung-Jun Yu, Young-Min Ko, Hyoung-Kyu Song

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This paper proposes an efficient relaying algorithm to obtain diversity for improving the reliability of a signal. The algorithm achieves time or space diversity gain by multiple versions of the same signal through two routes. Relays are separated between a source and destination. The routes between the source and destination are set adaptive in order to deal with different channels and noises. The routes consist of one or more relays and the source transmits its signal to the destination through the routes. The signals from the relays are combined and detected at the destination. The proposed algorithm provides a better performance than the conventional algorithms in bit error rate (BER).

Keywords: multi-hop, OFDM, relay, relaying selection

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Authors: Sumit Sharma, Rakesh Chandra, Pramod Kumar, Navin Kumar

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Molecular dynamics (MD) simulation has been used to study the effect of carbon nanofiber (CNF) volume fraction (Vf) and aspect ratio (l/d) on mechanical properties of CNF reinforced polypropylene (PP) composites. Materials Studio 5.5 has been used as a tool for finding the modulus and damping in composites. CNF composition in PP was varied by volume from 0 to 16%. Aspect ratio of CNF was varied from l/d=5 to l/d=100. To the best of the knowledge of the authors, till date there is no study, either experimental or analytical, which predict damping for CNF-PP composites at the nanoscale. Hence, this will be a valuable addition in the area of nanocomposites. Results show that with only 2% addition by volume of CNF in PP, E11 increases 748%. Increase in E22 is very less in comparison to the increase in E11. With increase in CNF aspect ratio (l/d) till l/d=60, the longitudinal loss factor (η11) decreases rapidly. Results of this study have been compared with those available in literature.

Keywords: carbon nanofiber, elasticity, mechanical properties, molecular dynamics

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Authors: Elise Machline

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In the late 1980’s, sustainable urban development emerged in Europe. Sustainable neighborhoods are one attempt to implement sustainable urban energy planning in the city. So, for twenty years, projects of sustainable neighborhoods (or ‘eco-neighborhoods’) have emerged in Europe. Debates about sustainability no longer restrict it to environmental concerns (to limit greenhouse gas emissions), but rather extend to the economic and social dimensions. A growing number of empirical studies demonstrate that sustainable urbanism yield rental/sale premia, as well as higher occupancy rates and thus higher asset values. For example, European eco neighborhood projects usually focus on the middle to upper classes, given the costs involved in renting or buying the dwellings built in such projects. As a result sustainable residential buildings are not affordable and their construction tends to have a gentrifying effect. An increasing number of countries are institutionalizing green strategies for affordable housing. In France, the sustainable neighborhoods ‘ecoquartier’ must meet environmental performance criteria, have a potential for economic development and, provide social and functional diversity. The issue of social diversity trough the provision of affordable housing has emerged as a dimension of public housing policies. Thus, the ecoquartier residential buildings must be both energy efficient and affordable. Through the Parisian example our study considers how the concept of social diversity and other elements of sustainability are illustrated in the ecoquartiers and whether the authorities have been able to avoid gentrification when implementing a sustainable urban policy.

Keywords: sustainable neighborhoods, social diversity, social housing policies, green buildings

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Authors: Alya Harichane, Abderraouf Achour, Abdelbaki Benmounah

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The main difficulty encountered in the formulation of high-performance concrete (HPC) consists in choosing the most efficient cement-superplasticizer pair allowing to obtain maximum water reduction, good workability of the concrete in the fresh state, and very good mechanical resistance in the hardened state. The aim of this work is to test the efficiency of three polycarboxylate ether-based superplasticizers (PCE) marketed in Algeria with CEMI 52.5 R cement and to study the effect of chemical structure of PCE on zeta potential, rheological and mechanical properties of cement pastes. The property of the polymers in cement was tested by a Malvern Zetasizer 2000 apparatus and VT 550 viscometer. Results showed that the zeta potential and its rheological properties are related to the molecular weight and the density carboxylic of PCE. The PCE with a moderate molecular weight and the highest carboxylic groups had the best dispersion (high value of zeta potential) and lowest viscosity. The effect of the chemical structure of PCEs on mechanical properties is evaluated by the formulation of cement mortar with these PCEs. The result shows that there is a correlation between the zeta potential of polymer and the compressive strength of cement paste.

Keywords: molecular weight, polycarboxylate-ether superplasticizer, rheology, zeta potential

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Authors: Chaudhari S. G., Saxena, S.

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We systematically and quantitatively investigated the effect of glucose as a model of natural molecular crowding agent on the structure and thermodynamics of Watson-Crick base paired three duplexes (named as D1, D2 and D3) of different base compositions and lengths. Structural analyses demonstrated that duplexes (D1 and D2) folded into B-form with different cations in the absence and presence of glucose while duplex (D3) folded into mixed A and B-form. Moreover, we demonstrated that the duplex was more stable in the absence of glucose, and marginally destabilized in its presence because glucose act as a weak structure breaker on the tetrahedral network of water. In the absence of glucose, the values of ΔG°25 for duplex (D1) were -13.56, -13.76, -12.46, and -12.36 kcal/mol, for duplex (D2) were -13.64, -12.93, -12.86, and -12.30 kcal/mol, for duplex (D3) were -10.05, -11.76, -9.91, -9.70 kcal/mol in the presence of Na+, K+, Na+ + Mg++ and K+ + Mg++ respectively. At high concentration of glucose (1:10000), there was increase in ΔG°25 for duplex (D1) -12.47, -12.37, -11.96, -11.55 kcal/mol, for duplex (D2) -12.37, -11.47, -11.98, -11.01 kcal/mol and for duplex (D3) -8.47, -9.17, -9.16, -8.66 kcal/mol. Our results provide the information that structure and stability of DNA duplex depends on the structure of molecular crowding agent present in its close vicinity. In this study, I have taken the hydration of simple sugar as an essential model for understanding interactions between hydrophilic groups and interfacial water molecules and its effect on hydrogen bonded DNA duplexes. On the basis of these relatively simple building blocks I hope to gain some insights for understanding more generally the properties of sugar–water–salt systems with DNA duplexes.

Keywords: natural molecular crowding, DNA Duplex, structure of DNA, bioengineering and life sciences

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Authors: Shinta Holdsworth, Jan Axmacher, Darren J. Mann

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Beetles represent the most diverse insect taxon, and they contribute significantly to a wide range of vital ecological functions. Examples include decomposition by bark beetles, nitrogen recycling and dung processing by dung beetles or pest control by predatory ground beetles. Nonetheless, research into the distribution patterns, species richness and functional diversity of beetles particularly from tropical regions remains extremely limited. In our research, we aim to investigate the distribution and diversity patterns of beetles and the roles they play in small tropical island ecosystems in the Kepulauan Seribu Marine National Park and on Java. Our research furthermore provides insights into the effects anthropogenic activities have on the assemblage composition and diversity of beetles on the small islands. We recorded a substantial number of highly abundant small island species, including a substantial number of unique small island species across the study area, highlighting these islands’ potential importance for the regional conservation of genetic resources. The highly varied patterns observed in relation to the use of different trapping types - pitfall traps and flight interception traps (FITs) - underscores the need for complementary trapping strategies that combine multiple methods for beetle community surveys in tropical islands. The significant impacts of human activities have on the small island beetle faunas were also highlighted in our research. More island beetle species encountered in settlement than forest areas shows clear trend of positive links between anthropogenic activities and the overall beetle species richness. However, undisturbed forests harboured a high number of unique species, also in comparison to disturbed forests. Finally, our study suggests that, with regards to different feeding guilds, the diversity of herbivorous beetles on islands is strongly affected by the different levels of forest cover encountered.

Keywords: beetle diversity, forest disturbance, island biogeography, island settlement

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Authors: Hyery Kang, Dong-Yeun Koh, Yun-Ho Ahn, Huen Lee

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Terahertz time-domain spectroscopy (THz-TDS) was used to observe the THF clathrate hydrate system with dosage of polyvinylpyrrolidone (PVP) with three different average molecular weights (10,000 g/mol, 40,000 g/mol, 360,000 g/mol). Distinct footprints of phase transition in the THz region (0.4 - 2.2 THz) were analyzed and absorption coefficients and complex refractive indices are obtained and compared in the temperature range of 253 K to 288 K. Along with the optical properties, ring breathing and stretching modes for different molecular weights of PVP in THF hydrate are analyzed by Raman spectroscopy.

Keywords: clathrate hydrate, terahertz, polyvinylpyrrolidone (PVP), THz-TDS, inhibitor

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Authors: Luciana Salomon

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The Andes hold one of the highest plant species diversity in the world. How such diversity originated is one of the most intriguing questions in studies addressing the pattern of plant diversity worldwide. Recently, the explosive adaptive radiations found in high Andean groups have been pointed as major triggers of this spectacular diversity. The Andes are one of the most species-rich area for the largest genus from the Asteraceae family, Senecio. There, the genus presents an incredible variation in growth form and ecological niche space. If this diversity of Andean Senecio can be explained by a monophyletic origin and subsequent radiation has not been tested up to now. Previous studies trying to disentangle the evolutionary history of some Andean Senecio struggled with the relatively low resolution and support of the phylogenies, which is indicative of recently radiated groups. Using Hyb-Seq, a powerful approach is available to address phylogenetic questions in groups whose evolutionary histories are recent and rapid. This approach was used for Senecio to build a phylogenetic backbone on which to study the mechanisms shaping its hyper-diversity in the Andes, focusing on Senecio ser. Culcitium, an exclusively Andean and well circumscribed group presenting large morphological variation and which is widely distributed across the Andes. Hyb-Seq data for about 130 accessions of Seneciowas generated. Using standard data analysis work flows and a newly developed tool to utilize paralogs for phylogenetic reconstruction, robustness of the species treewas investigated. Fully resolved and moderately supported species trees were obtained, showing Senecio ser. Culcitium as monophyletic. Within this group, some species formed well-supported clades congruent with morphology, while some species would not have exclusive ancestry, in concordance with previous studies showing a geographic differentiation. Additionally, paralogs were detected for a high number of loci, indicating duplication events and hybridization, known to be common in Senecio ser. Culcitium might have lead to hybrid speciation. The rapid diversification of the group seems to have followed a south-north distribution throughout the Andes, having accelerated in the conquest of new habitats more recently available: i.e., Montane forest, Paramo, and Superparamo.

Keywords: evolutionary radiations, andes, paralogy, hybridization, senecio

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Authors: R. Pilafkan, M. Kaffash Irzarahimi, S. F. Asbaghian Namin

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The biaxial buckling behavior of single-layered graphene sheets (SLGSs) is studied in the present work. To consider the size-effects in the analysis, Eringen’s nonlocal elasticity equations are incorporated into classical plate theory (CLPT). A Generalized Differential Quadrature Method (GDQM) approach is utilized and numerical solutions for the critical buckling loads are obtained. Then, molecular dynamics (MD) simulations are performed for a series of zigzag SLGSs with different side-lengths and with various boundary conditions, the results of which are matched with those obtained by the nonlocal plate model to numerical the appropriate values of nonlocal parameter relevant to each type of boundary conditions.

Keywords: biaxial buckling, single-layered graphene sheets, nonlocal elasticity, molecular dynamics simulation, classical plate theory

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Authors: Mohammad Anvari, Helen S. Joyner (Melito)

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Camelina sativa (L.) Crantz is an oilseed crop currently used for the production of biofuels. However, the low price of diesel and gasoline has made camelina an unprofitable crop for farmers, leading to declining camelina production in the US. Hence, the ability to utilize camelina byproduct (defatted meal) after oil extraction would be a pivotal factor for promoting the economic value of the plant. Camelina defatted meal is rich in proteins and polysaccharides. The great diversity in the polysaccharide structural features provides a unique opportunity for use in food formulations as thickeners, gelling agents, emulsifiers, and stabilizers. There is currently a great degree of interest in the study of novel plant polysaccharides, as they can be derived from readily accessible sources and have potential application in a wide range of food formulations. However, there are no published studies on the polysaccharide extracted from camelina meal, and its potential industrial applications remain largely underexploited. Rheological properties are a key functional feature of polysaccharides and are highly dependent on the material composition and molecular structure. Therefore, the objective of this study was to evaluate the rheological properties of the polysaccharide extracted from camelina meal at different conditions to obtain insight on the molecular characteristics of the polysaccharide. Flow and dynamic mechanical behaviors were determined under different temperatures (5-50°C) and concentrations (1-6% w/v). Additionally, the zeta potential of the polysaccharide dispersion was measured at different pHs (2-11) and a biopolymer concentration of 0.05% (w/v). Shear rate sweep data revealed that the camelina polysaccharide displayed shear thinning (pseudoplastic) behavior, which is typical of polymer systems. The polysaccharide dispersion (1% w/v) showed no significant changes in viscosity with temperature, which makes it a promising ingredient in products requiring texture stability over a range of temperatures. However, the viscosity increased significantly with increased concentration, indicating that camelina polysaccharide can be used in food products at different concentrations to produce a range of textures. Dynamic mechanical spectra showed similar trends. The temperature had little effect on viscoelastic moduli. However, moduli were strongly affected by concentration: samples exhibited concentrated solution behavior at low concentrations (1-2% w/v) and weak gel behavior at higher concentrations (4-6% w/v). These rheological properties can be used for designing and modeling of liquid and semisolid products. Zeta potential affects the intensity of molecular interactions and molecular conformation and can alter solubility, stability, and eventually, the functionality of the materials as their environment changes. In this study, the zeta potential value significantly decreased from 0.0 to -62.5 as pH increased from 2 to 11, indicating that pH may affect the functional properties of the polysaccharide. The results obtained in the current study showed that camelina polysaccharide has significant potential for application in various food systems and can be introduced as a novel anionic thickening agent with unique properties.

Keywords: Camelina meal, polysaccharide, rheology, zeta potential

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Authors: Mahdi Golriz

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The aim of this work is to estimate the change in molecular structure of linear low-density polyethylene (LLDPE) during peroxide modification can be detected by a simple rheological method. For this purpose a commercial grade LLDPE (Exxon MobileTM LL4004EL) was reacted with different doses of dicumyl peroxide (DCP). The samples were analyzed by size-exclusion chromatography coupled with a light scattering detector. The dynamic shear oscillatory measurements showed a deviation of the δ-׀G ׀٭curve from that of the linear LLDPE, which can be attributed to the presence of long-chain branching (LCB). By the use of a simple rheological method that utilizes melt rheology, transformations in molecular architecture induced on an originally linear low density polyethylene during the early stages of reactive modification were indicated. Reasonable and consistent estimates are obtained, concerning the degree of LCB, the volume fraction of the various molecular species produced in peroxide modification of LLDPE.

Keywords: linear low-density polyethylene, peroxide modification, long-chain branching, rheological method

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Authors: Soraya Abtouche, Zeyneb Ghoualem, Syrine Daoudi, Lina Ouldmohamed, Xavier Assfeld

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This work reports density functional theory calculations of the optimized geometries, molecular reactivity, energy gap,and thermodynamic properties of the free base (H2P) and their Zn (II) metallated (ZnP), bearing one, two, or three carboxylic acid groups using the hybrid functional B3LYP, Cam-B3lYP, wb97xd with 6-31G(d,p) basis sets. When donating groups are attached to the molecular dye, the bond lengths are slightly decreased, which is important for the easy transfer of an electron from donating to the accepting group. For all dyes, the highest occupied molecular orbital/lowest occupied molecular orbital analysis results in positive outcomes upon electron injection to the semiconductor and subsequent dye regeneration by the electrolyte. The ionization potential increases with increasing conjugation; therefore, the compound dye attached to one carboxylic acid group has the highest ionization potential. The results show higher efficiencies of those sensitized with ZnP. These results have been explained, taking into account the electronic character of the metal ion, which acts as a mediator in the injection step, and, on the other hand, considering the number of anchoring groups to which it binds to the surface of TiO2.

Keywords: DSSC, porphyrin, TD-DFT, electronic properties, donor-acceptor groups

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Authors: Janece Jean A. Polizon, Victor B. Amoroso

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Mt. Hamiguitan Range in Davao Oriental, Mindanao Island, Philippines is the only protected area with pygmy forest and a priority site for protection and conservation. This range harbors different vegetation types such as agroecosystem, dipterocarp forest, montane forest and mossy forest. This study was conducted to determine the diversity of trees and shrubs in different vegetation types of Mt. Hamiguitan Range. Transect walk and 16 sampling plots of 20 x 20 m were established in the different vegetation types. Specimens collected were classified and identified using the Flora Malesiana and type images. Assessment of status was determined based on International Union for the Conservation of Nature (IUCN). There were 223 species of trees, 141 genera and 71 families. Of the vegetation types, the pygmy forest obtained a comparatively high diversity value of H=1.348 followed by montane forest with H=1.284. The high species importance value (SIV) of Diospyros philippinensis for trees indicates that these species have an important role in regulating the stability of the ecosystem. The tree profile of the pygmy forest is different due to the ultramafic substrate causing the dwarfness of the trees. These forest types should be given high priority for protection and conservation.

Keywords: diversity, Mt Hamiguitan, vegetation, trees, shrubs

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Authors: Mohamed Moussaoui, Mouna Baassi, Soukayna Baammi, Hatim Soufi, Mohammed Salah, Rachid Daoud, Achraf EL Allali, Mohammed Elalaoui Belghiti, Said Belaaouad

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The present study aims to investigate the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer agents (hepatocellular carcinoma), using principally the electronic descriptors calculated by the density functional theory (DFT) method and by applying the multiple linear regression method. The developed model showed good statistical parameters (R²= 0.725, R²ₐ𝒹ⱼ= 0.653, MSE = 0.060, R²ₜₑₛₜ= 0.827, Q²𝒸ᵥ = 0.536). The energy of the highest occupied molecular orbital (EHOMO) orbital, electronic energy (TE), shape coefficient (I), number of rotatable bonds (NROT), and index of refraction (n) were revealed to be the main descriptors influencing the anti-cancer activity. Additional Thiazole derivatives were then designed and their activities and pharmacokinetic properties were predicted using the validated QSAR model. These designed molecules underwent evaluation through molecular docking (MD) and molecular dynamic (MD) simulations, with binding affinity calculated using the MMPBSA script according to a 100 ns simulation trajectory. This process aimed to study both their affinity and stability towards Cyclin-Dependent Kinase 2 (CDK2), a target protein for cancer disease treatment. The research concluded by identifying four CDK2 inhibitors - A1, A3, A5, and A6 - displaying satisfactory pharmacokinetic properties. MDs results indicated that the designed compound A5 remained stable in the active center of the CDK2 protein, suggesting its potential as an effective inhibitor for the treatment of hepatocellular carcinoma. The findings of this study could contribute significantly to the development of effective CDK2 inhibitors.

Keywords: QSAR, ADMET, Thiazole, anticancer, molecular docking, molecular dynamic simulations, MMPBSA calculation

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Authors: Anxuan Xie, Chun-Chan Yu

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Survey evidence provides support that auditors can gain professional knowledge not only from client firms but also from teammates they work with. Furthermore, given that knowledge is accumulated in nature, along with the reality that auditors today must work in an environment of increased diversity, whether the attributes of teammates will influence the effects of knowledge sharing and accumulation and ultimately influence an audit partner’s audit quality should be interesting research issues. We test whether the gender of co-signers will moderate the effect of a lead partner’s cooperative experiences on financial restatements. Furthermore, if the answer is “yes”, we further investigate the underlying reasons. We use data from Taiwan because, according to Taiwan’s law, engagement partners, who are basically two certificate public accountants from the same audit firm, are required to disclose (i.e., sign) their names in the audit report of public companies since 1983. Therefore, we can trace each engagement partner’s historic direct cooperative (co-signing) records and get large-sample data. We find that the benefits of knowledge sharing manifest primarily via co-signing audit reports with audit partners of different gender from the lead engagement partners, supporting the argument that in an audit setting, accumulated gender-diverse working relationship is positively associated with knowledge sharing, and therefore improve lead engagements’ audit quality. This study contributes to the extant literature in the following ways. First, we provide evidence that in the auditing setting, the experiences accumulated from cooperating with teammates of a different gender from the lead partner can improve audit quality. Given that most studies find evidence of negative effects of surface-level diversity on team performance, the results of this study support the prior literature that the association between diversity and knowledge sharing actually hinges on the context (e.g., organizational culture, task complexity) and “bridge” (a pre-existing commonality among team members that can smooth the process of diversity toward favorable results) among diversity team members. Second, this study also provides practical insights with respect to the audit firms’ policy of knowledge sharing and deployment of engagement partners. For example, for audit firms that appreciate the merits of knowledge sharing, the deployment of auditors of different gender within an audit team can help auditors accumulate audit-related knowledge, which will further benefit the future performance of those audit firms. Moreover, nowadays, client firms also attach importance to the diversity of their engagement partners. As their policy goals, lawmakers and regulators also continue to promote a gender-diverse working environment. The findings of this study indicate that for audit firms, gender diversity will not be just a means to cater to those groups. Third, for audit committees or other stakeholders, they can evaluate the quality of existing (or potential) lead partners by tracking their co-signing experiences, especially whether they have gender-diverse co-signing experiences.

Keywords: co-signing experiences, audit quality, knowledge sharing, gender diversity

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Authors: Sean T. S. Wei, Joy D. Van Nostrand, Annapoorna Maitrayee Ganeshram, Stephen B. Pointing

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McMurdo Dry Valleys are a largely ice-free polar desert protected by international treaty as an Antarctic special managed area. The terrestrial landscape is dominated by oligotrophic mineral soil with extensive rocky outcrops. Several environmental stresses: low temperature, lack of liquid water, UV exposure and oligotrophic substrates, restrict the major biotic component to microorganisms. The bacterial diversity and the putative physiological capacity of microbial communities of quartz rocks (hypoliths) and soil of a maritime-influenced Dry Valleys were interrogated by two metagenomic approaches: 454 pyro-sequencing and Geochp DNA microarray. The most abundant phylum in hypoliths was Cyanobacteria (46%), whereas in solils Actinobacteria (31%) were most abundant. The Proteobacteria and Bacteriodetes were the only other phyla to comprise >10% of both communities. Carbon fixation was indicated by photoautotrophic and chemoautotrophic pathways for both hypolith and soil communities. The fungi accounted for polymer carbon transformations, particularly for aromatic compounds. The complete nitrogen cycling was observed in both communities. The fungi in particular displayed pathways related to ammonification. Environmental stress response pathways were common among bacteria, whereas the nutrient stress response pathways were more widely present in bacteria, archaea and fungi. The diversity of bacterialphage was also surveyed by Geochip. Data suggested that different substrates supported different viral families: Leviviridae, Myoviridae, Podoviridae and Siphoviridiae were ubiquitous. However, Corticoviridae and Microviridae only occurred in wetter soils.

Keywords: Antarctica, hypolith, soil, dry valleys, geochip, functional diversity, stress response

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Authors: Amir Doustgani

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Melt electrospinning is a safe and simple technique for the production of micro and nanofibers which can be an alternative to conventional solvent electrospinning. The effects of various melt-electrospinning parameters, including molecular weight, electric field strength, flow rate and temperature on the morphology and fiber diameter of polylactic acid were studied. It was shown that molecular weight was the predominant factor in determining the obtainable fiber diameter of the collected fibers. An orthogonal design was used to examine process parameters. Results showed that molecular weight is the most effective parameter on the average fiber diameter of melt electrospun PLA nanofibers and the flow rate has the less important impact. Mean fiber diameter increased by increasing MW and flow rate, but decreased by increasing electric field strength and temperature. MFD of optimized fibers was below 100 nm and the result of software was in good agreement with the experimental condition.

Keywords: fiber formation, processing, spinning, melt blowing

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Authors: Mouna Baassi, Mohamed Moussaoui, Sanchaita Rajkhowa, Hatim Soufi, Said Belaaouad

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The objective of this paper is to address the challenging task of targeting Human Immunodeficiency Virus type 1 Reverse Transcriptase (HIV-1 RT) in the treatment of AIDS. Reverse Transcriptase inhibitors (RTIs) have limitations due to the development of Reverse Transcriptase mutations that lead to treatment resistance. In this study, a combination of statistical analysis and bioinformatics tools was adopted to develop a mathematical model that relates the structure of compounds to their inhibitory activities against HIV-1 Reverse Transcriptase. Our approach was based on a series of compounds recognized for their HIV-1 RT enzymatic inhibitory activities. These compounds were designed via software, with their descriptors computed using multiple tools. The most statistically promising model was chosen, and its domain of application was ascertained. Furthermore, compounds exhibiting comparable biological activity to existing drugs were identified as potential inhibitors of HIV-1 RT. The compounds underwent evaluation based on their chemical absorption, distribution, metabolism, excretion, toxicity properties, and adherence to Lipinski's rule. Molecular docking techniques were employed to examine the interaction between the Reverse Transcriptase (Wild Type and Mutant Type) and the ligands, including a known drug available in the market. Molecular dynamics simulations were also conducted to assess the stability of the RT-ligand complexes. Our results reveal some of the new compounds as promising candidates for effectively inhibiting HIV-1 Reverse Transcriptase, matching the potency of the established drug. This necessitates further experimental validation. This study, beyond its immediate results, provides a methodological foundation for future endeavors aiming to discover and design new inhibitors targeting HIV-1 Reverse Transcriptase.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation, reverse transcriptase inhibitors, HIV type 1

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Authors: H. Kadi-Hanifi, F. Amghar

Abstract:

Steppes of arid Mediterranean zones are deeply threatened by desertification. To stop or alleviate ecological and economic problems associated with this desertification, management actions have been implemented since the last three decades. The struggle against desertification has become a national priority in many countries. In Algeria, several management techniques have been used to cope with desertification. This study aims at investigating the effect of exclosure on floristic diversity and chemical soil proprieties after four years of implementation. 167 phyto-ecological samples have been studied, 122 inside the exclosure and 45 outside. Results showed that plant diversity, composition, vegetation cover, pastoral value and soil fertility were significantly higher in protected areas.

Keywords: Algeria, arid, desertification, pastoral management, soil fertility

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Authors: Mohammad Hossein Modarressi, Mozhgan Mondeali, Khabat Barkhordari, Ali Etemadi

Abstract:

The COVID-19 pandemic, caused by SARS-CoV-2, has led to significant concerns worldwide due to its catastrophic effects on public health. The SARS-CoV-2 infection is initiated with the binding of the receptor-binding domain (RBD) in its spike protein to the ACE2 receptor in the host cell membrane. Due to the error-prone entity of the viral RNA-dependent polymerase complex, the virus genome, including the coding region for the RBD, acquires new mutations, leading to the appearance of multiple variants. These variants can potentially impact transmission, virulence, antigenicity and evasive immune properties. S477N mutation located in the RBD has been observed in the SARS-CoV-2 omicron (B.1.1. 529) variant. In this study, we investigated the consequences of S477N mutation at the molecular level using computational approaches such as molecular dynamics simulation, protein-protein interaction analysis, immunoinformatics and free energy computation. We showed that displacement of Ser with Asn increases the stability of the spike protein and its affinity to ACE2 and thus increases the transmission potential of the virus. This mutation changes the folding and secondary structure of the spike protein. Also, it reduces antibody neutralization, raising concern about re-infection, vaccine breakthrough and therapeutic values.

Keywords: S477N, COVID-19, molecular dynamic, SARS-COV2 mutations

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Authors: Mabtho Moreroa-Monyelo, Grace Ijoma, Rosina Nkuna, Tonderayi Matambo

Abstract:

A moving bed biofilm reactor (MBBR) was used for the bioremediation of high strength chemical oxygen demand (COD) Fisher-Tropsch (FT) wastewater. The aerobic MBBR system was operated over 60 days. For metagenomics profile assessment of the targeted 16S sequence of bacteria involved in the bioremediation of the chemical compounds, sludge samples were collected every second day of operation. Parameters such as pH and COD were measured daily to compare the system efficiency as the changedin microbial diversity progressed. The study revealed that pH was a contributing factor to microbial diversity, which further affected the efficiency of the MBBR system. The highest COD removal rate of 86.4% was achieved at pH 8.3. It was observed that when there was more, A higher bacterial diversity led to an improvement in the reduction of COD. Furthermore, an OTUof 4530 was obtained, which were divided into 12 phyla, 27 classes, 44 orders, 74 families, and 138 genera across all sludge samples from the MBBR. A determination of the relative abundance of microorganisms at phyla level indicates that the most abundant phylum on day it was Firmicutes (50%); thereafter, the most abundant phylum changed toProteobacteria.

Keywords: biodegradation, fischer-tropsch wastewater, metagenomics, moving bed biofilm reactor

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Authors: Neha Kanodia, M. Kamil

Abstract:

Properties of mono layers of Pluronic F127 at air/water interface have been investigated by using Langmuir trough method. Pluronic F127 is a triblock copolymer of poly (ethyleneoxide) (PEO groups)– poly (propylene oxide) (PO groups)–poly(ethylene oxide) (PEO groups). Surface pressure versus mean molecular area isotherms is studied. The isotherm of the mono layer showed the characteristics of a pancake-to-brush transition upon compression of the mono layer. The effect of adding surfactant (SDS) to polymer and the effect of increasing loading on polymer was also studied. The effect of repeated compression and expansion cycle (or hysteresis curve) is investigated to know about stability of the film formed. Static elasticity of mono layer gives information about molecular arrangement, phase structure and phase transition.

Keywords: surface-pressure, mean molecular area isotherms, hysteresis, static elasticity

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Authors: Ilknur Tuncer, Nihayet Bizsel

Abstract:

The scarcity of research in bacterial diversity and antimicrobial resistance in coastal environments as in Turkish coasts leads to difficulties in developing efficient monitoring and management programs. In the present study, biogeochemical analysis of sediments and antimicrobial susceptibility analysis of bacteria in Izmir Bay, eastern Aegean Sea under high anthropogenic pressure were aimed in summer period when anthropogenic input was maximum and at intertidal zone where the first terrigenious contact occurred for aquatic environment. Geochemical content of the intertidal zone of Izmir Bay was firstly illustrated such that total and organic carbon, nitrogen and phosphorus contents were high and the grain size distribution varied as sand and gravel. Bacterial diversity and antibiotic resistance were also firstly given for Izmir Bay. Antimicrobially assayed isolates underlined the multiple resistance in the inner, middle and outer bays with overall 19% high MAR (multiple antibiotic resistance) index. Phylogenetic analysis of 16S rRNA gene sequences indicated that 67 % of isolates belonged to the genus Bacillus and the rest included the families Alteromonadaceae, Bacillaceae, Exiguobacteriaceae, Halomonadaceae, Planococcaceae, and Staphylococcaceae.

Keywords: bacterial phylogeny, multiple antibiotic resistance, 16S rRNA genes, Izmir Bay, Aegean Sea

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Authors: Elhem Zaatir, Taher Hamza

Abstract:

Several governments seek to implement gender parity on boards, but the results of doing so are not clear and could harm corporations and economies. The present paper aims to investigate the relationship between women’s presence on boards and firms’ performance in the context of the French listed firms during the quota period. A dynamic panel generalized method of moment estimation is applied to control the endogenous effect of board structure and reverse the causality impact of the financial performance. Our results show that the impact of gender diversity manifests in conflicting directions, positively affecting accounting performance and negatively influencing market performance. These results suggest that female directors create economic value, but the market discounts their impact. Apparently, they are subject to a biased evaluation by the market, which undervalues their presence on boards. Added to that, our results confirm a twofold nature of female representation in the French market. The effect of female directorship on firm performance varies with the affiliation of the directors. In other words, the positive impact of gender diversity on return on assets primarily originates from the positive effect of non-family-affiliated women directors on market performance rather than on the effect of family-affiliated women directors on ROA. Finally, according to our results, women’s demographic attributes namely the level of education and multiple directorships strongly and positively impact firm performance as measured by return on assets (ROA). Obviously, women directors seem to be appointed to the business case rather than as token directors.

Keywords: corporate governance, board of directors, women, gender diversity, demographic attributes, firm performance

Procedia PDF Downloads 108