Search results for: molecular modelling

Authors: Lola Brasseur, Guillaume Caulier, Marie Demeyer, Pascal Gerbaux, Igor Eeckhaut

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Seawater being an ideal dispersing agent, chemical communication stays predominant in marine ecosystems. However, if many molecules acting in chemical heterospecific communication have already been well described in terrestrial ecosystems, only three of these molecules were identified in marine ecosystems. Echinoderms and their symbiotic organisms constitute very good models to study heterospecific chemical communication because each class synthesizes a specific type of molecules and symbioses with echinoderms as hosts are very usual. In this study, the chemical communication that allows the commensal shrimps Tuleariocaris holthuisi Hipeau-Jacquotte, 1965 to live with their host Echinometra mathaei (Blainville, 1825) was investigated. The chemoreception of the shrimp was characterized using olfactometers and it was demonstrated that hosts and synthetic hydroxynaphthoquinones are attractive to the symbiotic shrimps. Hydroxynaphthoquinonic pigments also known as spinochromes are by the way synthesized by sea urchin and involved in all probability in a lot of mechanisms. To our knowledge, this study is the first highlighting the ecological function of naphthoquinones as kairomones. Chemical extractions were also performed on sea urchins in order to analyze and identify their specific hydroxynaphthoquinones using HPLC-ESI-MS. Accurate mass identification and elemental composition have been performed on various organs (gonads, coelomic liquid, digestive system and test) in different morphotypes of Echinometra mathaei for a better understanding of the molecular diversity of these semiochemicals. Moreover, some experiments were performed to investigate the dependence of T. holthuisi for their host. First, the analyses showed that the molecules involved in shrimp pigmentation are the same that the ones involved in E. mathaei, suggesting a potential feeding on the host. Secondly, a substantial shrimp depigmentation and an increase of the mortality rate were demonstrated after the symbionts-host separation which could mean a potential implication of spinochromes in the shrimp metabolism.

Keywords: crustacean, sea urchin, spinochrome, symbiosis

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Authors: Shalu Jain, Anju Bansal, Anup Kumar, Sunita Saxena

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Objectives: The novel TMPRSS2:ERG gene fusion is a common somatic event in prostate cancer that in some studies is linked with a more aggressive disease phenotype. Thus, this study aims to determine whether clinical variables are associated with the presence of TMPRSS2:ERG-fusion gene transcript in Indian patients of prostate cancer. Methods: We evaluated the clinical variables with presence and absence of TMPRSS2:ERG gene fusion in prostate cancer and BPH association of clinical patients. Patients referred for prostate biopsy because of abnormal DRE or/and elevated sPSA were enrolled for this prospective clinical study. TMPRSS2:ERG mRNA copies in samples were quantified using a Taqman chemistry by real time PCR assay in prostate biopsy samples (N=42). The T2:ERG assay detects the gene fusion mRNA isoform TMPRSS2 exon1 to ERG exon4. Results: Histopathology report has confirmed 25 cases as prostate cancer adenocarcinoma (PCa) and 17 patients as benign prostate hyperplasia (BPH). Out of 25 PCa cases, 16 (64%) were T2: ERG fusion positive. All 17 BPH controls were fusion negative. The T2:ERG fusion transcript was exclusively specific for prostate cancer as no case of BPH was detected having T2:ERG fusion, showing 100% specificity. The positive predictive value of fusion marker for prostate cancer is thus 100% and the negative predictive value is 65.3%. The T2:ERG fusion marker is significantly associated with clinical variables like no. of positive cores in prostate biopsy, Gleason score, serum PSA, perineural invasion, perivascular invasion and periprostatic fat involvement. Conclusions: Prostate cancer is a heterogeneous disease that may be defined by molecular subtypes such as the TMPRSS2:ERG fusion. In the present prospective study, the T2:ERG quantitative assay demonstrated high specificity for predicting biopsy outcome; sensitivity was similar to the prevalence of T2:ERG gene fusions in prostate tumors. These data suggest that further improvement in diagnostic accuracy could be achieved using a nomogram that combines T2:ERG with other markers and risk factors for prostate cancer.

Keywords: prostate cancer, genetic rearrangement, TMPRSS2:ERG fusion, clinical variables

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Authors: Nazlı Çetindağ, Pelin Yılmaz Çetiner, Metin Mert İlgün, Emine Birci, Gizemnur Yıldız Uysal, Özcan Hatipoğlu, Ehsan Tuzcuoğlu, Gökhan Sır

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Stressing the importance of water conservation, emphasizing the need for efficient management of household water, and underlining the significance of alternative solutions are important. In this context, advanced solutions based on technologies such as the advanced oxidation process have emerged as promising methods for treating household wastewater. Evaluating household water usage holds critical importance for the sustainability of water resources. Researchers and experts are examining various technological approaches to effectively treat and reclaim water for reuse. In this framework, the advanced oxidation process has proven to be an effective method for the removal of various organic and inorganic pollutants in the treatment of household wastewater. In this study, performance will be evaluated by comparing it with the reference case. This international criterion simulates the washing of home textile products, determining various performance parameters. The specially designed stain strips, including sebum, carbon black, blood, cocoa, and red wine, used in experiments, represent various household stains. These stain types were carefully selected to represent challenging stain scenarios, ensuring a realistic assessment of washing performance. Experiments conducted under different temperatures and program conditions successfully demonstrate the practical applicability of the advanced oxidation process for treating household wastewater. It is important to note that both adherence to standards and the use of real-life stain types contribute to the broad applicability of the findings. In conclusion, this study strongly supports the effectiveness of treating household wastewater with the advanced oxidation process in terms of washing performance under both standard and practical application conditions. The study underlines the importance of alternative solutions for sustainable water resource management and highlights the potential of the advanced oxidation process in the treatment of household water, contributing significantly to optimizing water usage and developing sustainable water management solutions.

Keywords: advanced oxidation process, household water usage, household appliance waste water, modelling, water reuse

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Authors: Mir Ahmad Lashteh Neshaei, Hamed Afsoos Biria, Ata Ghabraei, Mir Abdolhamid Mehrdad

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Awareness of effective land using issues in coastal area including protection of natural ecosystems and coastal environment due to the increasing of human life along the coast is of great importance. There are numerous valuable structures and heritages which are located in defence sites and waterfront area. Marine structures such as groins, sea walls and detached breakwaters are constructed in coast to improve the coast stability against bed erosion due to changing wave and climate pattern. Marine mechanisms and interaction with the shore protection structures need to be intensively studied. Groins are one of the most prominent structures that are used in shore protection to create a safe environment for coastal area by maintaining the land against progressive coastal erosion. The main structural function of a groin is to control the long shore current and littoral sediment transport. This structure can be submerged and provide the necessary beach protection without negative environmental impact. However, for submerged structures adopted for beach protection, the shoreline response to these structures is not well understood at present. Nowadays, modelling and computer simulation are used to assess beach morphology in the vicinity of marine structures to reduce their environmental impact. The objective of this study is to predict the beach morphology in the vicinity of submerged groins and comparison with non-submerged groins with focus on a part of the coast located in Dahane sar Sefidrood, Guilan province, Iran where serious coast erosion has occurred recently. The simulations were obtained using a one-line model which can be used as a first approximation of shoreline prediction in the vicinity of groins. The results of the proposed model are compared with field measurements to determine the shape of the coast. Finally, the results of the present study show that using submerged groins can have a good efficiency to control the beach erosion without causing severe environmental impact to the coast. The important outcome from this study can be employed in optimum designing of defence sites in the coastal cities to improve their efficiency in terms of re-using the heritage lands.

Keywords: submerged structures, groin, shore protective structures, coastal cities

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Authors: Sameh Shahin, Nannang Arrys

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Optimizing pit slope stability and reducing strip ratio of a mining operation are two key tasks in geotechnical engineering. With a growing demand for minerals and an increasing cost associated with extraction, companies are constantly re-evaluating the viability of mineral deposits and challenging their geological understanding. Within Rio Tinto Iron Ore, the Structural Geology (SG) team investigate and collect critical data, such as point based orientations, mapping and geological inferences from adjacent pits to re-model deposits where previous interpretations have failed to account for structurally controlled slope failures. Utilizing innovative data collection methods and data-driven investigation, SG aims to address the root causes of slope instability. Committing to a resource grid drill campaign as the primary source of data collection will often bias data collection to a specific orientation and significantly reduce the capability to identify and qualify complexity. Consequently, these limitations make it difficult to construct a realistic and coherent structural model that identifies adverse structural domains. Without the consideration of complexity and the capability of capturing these structural domains, mining operations run the risk of inadequately designed slopes that may fail and potentially harm people. Regional structural trends have been considered in conjunction with surface and in-pit mapping data to model multi-batter fold structures that were absent from previous iterations of the structural model. The risk is evident in newly identified dip-slope and rock-mass controlled sectors of the geotechnical design rather than a ubiquitous dip-slope sector across the pit. The reward is two-fold: 1) providing sectors of rock-mass controlled design in previously interpreted structurally controlled domains and 2) the opportunity to optimize the slope angle for mineral recovery and reduced strip ratio. Furthermore, a resulting high confidence model with structures and geometries that can account for historic slope instabilities in structurally controlled domains where design assumptions failed.

Keywords: structural geology, geotechnical design, optimization, slope stability, risk mitigation

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Authors: Nader Nciri, Suil Song, Namho Kim, Namjun Cho

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Properties and compositions of bitumen and bitumen-derived liquids have significant influences on the selection of recovery, upgrading and refining processes. Optimal process conditions can often be directly related to these properties. The end uses of bitumen and bitumen products are thus related to their compositions. Because it is not possible to conduct a complete analysis of the molecular structure of bitumen, characterization must be made in other terms. The present paper focuses on physico-chemical analysis of two different types of bitumens. These bitumen samples were chosen based on: the original crude oil (sand oil and crude petroleum), and mode of process. The aim of this study is to determine both the manufacturing effect on chemical species and the chemical organization as a function of the type of bitumen sample. In order to obtain information on bitumen chemistry, elemental analysis (C, H, N, S, and O), heavy metal (Ni, V) concentrations, IATROSCAN chromatography (thin layer chromatography-flame ionization detection), FTIR spectroscopy, and 1H NMR spectroscopy have all been used. The characterization includes information about the major compound types (saturates, aromatics, resins and asphaltenes) which can be compared with similar data for other bitumens, more importantly, can be correlated with data from petroleum samples for which refining characteristics are known. Examination of Asphalt Ridge froth bitumen showed that it differed significantly from representative petroleum pitches, principally in their nonhydrocarbon content, heavy metal content and aromatic compounds. When possible, properties and composition were related to recovery and refining processes. This information is important because of the effects that composition has on recovery and processing reactions.

Keywords: froth bitumen, oil sand, asphalt ridge, petroleum pitch, thin layer chromatography-flame ionization detection, infrared spectroscopy, 1H nuclear magnetic resonance spectroscopy

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Authors: Artemova Anastasiia, Shen Zexiang, Savilov Serguei

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The marine environment is very aggressive for a number of factors, such as moisture, temperature, winds, ultraviolet radiation, chloride ion concentration, oxygen concentration, pollution, and biofouling, all contributing to marine corrosion. Protective organic coatings provide protection either by a barrier action from the layer, which is limited due to permeability to water and oxygen or from active corrosion inhibition and cathodic protection due to the pigments in the coating. Carbon nanotubes can play not only barrier effect but also passivation effect via adsorbing molecular species of oxygen, hydroxyl, chloride and sulphate anions. Multiwall carbon nanotubes composite provide very important properties such as mechanical strength, non-cytotoxicity, outstanding thermal and electrical conductivity, and very strong absorption of ultraviolet radiation. The samples of stainless steel (316L) coated by epoxy resin with carbon nanotubes-based pigments were exposed to UV irradiation (340nm), and immersion to the sodium chloride solution for 1000h and corrosion behavior in 3.5 wt% sodium chloride (NaCl) solution was investigated. Experimental results showed that corrosion current significantly decreased in the presence of carbon nanotube-based materials, especially nitrogen-doped ones, in the composite coating. Importance of the structure and composition of the pigment materials and its composition was established, and the mechanism of the protection was described. Finally, the effect of nitrogen doping on the corrosion behavior was investigated. The pigment-polymer crosslinking improves the coating performance and the corrosion rate decreases in comparison with pure epoxy coating from 5.7E-05 to 1.4E-05mm/yr for the coating without any degradation; in more than 6 times for the coating after ultraviolet degradation; and more than 16% for the coatings after immersion degradation.

Keywords: corrosion, coating, carbon nanotubes, degradation

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Authors: Suresh Kumar Verma, Jugal Kishore Das, Ealisha Jha, Mrutyunjay Suar, SKS Parashar

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In recent years nanoforms of inorganic metallic oxides has attracted a lot of interest due to their small size and significantly improved physical, chemical and biological properties compared to their molecular precursor. Some of the inorganic materials such as TiO2, ZnO, MgO, CaO, Al2O3 have been extensively used in biological applications. Zinc Oxide is a Wurtzite-type semiconductor and piezo-electric material exhibiting excellent electrical, optical and chemical properties with a band energy gap of 3.1-3.4 eV. Nanoforms of Zinc Oxide (ZnO) are increasingly recognised for their utility in biological application. The significant physical parameters such as surface area, particle size, surface charge and Zeta potential of Zinc Oxide (ZnO) nanoparticles makes it suitable for the uptake, persistance, biological, and chemical activities inside the living cells. The present study shows the effect of intrinsic defects of ZnO nanocrystals synthesized by high energy ball milling (HEBM) technique in their antibacterial activities. Bulk Zinc oxide purchased from market were ball milled for 7 h, 10 h, and 15 h respectively to produce nanosized Zinc Oxide. The structural and optical modification of such synthesized particles were determined by X-ray diffraction (XRD), Scanning Electron Microscopy and Electron Paramagnetic Resonance (EPR). The antibacterial property of synthesized Zinc Oxide nanoparticles was tested using well diffusion, minimum inhibitory Concentration, minimum bacteriocidal concentration, reactive oxygen species (ROS) estimation and membrane potential determination methods. In this study we observed that antibacterial activity of ZnO nanoparticles is because of the intrinsic defects that exist as a function of difference in size and milling time.

Keywords: high energy ball milling, ZnO nanoparticles, EPR, Antibacterial properties

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Authors: Sneha Kumari, Ravi Krishnan Elangovan

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This abstract describes the development of a high-speed tracking method by modification in motor components for nanoparticle attachment. Myosin motors are nano-sized protein machines powering movement that defines life. These miniature molecular devices serve as engines utilizing chemical energy stored in ATP to produce useful mechanical energy in the form of a few nanometre displacement events leading to force generation that is required for cargo transport, cell division, cell locomotion, translated to macroscopic movements like running etc. With the advent of in vitro motility assay (IVMA), detailed functional studies of the actomyosin system could be performed. The major challenge with the currently available IVMA for tracking actin filaments is a resolution limitation of ± 50nm. To overcome this, we are trying to develop Single Molecule IVMA in which nanoparticle (GNP/QD) will be attached along or on the barbed end of actin filaments using CapZ protein and visualization by a compact TIRF module called ‘cTIRF’. The waveguide-based illumination by cTIRF offers a unique separation of excitation and collection optics, enabling imaging by scattering without emission filters. So, this technology is well equipped to perform tracking with high precision in temporal resolution of 2ms with significantly improved SNR by 100-fold as compared to conventional TIRF. Also, the nanoparticles (QD/GNP) attached to actin filament act as a point source of light coffering ease in filament tracking compared to conventional manual tracking. Moreover, the attachment of cargo (QD/GNP) to the thin filament paves the way for various nano-technological applications through their transportation to different predetermined locations on the chip

Keywords: actin, cargo, IVMA, myosin motors and single-molecule system

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Authors: Martin C. Eze, Gao Min

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Lithium bis(trifluoromethanesulfonyl)imide (Li-TFSI) dopant is beneficial in improving the properties of 2,2′,7,7′-Tetrakis (N, N-di-p-methoxyphenylamino)-9,9′-spiro-bifluorene (Spiro-OMETAD) transport layer used in perovskite solar cells (PSCs). Properties such as electrical conductivity, band energy mismatch, and refractive index of Spiro-OMETAD layers are believed to play key roles in PSCs performance but only the dependence of electrical conductivity on Li-TFSI doping has been extensively studied. In this work, the effect of Li-TFSI doping level on highest occupied molecular orbital (HOMO) energy, electrical conductivity, and refractive index of Spiro-OMETAD film and PSC performance was demonstrated. The Spiro-OMETAD films were spin-coated at 4000 rpm for 30 seconds from solutions containing 73.4 mM of Spiro-OMeTAD, 23.6 mM of 4-tert-butylpyridine, 7.6 mM of tris(2-(1H-pyrazol-1-yl)-4-tert-butylpyridine) cobalt(III) tri[bis(trifluoromethane) sulfonimide] (FK209) dopant and Li-TFSI dopant varying from 37 to 62 mM in 1 ml of chlorobenzene. From ultraviolet photoelectron spectroscopy (UPS), ellipsometry, and 4-probe studies, the results show that films deposition from Spiro-OMETAD solution doped with 40 mM of Li-TFSI shows the highest electrical conductivity of 6.35×10-6 S/cm, the refractive index of 1.87 at 632.32 nm, HOMO energy of -5.22 eV and the lowest HOMO energy mismatch of 0.21 eV compared to HOMO energy of perovskite layer. The PSCs fabricated show the best power conversion efficiency, open-circuit voltage, and fill factor of 17.10 %, 1.1 V, and 70.12%, respectively, for devices based on Spiro-OMETAD solution doped with 40 mM of Li-TFSI. This study demonstrates that the optimum Spiro-OMETAD/ Li-TFSI doping ratio of 1.84 is the optimum doping level for Spiro-OMETAD layer preparation.

Keywords: electrical conductivity, homo energy mismatch, lithium bis(trifluoromethanesulfonyl)imide, power conversion efficiency, refractive index

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Authors: Shehu Usman Rano Aliyu

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Despite the significance of finance as a major trade lubricant, evidence in the literature alludes to its scarcity and increasing cost, especially in developing countries where small and medium-scale enterprises are worst affected. The creation of the African Continental Free Trade Area (AFCFTA) in 2018, an organ of the African Union (AU), was meant to serve as a beacon for deepening economic integration through the removal of trade barriers inhibiting intra-African trade and movement of persons, among others. Hence, this research explores the role Islamic trade finance (ITF) could play in spurring intra- and inter-African trade. The study involves six countries; Egypt, Kenya, Malaysia, Morocco, Nigeria, and Saudi Arabia, and employs survey research, a total of 430 sample data, and SmartPLS Structural Equation Modelling (SEM) techniques in its analyses. We find strong evidence that Shari’ah, legal and regulatory compliance issues of the ITF institutions rhythm with the internal, national, and international compliance requirements equally as the unique instruments applied in ITF. In addition, ITF was found to be largely driven by global economic and political stability, socially responsible finance, ethical and moral considerations, risk-sharing, and resilience of the global Islamic finance industry. Further, SMEs, Governments, and Importers are the major beneficiary sectors. By and large, AfCFTA’s protocols align with the principles of ITF and are therefore suited for the proliferation of Islamic finance in the continent. And, while AML/KYC and BASEL requirements, compliance to AAOIFI and IFSB standards, paucity of Shari'ah experts, threats to global security, and increasing global economic uncertainty pose as major impediments, the future of ITF would be shaped by a greater need for institutional and policy support, global economic cum political stability, robust regulatory framework, and digital technology/fintech. The study calls for the licensing of more ITF institutions in the continent, participation of multilateral institutions in ITF, and harmonization of Shariah standards.

Keywords: AfCFTA, islamic trade finance, murabaha, letter of credit, forwarding

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Authors: Liliana Rusu

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The goal of the proposed work is to provide a more comprehensive picture of the wind and wave climate in the Romanian nearshore, using the results provided by numerical models. The Romanian coastal environment is located in the western side of the Black Sea, the more energetic part of the sea, an area with heavy maritime traffic and various offshore operations. Information about the wind and wave climate in the Romanian waters is mainly based on observations at Gloria drilling platform (70 km from the coast). As regards the waves, the measurements of the wave characteristics are not so accurate due to the method used, being also available for a limited period. For this reason, the wave simulations that cover large temporal and spatial scales represent an option to describe better the wave climate. To assess the wind climate in the target area spanning 1992–2016, data provided by the NCEP-CFSR (U.S. National Centers for Environmental Prediction - Climate Forecast System Reanalysis) and consisting in wind fields at 10m above the sea level are used. The high spatial and temporal resolution of the wind fields is good enough to represent the wind variability over the area. For the same 25-year period, as considered for the wind climate, this study characterizes the wave climate from a wave hindcast data set that uses NCEP-CFSR winds as input for a model system SWAN (Simulating WAves Nearshore) based. The wave simulation results with a two-level modelling scale have been validated against both in situ measurements and remotely sensed data. The second level of the system, with a higher resolution in the geographical space (0.02°×0.02°), is focused on the Romanian coastal environment. The main wave parameters simulated at this level are used to analyse the wave climate. The spatial distributions of the wind speed, wind direction and the mean significant wave height have been computed as the average of the total data. As resulted from the amount of data, the target area presents a generally moderate wave climate that is affected by the storm events developed in the Black Sea basin. Both wind and wave climate presents high seasonal variability. All the results are computed as maps that help to find the more dangerous areas. A local analysis has been also employed in some key locations corresponding to highly sensitive areas, as for example the main Romanian harbors.

Keywords: numerical simulations, Romanian nearshore, waves, wind

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Authors: Makhosi Buthelezi

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Mitochondrial DNA cytochrome c oxidase I (COI) gene analyses linked the South African groundnut leaf miner (GLM) to the Australian soya bean moth Aproaerema simplexella (Walker) and Indian Aproaerema modicella (Deventer). Thus, the genetic relatedness of GLM, A. simplexela, and A. modicella was examined by performing mitochondrial and nuclear (COI, cytochrome oxidase subunit II (COII), mitochondrial cytochrome b (CYTB), nuclear ribosomal 28S (28S) and intergenic spacer elongation factor-1 alpha ( EF-1 ALPHA) on 44 specimens collected from South Africa, four from Mozambique, and three each from single locations in India and Australia. Phylogenetic analyses were conducted using the Maximum Parsimony (MP) and Neighbour-Joining (NJ) methods. All of the datasets of the five DNA gene regions that were sequenced were also analyzed using the Basic Local Alignment Search Tool (BLAST) to find the closest matches for inclusion in the phylogenetic trees as outgroups and for purposes of information. In the phylogenetic trees for COI, COII, cytb and EF-1 ALPHA, a similar pattern was observed in the way that the sequences assembled into different groups; i.e., some sequences of A. simplexella from Australia were grouped separately from the others, but some Australian sequences grouped with those of the GLM from South Africa, India, and Mozambique. In the phylogenetic tree for 28S, all sequences from South Africa, Australia, India, and Mozambique grouped together and formed one group. For COI, genetic pairwise distance ranged from 0.97 to 3.60 %, for COII it ranged from 0.19% to 2.32%, for cytb it ranged from 0.25 to 9.77% and for EF-1 ALPHA it ranged 0.48 to 6.99%. Results of this study indicate that these populations are genetically related and presumably constitute a single species. Thus, further molecular and morphological studies need to be undertaken in order to resolve this apparent conundrum on the taxonomy of these populations.

Keywords: aproaerema modicella, aproaerema simplexella, mitochondrial DNA, nuclear DNA

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Authors: Mina Rouhollahi, J. Boland

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Changes in cities’ heat balance due to rapid urbanization and the urban heat island (UHI) have increased energy demands for space cooling and have resulted in uncomfortable living conditions for urban residents. Climate resilience and comfortable living spaces can be addressed through well-designed urban development. The sustainable housing can be more effective in controlling high levels of urban heat. In Australia, to mitigate the effects of UHIs and summer heat waves, one solution to sustainable housing has been the trend to compact housing design and the construction of energy efficient dwellings. This paper analyses whether current housing configurations and orientations are effective in avoiding increased demands for air conditioning and having an energy efficient residential neighborhood. A significant amount of energy is consumed to ensure thermal comfort in houses. This paper reports on the modelling of heat transfer within the homes using the measurements of radiation, convection and conduction between exterior/interior wall surfaces and outdoor/indoor environment respectively. The simulation was tested on selected 7.5-star energy efficient houses constructed of typical material elements and insulation in Adelaide, Australia. The chosen design dwellings were analyzed in extremely hot weather through one year. The data were obtained via a thermal circuit to accurately model the fundamental heat transfer mechanisms on both boundaries of the house and through the multi-layered wall configurations. The formulation of the Lumped capacitance model was considered in discrete time steps by adopting a non-linear model method. The simulation results focused on the effects of orientation of the solar radiation on the dynamic thermal characteristics of the houses orientations. A high star rating did not necessarily coincide with a decrease in peak demands for cooling. A more effective approach to avoid increasing the demands for air conditioning and energy may be to integrate solar–climatic data to evaluate the performance of energy efficient houses.

Keywords: energy-efficient residential building, heat transfer, neighborhood orientation, solar–climatic data

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Authors: Epameinondas Xanthakis, Erik Kaunisto, Alain Le-Bail, Lilia Ahrné

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Fruits and vegetables are characterized as perishable food matrices due to their short shelf life as several deterioration mechanisms are being involved. Prior to the common preservation methods like freezing or canning, fruits and vegetables are being blanched in order to inactivate deteriorative enzymes. Both conventional blanching pretreatments and conventional freezing methods hide drawbacks behind their beneficial impacts on the preservation of those matrices. Conventional blanching methods may require longer processing times, leaching of minerals and nutrients due to the contact with the warm water which in turn leads to effluent production with large BOD. An important issue of freezing technologies is the size of the formed ice crystals which is also critical for the final quality of the frozen food as it can cause irreversible damage to the cellular structure and subsequently to degrade the texture and the colour of the product. Herein, the developed microwave blanching methodology and the results regarding quality aspects and enzyme inactivation will be presented. Moreover, heat transfer phenomena, mass balance, temperature distribution, and enzyme inactivation (such as Pectin Methyl Esterase and Ascorbic Acid Oxidase) of our microwave blanching approach will be evaluated based on measurements and computer modelling. The present work is part of the COLDμWAVE project which aims to the development of an innovative environmentally sustainable process for blanching and freezing of fruits and vegetables with improved textural and nutritional quality. In this context, COLDµWAVE will develop tailored equipment for MW blanching of vegetables that has very high energy efficiency and no water consumption. Furthermore, the next steps of this project regarding the development of innovative pathways in MW assisted freezing to improve the quality of frozen vegetables, by exploring in depth previous results acquired by the authors, will be presented. The application of MW assisted freezing process on fruits and vegetables it is expected to lead to improved quality characteristics compared to the conventional freezing. Acknowledgments: COLDμWAVE has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grand agreement No 660067.

Keywords: blanching, freezing, fruits, microwave blanching, microwave

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Authors: Ludivine Gueho, Sylvain Fleury, Eric Jamet

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Driver distraction is known to be a major contributing factor of car accidents. Since many years, constructors have been designing embedded technologies to face this problem and reduce distraction. Being able to predict user acceptance would further be helpful in the development process to build appropriate systems. The present research aims at modelling the acceptability of a specific system, an innovative personalized and contextualized embedded radio, through an online survey of 202 people in France that assessed the psychological variables determining intentions to use the system. The questionnaire instantiated the dimensions of the extended version of the UTAUT acceptability model. Because of the specific features of the system assessed, we added 4 dimensions: perceived security, anxiety, trust and privacy concerns. Results showed that hedonic motivation, i.e., the fun or pleasure derived from using a technology, and performance expectancy, i.e., the degree to which individuals believe that the characteristics of the system meet their needs, are the most important dimensions in determining behavioral intentions about the innovative radio. To a lesser extent, social influence, i.e., the degree to which individuals think they can use the system while respecting their social group’s norms and while giving a positive image of themselves, had an effect on behavioral intentions. Moreover, trust, that is, the positive belief about the perceived reliability of, dependability of, and confidence in a person, object or process, had a significant effect, mediated by performance expectancy. In an applicative way, the present research reveals that, to be accepted, in-car embedded new technology has to address individual needs, for instance by facilitating the driving activity or by providing useful information. If it shows hedonic qualities by being entertaining, pretty or comfortable, this may improve the intentions to use it. Therefore, it is clearly important to include reflection about user experience in the design process. Finally, the users have to be reassured on the system’s reliability. For example, improving the transparency of the system by providing information about the system functioning, could improve trust. These results bring some highlights on determinant of acceptance of an in-vehicle technology and are useful for constructors to design acceptable systems.

Keywords: acceptability, innovative embedded radio, structural equation, user-centric evaluation, UTAUT

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Authors: Asieh Abbassi Daloii, Ahmad Abdi

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Introduction: Sports information suggests that physical inactivity increases the risk of many diseases, including atherosclerosis. Coronary heart disease, stroke and peripheral vascular disease, atherosclerosis and clinical protests. However, exercise can have beneficial effects on risk factors for atherosclerosis by reducing hyperlipidemia, hypertension, obesity, plaque density, increased insulin sensitivity and glucose tolerance is improved. Despite these findings, there is little information about the molecular mechanisms of interaction between the body and its relation to sport and there arteriosclerosis. The present study aims to investigate the effect of six weeks of progressive aerobic training and aqueous extract of crataegus monogyna on vascular endothelial growth factor (VEGF) variations and angiopoetin-1/2 (ANG- 1/2) in plasma and heart tissue in male Wistar rats. Methods: 30 male Wistar rats, 4-6 months old, were randomly divided into four groups: control crataegus monogyna (N=8), training crataegus monogyna (N=8), control saline (N=6), and training saline (N=8). The aerobic training program included running on treadmill at the speed of 34 meters per minute for 60 minutes per day. The training was conducted for six weeks, five days a week. Following each training session, both experimental and control subjects of crataegus monogyna groups were orally fed with 0.5 mg crataegus monogyna extract per gram of the body weight. The normal saline group was given the same amount of the normal saline solution (NS). Eventually, 72 hours after the last training session, blood samples were taken from inferior Verna cava. Conclusion: It is likely that crataegus monogyna extract compared with aerobic training and even combination of both training and crataegus monogyna extract is more effective on angiogenesis.

Keywords: angiopoietin 1, 2, vascular endothelial growth factor, aerobic exercise

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Authors: Alisa Kazarina, Guntis Gerhards, Elina Petersone-Gordina, Ilva Pole, Viktorija Igumnova, Janis Kimsis, Valentina Capligina, Renate Ranka

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Human body is inhabited by a vast number of microorganisms, collectively known as the human microbiome, and there is a tremendous interest in evolutionary changes in human microbial ecology, diversity and function. The field of paleomicrobiology, study of ancient human microbiome, is powered by modern techniques of Next Generation Sequencing (NGS), which allows extracting microbial genomic data directly from archaeological sample of interest. One of the major techniques is 16S rRNA gene sequencing, by which certain 16S rRNA gene hypervariable regions are being amplified and sequenced. However, some limitations of this method exist including the taxonomic precision and efficacy of different regions used. The aim of this study was to evaluate the phylogenetic sensitivity of different 16S rRNA gene hypervariable regions for microbiome studies in the archaeological samples. Towards this aim, archaeological bone samples and corresponding soil samples from each burial environment were collected in Medieval cemeteries in Latvia. The Ion 16S™ Metagenomics Kit targeting different 16S rRNA gene hypervariable regions was used for library construction (Ion Torrent technologies). Sequenced data were analysed by using appropriate bioinformatic techniques; alignment and taxonomic representation was done using Mothur program. Sequences of most abundant genus were further aligned to E. coli 16S rRNA gene reference sequence using MEGA7 in order to identify the hypervariable region of the segment of interest. Our results showed that different hypervariable regions had different discriminatory power depending on the groups of microbes, as well as the nature of samples. On the basis of our results, we suggest that wider range of primers used can provide more accurate recapitulation of microbial communities in archaeological samples. Acknowledgements. This work was supported by the ERAF grant Nr. 1.1.1.1/16/A/101.

Keywords: 16S rRNA gene, ancient human microbiome, archaeology, bioinformatics, genomics, microbiome, molecular biology, next-generation sequencing

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Authors: Maryam Salehi, Gholamreza Bonyadinejad

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The application of agricultural plastic products like mulch, greenhouse covers, and silage films is increasing due to their economic benefits in providing an early and better-quality harvest. In 2015, the 4 million tons (valued a 10.6 million USD) global market for agricultural plastic films was estimated to grow by 5.6% per year through 2030. Despite the short-term benefits provided by plastic products, their long-term sustainability issues and negative impacts on soil health are not well understood. After their removal from the field, some plastic residuals remain in the soil. Plastic residuals in farmlands may fragment to small particles called microplastics (d<5mm). The microplastics' exposure to solar radiation could alter their surface chemistry and make them susceptible to fragmentation. Thus, this study examined the photodegradation of low density polyethylene as the model microplastics that are released to the agriculture farmland. The variation of plastic’s surface chemistry, morphology, and bulk characteristics were studied after accelerated UV-A radiation experiments and sampling from an agricultural field. The Attenuated Total Reflectance Fourier Transform Spectroscopy (ATR-FTIR) and X-ray Photoelectron Spectroscopy (XPS) demonstrated the formation of oxidized surface functional groups onto the microplastics surface due to the photodegradation. The Differential Scanning Calorimetry (DSC) analysis revealed an increased crystallinity for the photodegraded microplastics compared to the new samples. The gel permeation chromatography (GPC) demonstrated the reduced molecular weight for the polymer due to the photodegradation. This study provides an important opportunity to advance understanding of soil pollution. Understanding the plastic residuals’ variations as they are left in the soil is providing a critical piece of information to better estimate the microplastics' impacts on environmental biodiversity, ecosystem sustainability, and food safety.

Keywords: soil health, plastic pollution, sustainability, photodegradation

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Authors: S. Ahmad, C. Yuan, Q. Zhang

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The assorted architectural plasticity of a plant is majorly specified by stooling, a phenomenon tackled by a combination of developmental, environmental and hormonal accelerators of lateral buds. Chrysanthemums (Chrysanthemum morifolium) are one of the most economically important ornamental plants worldwide on the account of having plentiful architectural patterns, diverse shapes and attractive colors. Side branching is the major determinant guaranteeing the consistent demand of cut chrysanthemum in flower industry. Presence of immense number of axillary branches devalues the economic importance of this imperative plant and is a major challenge for mum growers to hold a stake in the cut flower market. Restricting branches to a minimum level, or no branches at all, is the dire need of the day in order to introducing novelty in cut chrysanthemums. Temperature is a potent factor which affects largely the escalation, development of chrysanthemum, and also the genetic expression of various vegetative traits like branching. It affects differently the developmental characteristics and phenotypic expressions of inherent qualities, thereby playing a significant role in differentiating the developmental responses in different cultivars of chrysanthemum. A detailed study pertaining to the affect of temperature on branching in chrysanthemum is a clear lacking throughout the literature on mums. Therefore, searching with temperature as an effective means of reducing side branching to a desired level could be an influencing extension of struggles about how to nullify stooling. This requires plenty of research in order to reveal the extended penetration of temperature in manipulating the genetic control of various important traits like branching, which is a burning issue now a days in producing cut flowers in chrysanthemum. The present review will highlight the impact of temperature on branching control mechanism in chrysanthemum at morpho-physiological, hormonal and molecular levels.

Keywords: branching, chrysanthemum, genetic control, hormonal, morpho-physiological, temperature

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Authors: S. S. Sree Sanker, K. N. Madhusoodanan

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Optical biosensors are dominant alternative for traditional analytical methods, because of their small size, simple design and high sensitivity. Photonic sensing method is one of the recent advancing technology for biosensors. It measures the change in refractive index which is induced by the difference in molecular interactions due to the change in concentration of the analyte. Glucose is an aldosic monosaccharide, which is a metabolic source in many of the organisms. The terahertz waves occupies the space between infrared and microwaves in the electromagnetic spectrum. Terahertz waves are expected to be applied to various types of sensors for detecting harmful substances in blood, cancer cells in skin and micro bacteria in vegetables. We have designed glucose sensors using silicon based 1D and 2D photonic crystal pillar arrays in terahertz frequency range. 1D photonic crystal has rectangular pillars with height 100 µm, length 1600 µm and width 50 µm. The array period of the crystal is 500 µm. 2D photonic crystal has 5×5 cylindrical pillar array with an array period of 75 µm. Height and diameter of the pillar array are 160 µm and 100 µm respectively. Two samples considered in the work are blood and glucose solution, which are labelled as sample 1 and sample 2 respectively. The proposed sensor detects the concentration of glucose in the samples from 0 to 100 mg/dL. For this, the crystal was irradiated with 0.3 to 3 THz waves. By analyzing the obtained S parameter, the refractive index of the crystal corresponding to the particular concentration of glucose was measured using the parameter retrieval method. Refractive indices of the two crystals decreased gradually with the increase in concentration of glucose in the sample. For 1D photonic crystals, a gradual decrease in refractive index was observed at 1 THz. 2D photonic crystal showed this behavior at 2 THz. The proposed sensor was simulated using CST Microwave studio. This will enable us to develop a model which can be used to characterize a glucose sensor. The present study is expected to contribute to blood glucose monitoring.

Keywords: CST microwave studio, glucose sensor, photonic crystal, terahertz waves

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Authors: Xin Li, Yan-Rong Guo, Jin-Fang Lin, Yi Feng, Håkan Billig, Ruijin Shao

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Background: Young women with polycystic ovary syndrome (PCOS) have a high risk of developing endometrial carcinoma. There is a need for the development of new medical therapies that can reduce the need for surgical intervention so as to preserve the fertility of these patients. The aim of the study was to describe and discuss cases of PCOS and insulin resistance (IR) women with early endometrial carcinoma while being co-treated with Diane-35 and metformin. Methods: Five PCOS-IR women who were scheduled for diagnosis and therapy for early endometrial carcinoma were recruited. The hospital records and endometrial pathology reports were reviewed. All patients were co-treated with Diane-35 and metformin for 6 months to reverse the endometrial carcinoma and preserve their fertility. Before, during, and after treatment, endometrial biopsies and blood samples were obtained and oral glucose tolerance tests were performed. Endometrial pathology was evaluated. Body weight (BW), body mass index (BMI), follicle-stimulating hormone (FSH), luteinizing hormone (LH), total testosterone (TT), sex hormone-binding globulin (SHBG), free androgen index (FAI), insulin area under curve (IAUC), and homeostasis model assessment of insulin resistance (HOMA-IR) were determined. Results: Clinical stage 1a, low grade endometrial carcinoma was confirmed before treatment. After 6 months of co-treatment, all patients showed normal epithelia. No evidence of atypical hyperplasia or endometrial carcinoma was found. Co-treatment resulted in significant decreases in BW, BMI, TT, FAI, IAUC, and HOMA-IR in parallel with a significant increase in SHBG. There were no differences in the FSH and LH levels after co-treatment. Conclusions: Combined treatment with Diane-35 and metformin has the potential to revert the endometrial carcinoma into normal endometrial cells in PCOS-IR women. The cellular and molecular mechanisms behind this effect merit further investigation.

Keywords: PCOS, progesterone resistance, insulin resistance, steroid hormone receptors, endometrial carcinoma

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Authors: Beatriz Botella-Gil, Patricio Martínez-Barco, Lea Canales

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The Internet and ICT are an integral element of and omnipresent in our daily lives. Technologies have changed the way we see the world and relate to it. The number of companies in the ICT sector is increasing every year, and there has also been an increase in the work that occurs online, from sending e-mails to the way companies promote themselves. In social life, ICT’s have gained momentum. Social networks are useful for keeping in contact with family or friends that live far away. This change in how we manage our relationships using electronic devices and social media has been experienced differently depending on the age of the person. According to currently available data, people are increasingly connected to social media and other forms of online communication. Therefore, it is no surprise that violent content has also made its way to digital media. One of the important reasons for this is the anonymity provided by social media, which causes a sense of impunity in the victim. Moreover, it is not uncommon to find derogatory comments, attacking a person’s physical appearance, hobbies, or beliefs. This is why it is necessary to develop artificial intelligence tools that allow us to keep track of violent comments that relate to violent events so that this type of violent online behavior can be deterred. The objective of our research is to create a guide for detecting and recording violent messages. Our annotation guide begins with a study on the problem of violent messages. First, we consider the characteristics that a message should contain for it to be categorized as violent. Second, the possibility of establishing different levels of aggressiveness. To download the corpus, we chose the social network Twitter for its ease of obtaining free messages. We chose two recent, highly visible violent cases that occurred in Spain. Both of them experienced a high degree of social media coverage and user comments. Our corpus has a total of 633 messages, manually tagged, according to the characteristics we considered important, such as, for example, the verbs used, the presence of exclamations or insults, and the presence of negations. We consider it necessary to create wordlists that are present in violent messages as indicators of violence, such as lists of negative verbs, insults, negative phrases. As a final step, we will use automatic learning systems to check the data obtained and the effectiveness of our guide.

Keywords: human language technologies, language modelling, offensive language detection, violent online content

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Authors: Juan C. Reyes, Linnette Rodríguez, Héctor Villanueva, Jorge Vázquez, Ivonne Rivera

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On July 2020, a private non-profit community health center (HealthProMed) that serves people without a medical insurance plan or with limited resources in one of the most populated areas in San Juan, Puerto Rico, implemented a COVID-19 case investigation and contact-tracing surveillance system. Nursing personnel at the health center completed a computerized case investigation form that was translated, adapted, and modified from CDC’s Patient Under Investigation (PUI) Form. Between July 13, 2020, and March 17, 2022, a total of 9,233 SARS-CoV-2 tests were conducted at the health center, 16.9% of which were classified as confirmed cases (positive molecular test) and 27.7% as probable cases (positive serologic test). Most of the confirmed cases were females (60.0%), under 20 years old (29.1%), and living in their homes (59.1%). In the 14 days before the onset of symptoms, 26.3% of confirmed cases reported going to the supermarket, 22.4% had contact with a known COVID-19 case, and 20.7% went to work. The symptoms most commonly reported were sore throat (33.4%), runny nose (33.3%), cough (24.9%), and headache (23.2%). The most common preexisting medical conditions among confirmed cases were hypertension (19.3%), chronic lung disease including asthma, emphysema, COPD (13.3%), and diabetes mellitus (12.8). Multiple logistic regression analysis revealed that patients who used alcohol frequently during the last two weeks (OR=1.43; 95%CI: 1.15-1.77), those who were in contact with a positive case (OR=1.58; 95%CI: 1.33-1.88) and those who were obese (OR=1.82; 95%CI: 1.24-2.69) were significantly more likely to be a confirmed case after controlling for sociodemographic variables. Implementing a case investigation and contact-tracing component at community health centers can be of great value in the prevention and control of COVID-19 at the community level and could be used in future outbreaks.

Keywords: community health center, Puerto Rico, risk factors, SARS-CoV-2

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Authors: Sidra Shaw, Sarenna Shaw, Chae Joon Lee, Irimpan Mathews, Eric Koehn

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One of the biggest public health concerns of our time is increasing antimicrobial resistance. As of 2019, the CDC has documented more than 2.8 million serious antibiotic resistant infections in the United States. Currently, antibiotic resistant infections are directly implicated in over 750,000 deaths per year globally. On our current trajectory, British economist Jim O’Neill predicts that by 2050, an additional 10 million people (about half the population of New York) will die annually due to drug resistant infections. As a result, new biochemical pathways must be targeted to generate next generation antibiotic drugs that will be effective against drug resistant bacteria. One enticing target is the biosynthesis of DNA within bacteria, as few drugs interrupt this essential life process. Thymidylate synthase enzymes are essential for life as they catalyze the synthesis of a DNA building block, 2′-deoxythymidine-5′-monophosphate (dTMP). In humans, the thymidylate synthase enzyme (TSase) has been shown to be distinct from the flavin-dependent thymidylate synthase (FDTS) produced by many pathogenic bacteria. TSase and FDTS have distinct structures and mechanisms of catalysis, which should allow selective inhibition of FDTS over human TSase. Currently, C. diff is one of the most antibiotic resistant bacteria, and no drugs that target thymine biosynthesis exist for C. diff. Here we present the initial biochemical characterization of FDTS from C. diff. Specifically, we examine enzyme kinetics and binding features of this enzyme to determine the nature of interaction with ligands/inhibitors and understand the molecular mechanism of catalysis. This research will provide more insight into the targetability of the C. diff FDTS enzyme for novel antibiotic drugs.

Keywords: flavin-dependent thymidylate synthase, FDTS, clostridioides difficile, C. diff, antibiotic resistance, DNA synthesis, enzyme kinetics, binding features

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Authors: Bindu I. Somarajan, Viney Gupta, Gagandeep Kaur Walia, Jasbir Kaur, Sunil Kumar, Shikha Gupta, Abadh K. Chaurasia, Dinesh Gupa, Abhinav Kaushik, Aditi Mehta, Vipin Gupta, Arundhati Sharma

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Background: Juvenile onset primary open angle glaucoma (JOAG), affects individuals under the age of 40 years. Studies on a few families of JOAG, that led to the discovery of the Myocilin gene, reported the disease to have an autosomal dominant pattern of inheritance. However, sporadic forms of JOAG been seen to be more common in some populations. Most pathological homozygous mutations in the CYP1B1 gene associated with JOAG have been seen among sporadic cases. Given the higher prevalence of sporadic JOAG cases in our population, we aimed to look for common mutations E229K and R368H, the two most common variants in the CYP1B1 gene associated with glaucoma. Objective: To determine the frequency and evaluate genotype phenotype correlation of CYP1B1 E229K and R368H mutations in a cohort of 120 sporadic Juvenile open angle glaucoma patients.Methods: Unrelated JOAG patients whose first degree relatives had been examined and found to be unaffected were included in the study. The patients and their parents were screened for E229K and R368H mutations. The phenotypic characteristics were compared between probands with and with out these mutations by SPSS v16. Results: Out of 120 JOAG patients included in the study, the E229K mutation was seen in 9 probands (7.5%) and R368H in 7 (5.8%). The average age of onset of the disease (p=0.3) and the highest untreated IOP (p=0.4) among those carrying mutations was not significantly different from those who did not have these mutations. The proportion of probands with angle dysgenesis among those with E229K and R368H mutations was 70% (11 out of 16) in comparison to 65% (67 out of 104) of those who did not harbour these mutations (p=0.56). Similarly the probands with moderate to high myopia among those with E229K and R368H mutations was 20% (3 out of 16) in comparison to 18% (18 out of 104) of those who did not harbour these mutations(p=0.59). Conclusion: The frequency of E229K and R368H mutations of the CYP1B1 gene is low even among sporadic JOAG patients. Moreover there is no clinical correlation between the presence of these mutations and disease severity

Keywords: CYP1B1, gene, IOP, JOAG, mutation

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Authors: Murali Aarthy, Sanjeev Kumar Singh

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High risk human papillomaviruses are highly associated with the carcinoma of the cervix and the other genital tumors. Cervical cancer develops through the multistep process in which increasingly severe premalignant dysplastic lesions called cervical intraepithelial neoplastic progress to invasive cancer. The oncoprotein E7 of human papillomavirus expressed in the lower epithelial layers drives the cells into S-phase creating an environment conducive for viral genome replication and cell proliferation. The replication of the virus occurs in the terminally differentiating epithelium and requires the activation of cellular DNA replication proteins. To date, no suitable drug molecule is available to treat HPV infection whereas identification of potential drug targets and development of novel anti-HPV chemotherapies with unique mode of actions are expected. Hence, our present study aimed to identify the potential inhibitors analogous to EGCG, a green tea molecule which is considered to be safe to use for mammalian systems. A 3D similarity search on the natural small molecule library from natural product database using EGCG identified 11 potential hits based on their similarity score. The structure based docking strategies were implemented in the potential hits and the key interacting residues of protein with compounds were identified through simulation studies and binding free energy calculations. The conformational changes between the apoprotein and the complex were analyzed with the simulation and the results demonstrated that the dynamical and structural effects observed in the protein were induced by the compounds and indicated the dominance to the oncoprotein. Overall, our study provides the basis for the structural insights of the identified potential hits and EGCG and hence, the analogous compounds identified can be potent inhibitors against the HPV 16 E7 oncoprotein.

Keywords: EGCG, oncoprotein, molecular dynamics simulation, analogues

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Authors: Swati Tomar, Sunil Kumar Gupta

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Anammox is a promising and cost effective alternative to conventional treatment systems that facilitates direct oxidation of ammonium nitrogen under anaerobic conditions with nitrite as an electron acceptor without addition of any external carbon sources. The present study investigates the process kinetics of laboratory scale anammox hybrid reactor (AHR) which combines the dual advantages of attached and suspended growth. The performance & behaviour of AHR was studied under varying hydraulic retention time (HRTs) and nitrogen loading rate (NLRs). The experimental unit consisted of 4 numbers of 5L capacity anammox hybrid reactor inoculated with mixed seed culture containing anoxic and activated sludge. Pseudo steady state (PSS) ammonium and nitrite removal efficiencies of 90.6% and 95.6%, respectively, were achieved during acclimation phase. After establishment of PSS, the performance of AHR was monitored at seven different HRTs of 3.0, 2.5, 2.0, 1.5, 1.0, 0.5 and 0.25 d with increasing NLR from 0.4 to 4.8 kg N/m3d. The results showed that with increase in NLR and decrease in HRT (3.0 to 0.25 d), AHR registered appreciable decline in nitrogen removal efficiency from 92.9% to 67.4 %, respectively. The HRT of 2.0 d was considered optimal to achieve substantial nitrogen removal of 89%, because on further decrease in HRT below 1.5 days, remarkable decline in the values of nitrogen removal efficiency were observed. Analysis of data indicated that attached growth system contributes an additional 15.4 % ammonium removal and reduced the sludge washout rate (additional 29% reduction). This enhanced performance may be attributed to 25% increase in sludge retention time due to the attached growth media. Three kinetic models, namely, first order, Monod and Modified Stover-Kincannon model were applied to assess the substrate removal kinetics of nitrogen removal in AHR. Validation of the models were carried out by comparing experimental set of data with the predicted values obtained from the respective models. For substrate removal kinetics, model validation revealed that Modified Stover-Kincannon is most precise (R2=0.943) and can be suitably applied to predict the kinetics of nitrogen removal in AHR. Lawrence and McCarty model described the kinetics of bacterial growth. The predicted value of yield coefficient and decay constant were in line with the experimentally observed values.

Keywords: anammox, kinetics, modelling, nitrogen removal, sludge wash out rate, AHR

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Authors: Memoona Ramzan, Bushra Tabassum, Anwar Khan, Muhammad Tariq, Mudassar Fareed Awan, Idrees Ahmad Nasir, Zahida Qamar, Naila Shahid, Tayyab Husnain

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Biological control is a novel approach being used in crop protection nowadays. Bacteria like Bacillus and Pseudomonas are reported for this purpose and few of their products are commercially available too. Rhizosphere and phyllosphere of healthy cotton plants were used as a source to isolate bacteria capable of exhibiting properties worthy for selection as biocontrol agent. For this purpose all isolated strains were screened for the activities like phosphate solubilization, Indole acetic acid (IAA) production and biocontrol against fungi. Two strains S1HL3 and S1HL4 showed phosphate solubilization and IAA production simultaneously while two other JS2HR4 and JS3HR2 were good inhibitors of fungal pathogens. Through biochemical and molecular characterization these bacteria were identified as P. aeruginosa, Burkholderia and Bacillus respectively. In green house trials of these isolates against Cotton leaf curl virus (CLCuV), seven treatments including individual bacterial isolate and consortia were included. Treated plants were healthy as compared to control plants in which upto 74% CLCuV symptomatic plants exist. Maximum inhibition of CLCuV was observed in T7 treated plants where viral load was only 0.4% as compared to control where viral load was upto 74%. This treatment consortium included Bacillus and Pseudomonas isolates; S1HL3, S1HL4, JS2HR4 and JS3HR2. Principal Component Biplot depicted highly significant correlation between percentage viral load and the disease incidence.

Keywords: cotton leaf curl virus, biological control, bacillus, pseudomonas

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Authors: Anika Chebrolu

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Mono-targeted drugs can be of limited efficacy against complex diseases. Recently, multi-target drug design has been approached as a promising tool to fight against these challenging diseases. However, the scope of current computational approaches for multi-target drug design is limited. DeepLig presents a de-novo drug discovery platform that uses reinforcement learning to generate and optimize novel, potent, and multitargeted drug candidates against protein targets. DeepLig’s model consists of two networks in interplay: a generative network and a predictive network. The generative network, a Stack- Augmented Recurrent Neural Network, utilizes a stack memory unit to remember and recognize molecular patterns when generating novel ligands from scratch. The generative network passes each newly created ligand to the predictive network, which then uses multiple Graph Attention Networks simultaneously to forecast the average binding affinity of the generated ligand towards multiple target proteins. With each iteration, given feedback from the predictive network, the generative network learns to optimize itself to create molecules with a higher average binding affinity towards multiple proteins. DeepLig was evaluated based on its ability to generate multi-target ligands against two distinct proteins, multi-target ligands against three distinct proteins, and multi-target ligands against two distinct binding pockets on the same protein. With each test case, DeepLig was able to create a library of valid, synthetically accessible, and novel molecules with optimal and equipotent binding energies. We propose that DeepLig provides an effective approach to design multi-targeted drug therapies that can potentially show higher success rates during in-vitro trials.

Keywords: drug design, multitargeticity, de-novo, reinforcement learning

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