Search results for: protein-ligand interactions

Authors: Alessandra Turini Bolsoni-Silva, Sonia Regina Loureiro

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It is important to evaluate such variables simultaneously and differentiating types of behavior problems: internalizing, externalizing and with comorbidity of internalizing and externalizing. The objective was to compare, correlate and predict teacher educational practices (educational social skills and negative practices) and children's behaviors (social skills and behavior problems) of children with internalizing, externalizing and combined internalizing and externalizing problems, controlling variables of child (gender and education). A total of 262 children were eligible to compose the participants, considering preschool age from 3 to 5 years old (n = 109) and school age from 6 to 11 (n = 153) years old, and their teachers who were distributed, in designs case-control, non-clinical, with internalizing, externalizing problems and internalizing and externalizing comorbidity, using the Teacher's Report Form (TRF) as a criterion. The instruments were applied with the teachers, after consent from the parents/guardians: a) Teacher’s Report Form (TRF); b) Educational Social Skills Interview Guide for Teachers (RE-HSE-Pr); (c) Socially Skilled Response Questionnaire – Teachers (QRSH-Pr). The data were treated by univariate and multivariate analyses, proceeding with comparisons, correlations and predictions regarding the outcomes of children with and without behavioral problems, considering the types of problems. As main results stand out: (a) group comparison studies: in the Inter group there is emphasis on behavior problems in affection interactions, which does not happen in the other groups; as for positive practices, they discriminate against groups with externalizing and combined problems and not in internalizing ones, positive educational practices – hse are more frequent in the G-Exter and G-Inter+Exter groups; negative practices differed only in the G-Exter and G-Inter+Exter groups; b) correlation studies: it can be seen that the Inter+Exter group presents a greater number of correlations in the relationship between behavioral problems/complaints and negative practices and between children's social skills and positive practices/contexts; c) prediction studies: children's social skills predict internalizing, externalizing and combined problems; it is also verified that the negative practices are in the multivariate model for the externalizing and combined ones. This investigation collaborates in the identification of risk and protective factors for specific problems, helping in interventions for different problems.

Keywords: development, educational practices, social skills, behavior problems, teacher

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Authors: Kamila Irena Szpunar

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The central idea of the study is considered from two perspectives. The first perspective includes the interpersonal relationships formed by coach and athlete. Another perspective is connected with motivational environment which is created by the coach in team. This study will show the interplay between the perceived motivational climate created by the coach and the interpersonal dynamics between coaches and athletes. It is important because it will supply knowledge of the interpersonal conditions that can foster adaptive or maladaptive behavior in sport conditions. It also ensures implications for understanding how the perceived motivational atmosphere in a team is manifested at the level of coach – athlete relationship and interactions. The primary purpose of the study was to identify the association between coach-athlete relationship and athletes' perception of the motivational climate in team sports. The secondary purposes examined the differences between female and male athletes in perceiving of the motivational climate and the coach athlete-relationship. To check coach-athlete relationship Polish translation of The Coach-Athlete Relationship Questionnaire will be used. It measures athletes' perceptions of coach- athlete relationship defined by 3+1 Cs conceptual model of the coach-athlete relationship. From this model were used three constructs such as closeness (feelings of trust, respect etc.), commitment (thoughts about the future of the relationship), and complementarity (co-operative interactions during practice sessions). To check perceived motivational climate will be used Polish translation of The Perceived Motivational Climate in Sport Questionnaire-2 (PMCSQ-2). PMCSQ-2 was created to assess athletes' perceptions of the motivational climates in their teams. The questionnaire includes two general dimensions, the perceived task-involving climate and the perceived ego-involving climate; each contains three subscales. To check the associations between elements the motivational climate and coach-athlete relationship was used canonical correlation analysis. Student's t-test was used to check gender differences in athletes' perceptions of the motivational climate and the coach-athlete relationship. The findings suggest that in Polish athletes' perceptions of the coach-athlete relationship have motivational significance and that there are gender differences between female and male athletes in both variables – coach-athlete relationship and kind of motivational climate. According to the author's knowledge, such kind of study has not been conducted in Polish conditions before and is the first study on the subject of the motivational climate and the coach-athlete relationship in Poland. Information from this study can be useful for the development of interventions for enhancing the quality of coach- athlete relationship and its associated outcomes connected with motivational climate.

Keywords: coach-athlete relationship, ego-involving climate, motivational climate, task-involving climate

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Authors: Nicola Menga, Giuseppe Carbone

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Although contact mechanics has been widely focused on the study of contacts between half-space, it has been recently pointed out that in presence of finite thickness elastic layers the results of the contact problem show significant difference in terms of the main contact quantities (e.g. contact area, penetration, mean pressure, etc.). Actually, there exist a wide range of industrial application demanding for this kind of studies, such as seals leakage prediction or pressure-sensitive coatings for electrical applications. In this work, we focus on the contact between a rigid profile and an elastic layer of thickness h confined under two different configurations: rigid constrain and applied uniform pressure. The elastic problem at hand has been formalized following Green’s function method and then numerically solved by means of a matrix inversion. We study different contact conditions, both considering and neglecting adhesive interactions at the interface. This leads to different solution techniques: Adhesive contacts equilibrium solution is found, in term of contact area for given penetration, making stationary the total free energy of the system; whereas, adhesiveless contacts are addressed defining an equilibrium criterion, again on the contact area, relying on the fracture mechanics stress intensity factor KI. In particular, we make the KI vanish at the edges of the contact area, as peculiar for adhesiveless elastic contacts. The results are obtained in terms of contact area, penetration, and mean pressure for both adhesive and adhesiveless contact conditions. As expected, in the case of a uniform applied pressure the slab turns out much more compliant than the rigidly constrained one. Indeed, we have observed that the peak value of the contact pressure, for both the adhesive and adhesiveless condition, is much higher for the rigidly constrained configuration than in the case of applied uniform pressure. Furthermore, we observed that, for little contact area, both systems behave the same and the pull-off occurs at approximately the same contact area and mean contact pressure. This is an expected result since in this condition the ratio between the layers thickness and the contact area is very high and both layer configurations recover the half-space behavior where the pull-off occurrence is mainly controlled by the adhesive interactions, which are kept constant among the cases.

Keywords: contact mechanics, adhesion, friction, thick layer

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Authors: Satoshi Nishimura

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Although much information has been garnered from the genomes of humans and mice, it remains difficult to extend that information to explain physiological and pathological phenomena. This is because the processes underlying life are by nature stochastic and fluctuate with time. Thus, we developed novel "in vivo molecular imaging" method based on single and two-photon microscopy. We visualized and analyzed many life phenomena, including common adult diseases. We integrated the knowledge obtained, and established new models that will serve as the basis for new minimally invasive therapeutic approaches.

Keywords: two photon microscope, intravital visualization, thrombus, artery

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Authors: Riana V. Ramanantsalama, Aristide Andrianarimisa, Achille P. Raselimanana, Steven M. Goodman

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Few details are available on the consumption of ectoparasites, specifically bat flies (Diptera: Nycteribiidae and Streblidae), by their chiropteran hosts while grooming. Such details could provide information on the dynamics of host-parasite interactions. This study presents data on ectoparasite ingestion rates for an endemic Malagasy fruit bat (Pteropodidae: Rousettus madagascariensis) occupying a cave day roost colony in northern Madagascar. Using quantified behavioral analyses, grooming and associated ingestion rates were measured from infrared videos taken in close proximity to day-roosting bats. The recorded individual bats could be visually identified to age (adult, juvenile) and sex (male, female), allowing analyses of the proportion of time these different classes allocated to consuming ectoparasites via auto-grooming (self) or allo-grooming (intraspecific) per 10 min video recording session. These figures could then be extrapolated to estimates of individual daily consumption rates. Based on video recordings, adults spent significantly more time auto-grooming and allo-grooming than juveniles. The latter group was not observed consuming ectoparasites. Grooming rates and the average number of ectoparasites consumed per day did not differ between adult males and females. The mean extrapolated number consumed on a daily basis for individual adults was 37 ectoparasites. When these figures are overlaid on the estimated number of adult Rousettus occurring at the roost site during the dry season, the projected daily consumption rate was 57,905 ectoparasites. To the best knowledge of the authors of this study, the details presented here represent the first quantified data on bat consumption rates of their ectoparasites, specifically dipterans. These results provide new insights into host-parasite predation dynamics. More research is needed to explore the mechanism zoonotic diseases isolated from bat flies might be transmitted to their bat hosts, specifically those pathogens that can be communicated via an oral route.

Keywords: diptera, host-parasite interactions, Madagascar, nycteribiidae, pteropodidae, Rousettus madagascariensis

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Authors: Enrique González Pendás, Vidal Pérez Hernández, Jorge Ferro Díaz, Nelson Careaga Pendás

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The investigation is carried out on the Protected Area of San Ubaldo, toward the interior of an open pinegrove with palm trees in a dry plainness of quar zitic sands, belonging to the Floristic Managed Reservation San Ubaldo-Sabanalamar, Guane, Pinar del Río, Cuba. This area is characterized by drastic seasonal variations, high temperatures and water evaporation, strong solar radiation, with sandy soils of almost pure quartz, which are very acid and poor in nutrients. The objective of the present work is to determine evidence of facilitation and its relationship with the structure and composition of plant communities in these peculiar ecosystems. For this study six lineal parallel transepts of 100 m are traced, in those, a general recording of the flora is carried out. To establish which plants act as nurses, is taken into account a height over 1 meter, canopy over 1.5 meter and the occurrence of several species under it. Covering was recorded using the line intercept method; the medium values of species richness for the taxa under nurses is compared with those that are located in open spaces among them. Then, it is determined which plants are better recruiter of other species (better nurses). An experiment is made to measure and compare some parameters in pine seedlings under the canopy of the Byrsonima crassifolia (L.) Kunth. and in open spaces, also the number of individuals is counted by species to calculate the frequency and total abundance in the study area. As a result, it is offered an up-to-date floristic list, a phylogenetic tree of the plant community showing a high phylodiversity, it is proven that the medium values of species richness and abundance of species under the nurses, is significantly superior to those occurring in open spaces. Furthermore, by means of phylogenetic trees it is shown that the species which cohabit under the nurses are not phylogenetically related. The former results are cited evidences of facilitation among plants, as well as it is one more time shown the importance of the nurse effect in preserving plant diversity on extreme environments.

Keywords: facilitation, nurse plants, positive interactions, quarzitic sands

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Authors: Abdoulaye Maihatchi Ahamed, Zubin Arora, Benjamin Swobada, Jean-yves Lansot, Alexandre Chagnes

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Lithium-ion battery (LiB) is the technology of choice in the development of electric vehicles. But there are still many challenges, including the development of positive electrode materials exhibiting high cycle ability, high energy density, and low environmental impact. For this latter, LiBs must be manufactured in a circular approach by developing the appropriate strategies to reuse and recycle them. Presently, the recycling of LiBs is carried out by the pyrometallurgical route, but more and more processes implement or will implement the hydrometallurgical route or a combination of pyrometallurgical and hydrometallurgical operations. After producing the black mass by mineral processing, the hydrometallurgical process consists in leaching the black mass in order to uptake the metals contained in the cathodic material. Then, these metals are extracted selectively by liquid-liquid extraction, solid-liquid extraction, and/or precipitation stages. However, liquid-liquid extraction combined with precipitation/crystallization steps is the most implemented operation in the LiB recycling process to selectively extract copper, aluminum, cobalt, nickel, manganese, and lithium from the leaching solution and precipitate these metals as high-grade sulfate or carbonate salts. Liquid-liquid extraction consists in contacting an organic solvent and an aqueous feed solution containing several metals, including the targeted metal(s) to extract. The organic phase is non-miscible with the aqueous phase. It is composed of an extractant to extract the target metals and a diluent, which is usually aliphatic kerosene produced from the petroleum industry. Sometimes, a phase modifier is added in the formulation of the extraction solvent to avoid the third phase formation. The extraction properties of the diluent do not depend only on the chemical structure of the extractant, but it may also depend on the nature of the diluent. Indeed, the interactions between the diluent can influence more or less the interactions between extractant molecules besides the extractant-diluent interactions. Only a few studies in the literature addressed the influence of the diluent on the extraction properties, while many studies focused on the effect of the extractants. Recently, new low-carbon footprint aliphatic diluents were produced by catalytic dearomatisation and distillation of bio-based oil. This study aims at investigating the influence of the nature of the diluent on the extraction properties of three extractants towards cobalt, nickel, manganese, copper, aluminum, and lithium: Cyanex®272 for nickel-cobalt separation, DEHPA for manganese extraction, and Acorga M5640 for copper extraction. The diluents used in the formulation of the extraction solvents are (i) low-odor aliphatic kerosene produced from the petroleum industry (ELIXORE 180, ELIXORE 230, ELIXORE 205, and ISANE IP 175) and (ii) bio-sourced aliphatic diluents (DEV 2138, DEV 2139, DEV 1763, DEV 2160, DEV 2161 and DEV 2063). After discussing the effect of the diluents on the extraction properties, this conference will address the development of a low carbon footprint process based on the use of the best bio-sourced diluent for the production of high-grade cobalt sulfate, nickel sulfate, manganese sulfate, and lithium carbonate, as well as metal copper.

Keywords: diluent, hydrometallurgy, lithium-ion battery, recycling

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Authors: Szu-Hua Wang, Yi-Wen Chen

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Urban ecosystems are complex coupled human-environment systems. They contain abundant natural resources for producing natural assets and attract urban assets to consume natural resources for urban development. Urban ecosystems provide several ecosystem services, including provisioning services, regulating services, cultural services, and supporting services. Rapid global climate change makes urban ecosystems and their ecosystem services encountering various natural disasters. Lots of natural disasters have occurred around the world under the constant changes in the frequency and intensity of extreme weather events in the past two decades. In Taiwan, hydrological disasters have been paid more attention due to the potential high sensitivity of Taiwan’s cities to climate change, and it impacts. However, climate change not only causes extreme weather events directly but also affects the interactions among human, ecosystem services and their dynamic feedback processes indirectly. Therefore, this study adopts a systematic method, solar energy synthesis, based on the concept of the eco-energy analysis. The Taipei area, the most densely populated area in Taiwan, is selected as the study area. The changes of ecosystem services between 2015 and Typhoon Soudelor have been compared in order to investigate the impacts of extreme precipitation events on ecosystem services. The results show that the forest areas are the largest contributions of energy to ecosystem services in the Taipei area generally. Different soil textures of different subsystem have various upper limits of water contents or substances. The major contribution of ecosystem services of the study area is natural hazard regulation provided by the surface water resources areas. During the period of Typhoon Soudelor, the freshwater supply in the forest areas had become the main contribution. Erosion control services were the main ecosystem service affected by Typhoon Soudelor. The second and third main ecosystem services were hydrologic regulation and food supply. Due to the interactions among ecosystem services, fresh water supply, water purification, and waste treatment had been affected severely.

Keywords: ecosystem, extreme precipitation events, ecosystem services, solar energy synthesis

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Authors: Turgut Ayten, Tayfun Çay

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In the current expropriation of Turkey, the state acquires necessary lands for its investment without permission of the owners and not searching for alternative solutions, so it is determined that neither processor nor processed is not happy. In this study, interactions of enterprises in Turkey are analysed in case the necessary land for public investments are acquired by expropriation purposed land consolidation. Legal basis, positive and negative sides, financial effects to enterprises of this method is evaluated according to Konya Kadınhanı, Kolukısa avenue which is on the Konya-Ankara High-Speed Train Route.

Keywords: expropriation, land consolidation, land consolidation for expropriation purpose, sustainable rural development

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Authors: M. Abdoul-Hakim, A. Zeroual, H. Garmes

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In this work, the reaction of 2-chlorobenzimidazole with two distinct 1,3-dipoles such as benzonitrile N-oxide and an azomethine imine was carried out by DFT at the B3LYP/6-311+G(d, p) level to understand the effect of solvent (MeOH). The results show that MeOH has a significant effect on the evolution of the reaction. The charge transfer interactions n(O) → σ*(C-Cl), n(N)→σ*(C-Cl) and σ(N-C) →σ*(C-Cl) stabilize the transition states in an intramolecular nucleophilic substitution (SNi) step of the imidoyl group. Finally, this study provides a theoretical basis for the design of different polycyclic benzimidazole.

Keywords: azomethine imine, benzonitrile N-oxide, DFT, intramolecular nucleophilic substitution (SNi), polycyclic benzimidazole

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Authors: Dulani Jayasuriya

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This study outlines the developmental steps of a chatbot for administrative purposes of a large undergraduate course. The chatbot is able to handle student queries about administrative details, including assessment deadlines, course documentation, how to navigate the course, group formation, etc. The development window screenshots are that of a free account on the Snatchbot platform such that this can be adopted by the wider public. While only one connection to an answer based on possible keywords is shown here, one needs to develop multiple connections leading to different answers based on different keywords for the actual chatbot to function. The overall flow of the chatbot showing connections between different interactions is depicted at the end.

Keywords: chatbots, education, technology, snatch bot, artificial intelligence

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Authors: Qudsiya Baig

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Empathy yields an unparalleled therapeutic value within patient physician interactions. Medical research is inundated with evidence to support that a physician’s ability to empathise with patients leads to a greater willingness to report symptoms, an improvement in diagnostic accuracy and safety, and a better adherence and satisfaction with treatment plans. Furthermore, the Institute of Medicine states that empathy leads to a more patient-centred care, which is one of the six main goals of a 21st century health system. However, there is a paradox between the theoretical significance of empathy and its presence, or lack thereof, in clinical practice. Recent studies have reported that empathy declines amongst students and physicians over time. The three most impactful contributors to this decline are: (1) disagreements over the definitions of empathy making it difficult to implement it into practice (2) poor consideration or regulation of empathy leading to burnout and thus, abandonment altogether, and (3) the lack of diversity in the curriculum and the influence of medical culture, which prioritises science over patient experience, limiting some physicians from using ‘too much’ empathy in the fear of losing clinical objectivity. These issues were investigated by conducting a fully inductive thematic narrative analysis of patient narratives in the UK to evaluate the behaviours and attitudes that patients associate with empathy. The principal enquiries underpinning this study included uncovering the factors that affected experience of empathy within provider-patient interactions and to analyse their effects on patient care. This research contributes uniquely to this discourse by examining the phenomenon of empathy directly from patients’ experiences, which were systematically extracted from a repository of online patient narratives of care titled ‘CareOpinion UK’. Narrative analysis was specifically chosen as the methodology to examine narratives from a phenomenological lens to focus on the particularity and context of each story. By enquiring beyond the superficial who-whatwhere, the study of narratives prescribed meaning to illness by highlighting the everyday reality of patients who face the exigent life circumstances created by suffering, disability, and the threat of life. The following six themes were found to be the most impactful in influencing the experience of empathy: dismissive behaviours, judgmental attitudes, undermining patients’ pain or concerns, holistic care and failures and successes of communication or language. For each theme there were overarching themes relating to either a failure to understand the patient’s perspective or a success in taking a person-centred approach. An in-depth analysis revealed that a lack of empathy was greatly associated with an emotive-cognitive imbalance, which disengaged physicians with their patients’ emotions. This study hereby concludes that competent providers require a combination of knowledge, skills, and more importantly empathic attitudes to help create a context for effective care. The crucial elements of that context involve (a) identifying empathy clues within interactions to engage with patients’ situations, (b) attributing a perspective to the patient through perspective-taking and (c) adapting behaviour and communication according to patient’s individual needs. Empathy underpins that context, as does an appreciation of narrative, and the two are interrelated.

Keywords: empathy, narratives, person-centred, perspective, perspective-taking

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Authors: Fadhl Alakwaa

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One of the sustainable goals of the system biology is understanding gene-gene interactions. Hence, gene regulatory networks (GRN) need to be constructed for understanding the disease ontology and to reduce the cost of drug development. To construct gene regulatory from gene expression we need to overcome many challenges such as data denoising and dimensionality. In this paper, we develop an integrated system to reduce data dimension and remove the noise. The generated network from our system was validated via available interaction databases and was compared to previous methods. The result revealed the performance of our proposed method.

Keywords: gene regulatory network, biclustering, denoising, system biology

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Authors: Richa Dhingra, Monika, Manav Malhotra, Tilak Raj Bhardwaj, Neelima Dhingra

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5-Alpha-reductases (5AR), a membrane bound, NADPH dependent enzyme and convert male hormone testosterone (T) into more potent androgen dihydrotestosterone (DHT). DHT is the required for the development and function of male sex organs, but its overproduction has been found to be associated with physiological conditions like Benign Prostatic Hyperplasia (BPH). Thus the inhibition of 5ARs could be a key target for the treatment of BPH. In present study, 2D and 3D Quantitative Structure Activity Relationship (QSAR) pharmacophore models have been generated for 5AR based on known inhibitory concentration (IC₅₀) values with extensive validations. The four featured 2D pharmacophore based PLS model correlated the topological interactions (–OH group connected with one single bond) (SsOHE-index); semi-empirical (Quadrupole2) and physicochemical descriptors (Mol. wt, Bromines Count, Chlorines Count) with 5AR inhibitory activity, and has the highest correlation coefficient (r² = 0.98, q² =0.84; F = 57.87, pred r² = 0.88). Internal and external validation was carried out using test and proposed set of compounds. The contribution plot of electrostatic field effects and steric interactions generated by 3D-QSAR showed interesting results in terms of internal and external predictability. The well validated 2D Partial Least Squares (PLS) and 3D k-nearest neighbour (kNN) models were used to search novel 5AR inhibitors with different chemical scaffold. To gain more insights into the molecular mechanism of action of these steroidal derivatives, molecular docking and in silico absorption, distribution, metabolism, and excretion (ADME) studies were also performed. Studies have revealed the hydrophobic and hydrogen bonding of the ligand with residues Alanine (ALA) 63A, Threonine (THR) 60A, and Arginine (ARG) 456A of 4AT0 protein at the hinge region. The results of QSAR, molecular docking, in silico ADME studies provide guideline and mechanistic scope for the identification of more potent 5-Alpha-reductase inhibitors (5ARI).

Keywords: 5α-reductase inhibitor, benign prostatic hyperplasia, ligands, molecular docking, QSAR

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Authors: Fady Tawakol

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BitCoin is a decentralized cryptocurrency that can be used without the need of traditional central banks to accomplish any e-commerce trade. The use of such currency could facilitate new economic interactions and linkages. However, without effective and efficient regulations, cryptocurrency transactions are mostly used by criminals to commit crimes such as money laundering, theft, and blackmailing. And because law is one step behind technological developments, this paper discusses the importance of regulations and supervision for the BitCoin-system, to provide unified regulatory solutions for our digital future in the Middle East. It will provide a detailed analysis of the legal nature of BitCoin along with, its regulation with respect to criminal and civil law.

Keywords: BitCoin, financial protection, crypto currency, money laundering

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Authors: Olusola Omolola Olafuyi, Michael Coleman, Raj Kumar Singh Badhan

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Introduction: Malaria in pregnancy has morbidity and mortality implication on both mother and unborn child. Piperaquine (PQ) based antimalarial treatment is emerging as a choice antimalarial for pregnant women in the face of resistance to current antimalarial treatment recommendation in pregnancy. Physiological and biochemical changes in pregnant women may affect the pharmacokinetics of the antimalarial drug in these. In malaria endemic regions other infectious diseases like HIV/AIDs are prevalent. Pregnant women who are co-infected with malaria and HIV/AID are at even more greater risk of death not only due to complications of the diseases but also due to drug-drug interactions (DDIs) between antimalarials (AMT) and antiretroviral (ARVs). In this study, physiologically based pharmacokinetic (PBPK) modelling was used to investigate the effect of physiological and biochemical changes on the impact of ARV mediated DDIs in pregnant women in three countries. Method: A PBPK model for PQ was developed on SimCYP® using published physicochemical and pharmacokinetic data of PQ from literature, this was validated in three customized population groups from Thailand, Sudan and Papua New Guinea with clinical data. Validation of PQ model was also done in presence of interaction with efavirenz (pre-validated on SimCYP®). Different albumin levels and pregnancy stages was simulated in the presence of interaction with standard doses of efavirenz and ritonavir. PQ day 7 concentration of 30ng/ml was used as the efficacy endpoint for PQ treatment.. Results: The median day 7 concentration of PQ remained virtually consistent throughout pregnancy and were satisfactory across the three population groups ranging from 26-34.1ng/ml; this implied the efficacy of PQ throughout pregnancy. DDI interaction with ritonavir and efavirenz resulted in modest effect on the day 7 concentrations of PQ with AUCratio ranging from 0.56-0.8 and 1.64-1.79 for efavirenz and ritonavir respectively over 10-40 gestational weeks, however, a reduction in human serum albumin level reflective of severe malaria resulted in significantly reduced the number of subjects attaining the PQ day 7 concentration in the presence of both DDIs. The model demonstrated that the DDI between PQ and ARV in pregnant women with different malaria severities can alter the pharmacokinetic of PQ.

Keywords: antiretroviral, malaria, piperaquine, pregnancy, physiologically-based pharmacokinetics

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Authors: Jorge Ferro-Diaz, Lazaro Marquez-Llauger, Jose Alberto Camejo-Lamas, Lazaro Marquez-Govea

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The invasion of Scaevola sericea Vahl (Goodeniaceae) in Cuba is a recent process, this exotic invasive species was reported for the first time, in the national territory, by 2008. S. sericea is native to the coasts around the Indian Ocean and western Pacific, common on sandy beaches; it has expanded rapidly around the planet by either natural or anthropic causes, mainly due to its use in hotel gardening. Cuba is highly vulnerable to the colonization of these species, mainly due to tropical hurricanes which have increased in the last decades; it also affects other native species such as Tournefortia gnaphalodes (L.) R. Br. (Boraginaceae) that show invasive manifestations because of the unbalanced state of demographic processes of littoral vegetation, which has been studied by authors during the last 10 years. The fast development of Cuban tourism has encouraged the use of exotic species in gardening that invade large sectors of sandy coasts. Taking into account the importance of assessing the impacts dimensions and adopting effective control measures, a monitoring program for the invasion of S. sericea in Cuba was undertaken. The program has been implemented since 2013 and the main objective was to identify invasive patterns and interactions with other native species of coastal vegetation. This experience also aimed to validate the design and propose a standardized monitoring protocol to be applied throughout the country. In the Cuban territory, 12 sites were chosen, where there were established 24 permanent plots of 100 m2; measurements were taken twice a year taking into consideration variables such as abundance, plant height, soil cover, flora and companion vegetation, density and frequency; other physical variables of the beaches were also measured. Similarly, for associated individuals of T. gnaphalodes, the same variables were measured. The results of these first four years allowed us to document patterns of S. sericea invasion, highlighting the use of adventitious roots to enhance their colonization, and to characterize demographic indicators, ecosystem affections, and interactions with native plants. A density-dependent relationship with T. gnaphalodes was documented, finding a controlling effect on S. sericea, so that a manipulation experiment was applied to evaluate possible management actions to be incorporated in the Plans of the protected areas involved. With these results, it was concluded, for the evaluated sites, that S. sericea has had an invasion dynamics ruled by effects of coastal dynamics, more intense in beaches with affectations to the native vegetation, and more controlled in beaches with more preserved vegetation. It was found that when S. sericea is established, the mechanism that most reinforces its invasion is the use of adventitious roots, used to expand the patches and colonize beach sectors. It was also found that when the density of T. gnaphalodes increases, it detains the expansion of S. sericea and reduces its colonization possibilities, behaving as a natural controller of its biological invasion. The results include a proposal of a new Monitoring Protocol for Scaevola sericea in Cuba, with the possibility of extending its implementation to other countries in the region.

Keywords: biological invasion, exotic invasive species, plant interactions, Scaevola sericea

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Authors: Sakshi Gupta, Seema Joshi

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Thiosemicarbazones (TSCs) have garnered significant attention in coordination chemistry due to their versatile coordination modes and pharmacological properties. Mixed ligand complexes of TSCs represent a promising area of research, offering enhanced antimicrobial activities compared to their parent compounds. This review provides an overview of the synthesis, characterization, and antimicrobial properties of mixed ligand complexes incorporating thiosemicarbazones. The synthesis of mixed ligand complexes typically involves the reaction of a metal salt with TSC ligands and additional ligands, such as nitrogen- or oxygen-based ligands. Various transition metals, including copper, nickel, and cobalt, have been employed to form mixed ligand complexes with TSCs. Characterization techniques such as spectroscopy, X-ray crystallography, and elemental analysis are commonly utilized to confirm the structures of these complexes. One of the key advantages of mixed ligand complexes is their enhanced antimicrobial activity compared to pure TSC compounds. The synergistic effect between the TSC ligands and additional ligands contributes to increased efficacy, possibly through improved metal-ligand interactions or enhanced membrane permeability. Furthermore, mixed ligand complexes offer the potential for selective targeting of microbial species while minimizing toxicity to mammalian cells. This selectivity arises from the specific interactions between the metal center, TSC ligands, and biological targets within microbial cells. Such targeted antimicrobial activity is crucial for developing effective treatments with minimal side effects. Moreover, the versatility of mixed ligand complexes allows for the design of tailored antimicrobial agents with optimized properties. By varying the metal ion, TSC ligands, and additional ligands, researchers can fine-tune the physicochemical properties and biological activities of these complexes. This tunability opens avenues for the development of novel antimicrobial agents with improved efficacy and reduced resistance. In conclusion, mixed ligand complexes of thiosemicarbazones represent a promising class of compounds with potent antimicrobial activities. Further research in this field holds great potential for the development of novel therapeutic agents to combat microbial infections effectively.

Keywords: metal complex, thiosemicarbazones, mixed ligand, selective targeting, antimicrobial activity

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Authors: Meaghan Bowman

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Soldiers are taught about the importance of effective communication with repetition of the phrase, “Communication is key.” They receive training in preparing for, and carrying out, interactions between foreign and domestic leaders to gain crucial information about a mission. These interactions are known as Key Leader Engagements (KLEs). For the training of KLEs, doctrine mandates the skills needed to conduct these “engagements” such as how to: behave appropriately, identify key leaders, and employ effective strategies. Army officers in training learn how to confront leaders, what information to gain, and how to ask questions respectfully. Unfortunately, soldiers rarely learn how to formulate questions optimally. Since less complex questions are easier to understand, we hypothesize that semantic complexity affects content understanding, and that age and education levels may have an effect on one’s ability to form paraphrases and judge their quality. In this study, we looked at paraphrases of queries as well as judgments of both the paraphrases’ naturalness and their semantic similarity to the query. Queries were divided into three complexity categories based on the number of relations (the first number) and the number of knowledge graph edges (the second number). Two crowd-sourced tasks were completed by Amazon volunteer participants, also known as turkers, to answer the research questions: (i) Are more complex queries harder to paraphrase and judge and (ii) Do age and education level affect the ability to understand complex queries. We ran statistical tests as follows: MANOVA for query understanding and two-way ANOVA to understand the relationship between query complexity and education and age. A probe of the number of given-level queries selected for paraphrasing by crowd-sourced workers in seven age ranges yielded promising results. We found significant evidence that age plays a role and marginally significant evidence that education level plays a role. These preliminary tests, with output p-values of 0.0002 and 0.068, respectively, suggest the importance of content understanding in a communication skill set. This basic ability to communicate, which may differ by age and education, permits reproduction and quality assessment and is crucial in training soldiers for effective participation in KLEs.

Keywords: engagement, key leader, paraphrasing, query complexity, understanding

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Authors: Sajewicz-Krukowska Joanna, Domańska-Blicharz Katarzyna, Tarasiuk Karolina, Marzec-Kotarska Barbara

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Astroviral infections pose a significant problem in the poultry industry, leading to multiple adverse effects such as decreased egg production, breeding disorders, poor weight gain, and even increased mortality. Commonly observed chicken astrovirus (CAstV) was recently reported to be responsible for "white chicks syndrome" associated with increased embryo/chick mortality. The CAstV-mediated pathogenesis in chicken occurs due to complex interactions between the infectious pathogen and the immune system. Many aspects of CAstV-chicken interactions remain unclear, and there is no information available regarding gene expression changes in the chicken's spleen in response to CAstV infection. We aimed to investigate the molecular background triggered by CAstV infection. Ten 21-day-old SPF White Leghorn chickens were divided into two groups of 5 birds each. One group was inoculated with CAstV, and the other was used as the negative control. On 4th dpi, spleen samples were collected and immediately frozen at -70°C for RNA isolation. We analysed transcriptional profiles of the chickens' spleens at the 4th day following infection using RNA-seq to establish differentially expressed genes (DEGs). The RNA-seq findings were verified by quantitative real-time PCR (qRT-PCR). A total of 31959 transcripts were identified in response to CAstV infection. Eventually 45 DEGs (p-value<0.05; Log2Foldchange>1)were recognized in the spleen after CAstV infection (26 upregulated DEGs and 19 downregulated DEGs). qRT-PCR performed on 4 genes (IFIT5, OASL, RASD1, DDX60) confirmed RNAseq results. Top differentially expressed genes belonged to novel putative IFN-induced CAstV restriction factors. Most of the DEGs were associated with RIG-I–like signalling pathway or, more generally, with an innate antiviral response(upregulated: BLEC3, CMPK2, IFIT5, OASL, DDX60, IFI6, and downregulated: SPIK5, SELENOP, HSPA2, TMEM158, RASD1, YWHAB). The study provided a global analysis of host transcriptional changes that occur during CAstV infection in vivo and proved the cell cycle in the spleen and immune signalling in chickens were predominantly affected upon CAstV infection.

Keywords: chicken astrovirus, CastV, RNA-seq, transcriptome, spleen

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Authors: Sanaz Farhangi, Habib Alipour

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The main objective of this paper is to explore how social media as a critical platform would increase the interactions between the tourism sector and stakeholders. Nowadays, human interactions through social media in many areas, especially in tourism, provide various experiences and information that users share and discuss. Organizations and firms can gain customer loyalty through social media platforms, albeit consumers' negative image of the product or services. Such a negative image can be reduced through constant communication between produces and consumers, especially with the availability of the new technology. Therefore, effective management of customer relationships in social media creates an extraordinary opportunity for organizations to enhance value and brand loyalty. In this study, we seek to develop a conceptual model for addressing factors such as social media, SCRM, and customer engagement affecting brand loyalty and diminish co-destruction. To support this model, we scanned the relevant literature using a comprehensive category of ideas in the context of marketing and customer relationship management. This will allow exploring whether there is any relationship between social media, customer engagement, social customer relationship management (SCRM), co-destruction, and brand loyalty. SCRM has been explored as a moderating factor in the relationship between customer engagement and social media to secure brand loyalty and diminish co-destruction of the company’s value. Although numerous studies have been conducted on the impact of social media on customers and marketing behavior, there are limited studies for investigating the relationship between SCRM, brand loyalty, and negative e-WOM, which results in the reduction of the co-destruction of value by customers. This study is an important contribution to the tourism and hospitality industry in orienting customer behavior in social media using SCRM. This study revealed that through social media platforms, management can generate discussion and engagement about the product and services, which facilitates customers feeling in an appositive way towards the firm and its product. Study has also revealed that customers’ complaints through social media have a multi-purpose effect; it can degrade the value of the product, but at the same time, it will motivate the firm to overcome its weaknesses and correct its shortcomings. This study has also implications for the managers and practitioners, especially in the tourism and hospitality sector. Future research direction and limitations of the research were also discussed.

Keywords: brand loyalty, co-destruction, customer engagement, SCRM, tourism and hospitality

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Authors: Madelaine Venzon, Dany S. S. L. Amaral, André L. Perez, Natália S. Diaz, Juliana A. Martinez Chiguachi, Maira C. M. Fonseca, James D. Harwood, Angelo Pallini

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Integrating strategies of sustainable crop production and promoting the provisioning of ecological services on farms and within rural landscapes is a challenge for today’s agriculture. Habitat management, through increasing vegetational diversity, enhances heterogeneity in agroecosystems and has the potential to improve the recruitment of natural enemies of pests, which promotes biological control services. In tropical agroecosystems, however, there is a paucity of information pertaining to the resources provided by associated plants and their interactions with natural enemies. The maintenance of non-crop plants integrated into and/or surrounding crop fields provides the farmer with a low-investment option to enhance biological control. We carried out field experiments in chili pepper agroecosystems with small stakeholders located in the Zona da Mata, State of Minas Gerais, Brazil, from 2011 to 2015 where we assessed: (a) whether non-crop plants within and around chili pepper fields affect the diversity and abundance of aphidophagous species; (b) whether there are direct interactions between non-crop plants and aphidophagous arthropods; and (c) the importance of non-crop plant resources for survival of Coccinellidae and Chrysopidae species. Aphidophagous arthropods were dominated by Coccinellidae, Neuroptera, Syrphidae, Anthocoridae and Araneae. These natural enemies were readily observed preying on aphids, feeding on flowers or extrafloral nectaries and using plant structures for oviposition and/or protection. Aphid populations were lower on chili pepper fields associated with non-crop plants that on chili pepper monocultures. Survival of larvae and adults of different species of Coccinellidae and Chrysopidae on non-crop resources varied according to the plant species. This research provides evidence that non-crop plants in chili pepper agroecosystems can affect aphid abundance and their natural enemy abundance and survival. It is also highlighting the need for further research to fully characterize the structure and function of plant resources in these and other tropical agroecosystems. Financial support: CNPq, FAPEMIG and CAPES (Brazil).

Keywords: Conservation biological control, aphididae, Coccinellidae, Chrysopidae, plant diversification

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Authors: Mateen A Khan, Taj Mohammad, Md. Imtaiyaz Hassan

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Alzheimer’s disease is characterized by the accumulation of the processing products of the amyloid beta peptide cleaved by amyloid precursor protein (APP). Iron increases the synthesis of amyloid beta peptides, which is why iron is present in Alzheimer's disease patients' amyloid plaques. Iron misregulation in the brain is linked to the overexpression of APP protein, which is directly related to amyloid-β aggregation in Alzheimer’s disease. The APP 5'-UTR region encodes a functional iron-responsive element (IRE) stem-loop that represents a potential target for modulating amyloid production. Targeted regulation of APP gene expression through the modulation of 5’-UTR sequence function represents a novel approach for the potential treatment of AD because altering APP translation can be used to improve both the protective brain iron balance and provide anti-amyloid efficacy. The molecular docking analysis of APP IRE RNA with eukaryotic translation initiation factors yields several models exhibiting substantial binding affinity. The finding revealed that the interaction involved a set of functionally active residues within the binding sites of eIF4F. Notably, APP IRE RNA and eIF4F interaction were stabilized by multiple hydrogen bonds with residues of APP IRE RNA and eIF4F. It was evident that APP IRE RNA exhibited a structural complementarity that tightly fit within binding pockets of eIF4F. The simulation studies further revealed the stability of the complexes formed between RNA and eIF4F, which is crucial for assessing the strength of these interactions and subsequent roles in the pathophysiology of Alzheimer’s disease. In addition, MD simulations would capture conformational changes in the IRE RNA and protein molecules during their interactions, illustrating the mechanism of interaction, conformational change, and unbinding events and how it may affect aggregation propensity and subsequent therapeutic implications. Our binding studies correlated well with the translation efficiency of APP mRNA. Overall, the outcome of this study suggests that the genomic modification and/or inhibiting the expression of amyloid protein by targeting APP IRE RNA can be a viable strategy to identify potential therapeutic targets for AD and subsequently be exploited for developing novel therapeutic approaches.

Keywords: Alzheimer's disease, Protein-RNA interaction analysis, molecular docking simulations, conformational dynamics, binding stability, binding kinetics, protein synthesis.

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Authors: Shveta Bathla, Preeti Rawat, Sudarshan Kumar, Rubina Baithalu, Jogender Singh Rana, Tushar Kumar Mohanty, Ashok Kumar Mohanty

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Pregnancy is a complex process which includes series of events such as fertilization, formation of blastocyst, implantation of embryo, placental formation and development of fetus. The success of these events depends on various interactions which are synchronized by endocrine interaction between a receptive dam and competent embryo. These interactions lead to change in expression of hormones and proteins. But till date no protein biomarker is available which can be used to detect successful completion of these events. We employed quantitative proteomics approach to develop putative serological biomarker which has diagnostic applicability for early detection of pregnancy in cows. For this study, sera were collected from control (non-pregnant, n=6) and pregnant animals on successive days of pregnancy (7, 19, 45, n=6). The sera were subjected to depletion for removal of albumin using Norgen depletion kit. The tryptic peptides were labeled with iTRAQ. The peptides were pooled and fractionated using bRPLC over 80 min gradient. Then 12 fractions were injected to nLC for identification and quantitation in DDA mode using ESI. Identification using Mascot search revealed 2056 proteins out of which 352 proteins were differentially expressed. Twenty proteins were upregulated and twelve proteins were down-regulated with fold change > 1.5 and < 0.6 respectively (p < 0.05). The gene ontology studies of DEPs using Panther software revealed that majority of proteins are actively involved in catalytic activities, binding and enzyme regulatory activities. The DEP'S such as NF2, MAPK, GRIPI, UGT1A1, PARP, CD68 were further subjected to pathway analysis using KEGG and Cytoscape plugin Cluego that showed involvement of proteins in successful implantation, maintenance of pluripotency, regulation of luteal function, differentiation of endometrial macrophages, protection from oxidative stress and developmental pathways such as Hippo. Further efforts are continuing for targeted proteomics, western blot to validate potential biomarkers and development of diagnostic kit for early pregnancy diagnosis in cows.

Keywords: bRPLC, Cluego, ESI, iTRAQ, KEGG, Panther

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Authors: M. H. Ahmadi, A. Mortazavi, H. Zarei

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Several authors have described the main mechanism of formation of cracks in the segment lining during the construction of tunnels with tunnel boring machines. A comprehensive analysis of segmental lining joints may help to guarantee a safe construction during Tunneling and serviceable stages. The most frequent types of segment damage are caused by a condition of uneven segment matching due to contact deficiencies. This paper investigated the interaction mechanism of precast concrete lining joints in tunnels. The Discrete Element Method (DEM) was used to analyze a typical segmental lining model consisting of six segment rings. In the analyses, typical segmental lining design parameters of the Ghomrood water conveyance tunnel, Iran were employed in the study. In the conducted analysis, the worst-case scenario of loading faced during the boring of Ghomrood tunnel was considered. This was associated with the existence of a crushed zone dipping at 75 degree at the location of the key segment. In the analysis, moreover, the effect of changes in horizontal stress ratio on the loads on the segment was assessed. The boundary condition associated with K (ratio of the horizontal to the vertical stress) values of 0.5, 1, 1.5 and 2 were applied to the model and separate analysis was conducted for each case. Important parameters such as stress, moments, and displacements were measured at joint locations and the surrounding rock. Accordingly, the segment joint interactions were assessed and analyzed. Moreover, rock mass properties of the Ghomrood in Ghom were adopted. In this study, the load acting on segments joints are included a crushed zone stratum force that intersect tunnel with 75 slopes in the location of the key segment, gravity force of segments and earth pressures. A numerical investigation was used for different coefficients of stress concentration of 0.5, 1, 1.5, 2 and different geological conditions of saturated crushed zone under the critical scenario. The numerical results also demonstrate that maximum bending moments in longitudinal joints occurred for crushed zone with the weaken strengths (Sandstone). Besides that, increasing the load in segment-stratum interfaces affected radial stress in longitudinal joints and finally the opening of joints occurred.

Keywords: joint, interface, segment, contact

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Authors: Sinethemba Yakobi, Lindiwe Zuma, Ofentse Pooe

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Gonococcal infections present a notable public health issue, and the major approach for treatment involves using β-lactam antibiotics that specifically target penicillin-binding protein 2 (PBP2) in Neisseria gonorrhoeae. This study examines the influence of flavonoids, namely rutin, on the structural changes of PBP2 in both penicillin-resistant (FA6140) and penicillin-susceptible (FA19) strains. The research clarifies the structural effects of particular mutations, such as inserting an aspartate residue at position 345 (Asp-345a) in the PBP2 protein. The strain FA6140, which is resistant to penicillin, shows specific changes that lead to a decrease in penicillin binding. These mutations, namely P551S and F504L, significantly impact the pace at which acylation occurs and the stability of the strain under high temperatures. Molecular docking analyses investigate the antibacterial activities of rutin and other phytocompounds, emphasizing its exceptional binding affinity and potential as an inhibitor of PBP2. Quercetin and protocatechuic acid have encouraging antibacterial effectiveness, with quercetin displaying characteristics similar to those of drugs. Molecular dynamics simulations offer a detailed comprehension of the interactions between flavonoids and PBP2, highlighting rutin's exceptional antioxidant effects and strong affinity for the substrate binding site. The study's wider ramifications pertain to the pressing requirement for antiviral treatments in the context of the ongoing COVID-19 epidemic. Flavonoids have a strong affinity for binding to PBP2, indicating their potential as inhibitors to impair cell wall formation in N. gonorrhoeae. Ultimately, this study provides extensive knowledge on the interactions between proteins and ligands, the dynamics of the structure, and the ability of flavonoids to combat penicillin-resistant N. gonorrhoeae bacteria. The verified simulation outcomes establish a basis for creating potent inhibitors and medicinal therapies to combat infectious illnesses.

Keywords: phytochemicals, penicillin-binding protein 2, gonococcal infection, ligand-protein interaction, binding energy, neisseria gonorrhoeae FA19, neisseria gonorrhoeae FA6140, flavonoids

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Authors: Adenike Adesanya, Nonthaphat Wong, Xiang-Yun Lan, Shea Ping Yip, Chien-Ling Huang

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Background: The most challenging mutation of the oncokinase BCR-ABL protein T315I, which is commonly known as the “gatekeeper” mutation and is notorious for its strong resistance to almost all tyrosine kinase inhibitors (TKIs), especially imatinib. Therefore, this study aims to identify T315I-dependent downstream microRNA (miRNA) pathways associated with drug resistance in chronic myeloid leukemia (CML) for prognostic and therapeutic purposes. Methods: T315I-carrying K562 cell clones (K562-T315I) were generated by the CRISPR-Cas9 system. Imatinib-treated K562-T315I cells were subjected to small RNA library preparation and next-generation sequencing. Putative lncRNA-miRNA-mRNA networks were analyzed with (i) DESeq2 to extract differentially expressed miRNAs, using Padj value of 0.05 as cut-off, (ii) STarMir to obtain potential miRNA response element (MRE) binding sites of selected miRNAs on lncRNA H19, (iii) miRDB, miRTarbase, and TargetScan to predict mRNA targets of selected miRNAs, (iv) IntaRNA to obtain putative interactions between H19 and the predicted mRNAs, (v) Cytoscape to visualize putative networks, and (vi) several pathway analysis platforms – Enrichr, PANTHER and ShinyGO for pathway enrichment analysis. Moreover, mitochondria isolation and transcript quantification were adopted to determine the new mechanism involved in T315I-mediated resistance of CML treatment. Results: Verification of the CRISPR-mediated mutagenesis with digital droplet PCR detected the mutation abundance of ≥80%. Further validation showed the viability of ≥90% by cell viability assay, and intense phosphorylated CRKL protein band being detected with no observable change for BCR-ABL and c-ABL protein expressions by Western blot. As reported by several investigations into hematological malignancies, we determined a 7-fold increase of H19 expression in K562-T315I cells. After imatinib treatment, a 9-fold increment was observed. DESeq2 revealed 171 miRNAs were differentially expressed K562-T315I, 112 out of these miRNAs were identified to have MRE binding regions on H19, and 26 out of the 112 miRNAs were significantly downregulated. Adopting the seed-sequence analysis of these identified miRNAs, we obtained 167 mRNAs. 6 hub miRNAs (hsa-let-7b-5p, hsa-let-7e-5p, hsa-miR-125a-5p, hsa-miR-129-5p, and hsa-miR-372-3p) and 25 predicted genes were identified after constructing hub miRNA-target gene network. These targets demonstrated putative interactions with H19 lncRNA and were mostly enriched in pathways related to cell proliferation, senescence, gene silencing, and pluripotency of stem cells. Further experimental findings have also shown the up-regulation of mitochondrial transcript and lncRNA MALAT1 contributing to the lncRNA-miRNA-mRNA networks induced by BCR-ABL T315I mutation. Conclusions: Our results have indicated that lncRNA-miRNA regulators play a crucial role not only in leukemogenesis but also in drug resistance, considering the significant dysregulation and interactions in the K562-T315I cell model generated by CRISPR-Cas9. In silico analysis has further shown that lncRNAs H19 and MALAT1 bear several complementary miRNA sites. This implies that they could serve as a sponge, hence sequestering the activity of the target miRNAs.

Keywords: chronic myeloid leukemia, imatinib resistance, lncRNA-miRNA-mRNA, T315I mutation

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Authors: A. Beril Tugrul

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Demand on production and thereby the global need of energy is growing continuously. Each country has different trends on energy demand and supply according to their geopolitical and geographical locations, underground reserves, weather conditions and level of industrialization. Conventional energy resources such as oil, gas and coal –in other words fossil resources- remain dominant on primary energy supply in spite of causing of environmental problems. Energy supply and demand securities are essential within the energy importing and exporting countries. This concept affected all sectors, but especially impressed on political aspects of the countries and also global economic views.

Keywords: energy policy, energy economics, energy strategy, global trends, petro-dollar recycling

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Authors: Bernt O. Myrvold

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Lignosulfonates (LS) find widespread use as dispersants, binders, anti-oxidants, and fillers. In most of these applications LS is used in formulation together with a number of other components. To better understand the interactions between LS and water and possibly other components in a formulation, the Hansen solubility parameters have been determined for some LS. The Hansen solubility parameter splits the total solubility parameter into three components, the dispersive, polar and hydrogen bonding part. The Hansen solubility parameter was determined by comparing the solubility in a number of solvents and solvent mixtures. We have found clear differences in the solubility parameters, with softwood LS being closer to water than hardwood LS.

Keywords: Hansen solubility parameter, lignosulfonate (LS), solubility, solvent

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Authors: Zuzana Tatarkova, Ivana Pilchova, Michal Cibulka, Martin Kolisek, Peter Racay, Peter Kaplan

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Introduction: Normal functioning of mitochondria is crucial for cardiac performance. Mitochondria undergo mitophagy and biogenesis, and mitochondrial proteins are subject to extensive post-translational modifications. The state of mitochondrial homeostasis reflects overall cellular fitness and longevity. Perturbed mitochondria produce less ATP, release greater amounts of reactive molecules, and are more prone to apoptosis. Therefore mitochondrial turnover is an integral aspect of quality control in which dysfunctional mitochondria are selectively eliminated through mitophagy. Currently, the progressive deterioration of physiological functions is seen as accumulation of modified/damaged proteins with limiting regenerative ability and disturbance of such affected protein-protein communication throughout aging in myocardial cells. Methodologies: For our study was used immunohistochemistry, biochemical methods: spectrophotometry, western blotting, immunodetection as well as more sophisticated 2D electrophoresis and mass spectrometry for evaluation protein-protein interactions and specific post-translational modification. Results and Discussion: Mitochondrial stress response to reactive species was evaluated as electron transport chain (ETC) complexes, redox-active molecules, and their possible communication. Protein-protein interactions revealed a strong linkage between age and ETC protein subunits. Redox state was strongly affected in senescent mitochondria with shift in favor of more pro-oxidizing condition within cardiomyocytes. Acute myocardial ischemia and ischemia-reperfusion (IR) injury affected ETC complexes I, II and IV with no change in complex III. Ischemia induced decrease in total antioxidant capacity, MnSOD, GSH and catalase activity with recovery in some extent during reperfusion. While MnSOD protein content was higher in IR group, activity returned to 95% of control. Nitric oxide is one of the biological molecules that can out compete MnSOD for superoxide and produce peroxynitrite. This process is faster than dismutation and led to the 10-fold higher production of nitrotyrosine after IR injury in adult with higher protection in senescent ones. 2D protein profiling revealed 140 mitochondrial proteins, 12 of them with significant changes after IR injury and 36 individual nitrotyrosine-modified proteins further identified by mass spectrometry. Linking these two groups, 5 proteins were altered after IR as well as nitrated, but only one showed massive nitration per lowering content of protein after IR injury in adult. Conclusions: Senescent cells have greater proportion of protein content, which might be modulated by several post-translational modifications. If these protein modifications are connected to functional consequences and protein-protein interactions are revealed, link may lead to the solution. Assume all together, dysfunctional proteostasis can play a causative role and restoration of protein homeostasis machinery is protective against aging and possibly age-related disorders. This work was supported by the project VEGA 1/0018/18 and by project 'Competence Center for Research and Development in the field of Diagnostics and Therapy of Oncological diseases', ITMS: 26220220153, co-financed from EU sources.

Keywords: aging heart, mitochondria, proteomics, redox state

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