Search results for: molecular recognition

Authors: Imran Muhammad

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The main cause of infectious disease in the modern world is Mycobacterium Tuberculosis (MT). To combat tuberculosis, new and efficient drugs are an urgent need in the modern world. Schif bases are potent for their biological pharmacophore activity. Thus we selected different Vanillin-based Schiff bases for their binding activity against target enzymes of Mycobacterium tuberculosis that is (DprE1 (decaprenyl phosphoryl-β-D-ribose 2′-epimerase), and DNA gyrase subunit-A), using molecular docking. We evaluate the inhibition potential, interaction, and binding mode of these compounds with the target enzymes.

Keywords: schiff bases, tuberculosis, DNA gyrase, DprE1, docking

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Authors: Samy Madbouly

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The relaxation behavior of biorenewable castor oil-based polyurethane-lignin thin films synthesized in homogenous waterborne dispersions was investigated as a function of concentration at different temperatures and frequencies using broadband dielectric relaxation spectroscopy (BDRS). The molecular dynamics of the glass relaxation process and the local relaxation process of the PU-LS thin films were studied over a wide range of temperatures (-70 to 30 ℃) and frequencies (5 × 10−2 to 0.5 × 107 Hz) for different lignin concentration. Four relaxation processes have been observed namely; ?-, β-, γ-relaxations and ionic conductivity for pure castor oil-based PU and castor oil-lignin-based PU thin films at different temperatures and frequencies ranges. The Vogel-Fulcher-Tammann equation was found to be well described the temperature dependence of the characteristic relaxation times of the ?-relaxation process. However, on the other hand, the molecular dynamics of both β- and γ-relaxation processes were given by the Arrhenius equation. The incorporation of lignin into the castor oil-based PU significantly increased the glass transition temperature and primitivity of the thin films. In addition, the broadness, intensity, and molecular dynamics of the only observed ?-relaxation process were found to be strongly dependent on lignin concentration.

Keywords: castor oil, lignin, polyurethane, dielectric, dispersions

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Authors: Mera-Martínez Daniela

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Dendropsophus minutus, is a species distributed in South America including the slopes of the Andes, the Amazon basin, forests of southeastern Brazil and in Guyana where tropical forests are characteristic. The relationship of amphibians found in this locality is evidenced by molecular markers, with the objective of analyzing if the geographic distance is influencing the structure of the populations of D. minutus in Guyana; we analyzed 65 sequences from the 3 localities of Guyana where haplotype networks, Mantel Test and phylogeny were realized to know the influence. It was evidenced that there is a haplotypic difference in the locality of Guyana compared to Suriname and French Guyana, but this does not have a correlation with the geographic distance, but this one can be influenced by the conditions of the places.

Keywords: phylogeography, Dendropsophus, geographic distance, molecular markers

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Authors: Thushel Jayaweera

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In performance evaluation literature, there has been no investigation indicating the impact of job characteristics, working conditions and motivation on the job performance among the hotel workers in Britain. This study tested the relationship between working conditions (physical and psychosocial working conditions) and job performance (task and contextual performance) with motivators (e.g. recognition, achievement, the work itself, the possibility for growth and work significance) as the mediating variable. A total of 254 hotel workers in 25 hotels in Bristol, United Kingdom participated in this study. Working conditions influenced job performance and motivation moderated the relationship between working conditions and job performance. Poor workplace conditions resulted in decreasing employee performance. The results point to the importance of motivators among hotel workers and highlighted that work be designed to provide recognition and sense of autonomy on the job to enhance job performance of the hotel workers. These findings have implications for organizational interventions aimed at increasing employee job performance.

Keywords: hotel workers, working conditions, motivation, job characteristics, job performance

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Authors: Van Tran Thi Thuy, Dukjoon Kim

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A series of pH- and thermosensitive poly(N-isopropyl acrylamide-co-acrylic acid) were synthesized by radical polymerization and grafted on poly succinimide backbones. The poly succinimide derivatives synthesized were coated on iron oxide magnetic nanoparticles for potential applications in drug delivery systems with theranostic and molecular imaging. The structure of polymer shell was confirmed by FT-IR, H-NMR spectroscopies. Its thermal behavior was tested by UV-Vis spectroscopy. The particle size and its distribution are measured by dynamic light scattering (DLS) and transmission electron microscope (TEM). The mean diameter of the core-shell structure is from 20 to 80 nm.

Keywords: magnetic, nano, PNIPAM, polysuccinimide

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Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

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Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

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Authors: Jianan Sun, Ziwen Ye

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Multidimensional computerized adaptive testing (MCAT) is a popular research topic in psychometrics. It is important for practitioners to clearly know the item-trait patterns of administered items when a test like MCAT is operated. Item-trait pattern recognition refers to detecting which latent traits in a psychological test are measured by each of the specified items. If the item-trait patterns of the replenished items in MCAT item pool are well detected, the interpretability of the items can be improved, which can further promote the abilities of the examinees who attending the MCAT to be accurately estimated. This research explores to solve the item-trait pattern recognition problem of the replenished items in MCAT item pool from the perspective of statistical variable selection. The popular multidimensional item response theory model, multidimensional two-parameter logistic model, is assumed to fit the response data of MCAT. The proposed method uses the least absolute shrinkage and selection operator (LASSO) to detect item-trait patterns of replenished items based on the essential information of item responses and ability estimates of examinees collected from a designed MCAT procedure. Several advantages of the proposed method are outlined. First, the proposed method does not strictly depend on the relative order between the replenished items and the selected operational items, so it allows the replenished items to be mixed into the operational items in reasonable order such as considering content constraints or other test requirements. Second, the LASSO used in this research improves the interpretability of the multidimensional replenished items in MCAT. Third, the proposed method can exert the advantage of shrinkage method idea for variable selection, so it can help to check item quality and key dimension features of replenished items and saves more costs of time and labors in response data collection than traditional factor analysis method. Moreover, the proposed method makes sure the dimensions of replenished items are recognized to be consistent with the dimensions of operational items in MCAT item pool. Simulation studies are conducted to investigate the performance of the proposed method under different conditions for varying dimensionality of item pool, latent trait correlation, item discrimination, test lengths and item selection criteria in MCAT. Results show that the proposed method can accurately detect the item-trait patterns of the replenished items in the two-dimensional and the three-dimensional item pool. Selecting enough operational items from the item pool consisting of high discriminating items by Bayesian A-optimality in MCAT can improve the recognition accuracy of item-trait patterns of replenished items for the proposed method. The pattern recognition accuracy for the conditions with correlated traits is better than those with independent traits especially for the item pool consisting of comparatively low discriminating items. To sum up, the proposed data-driven method based on the LASSO can accurately and efficiently detect the item-trait patterns of replenished items in MCAT.

Keywords: item-trait pattern recognition, least absolute shrinkage and selection operator, multidimensional computerized adaptive testing, variable selection

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Authors: Murat Durucu

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Glaucoma is a condition of irreversible blindness, early diagnosis and appropriate interventions to make the patients able to see longer time. In this study, it addressed that the importance of developing a decision support system for glaucoma diagnosis. Glaucoma occurs when pressure happens around the eyes it causes some damage to the optic nerves and deterioration of vision. There are different levels ranging blindness of glaucoma disease. The diagnosis at an early stage allows a chance for therapies that slows the progression of the disease. In recent years, imaging technology from Heidelberg Retinal Tomography (HRT), Stereoscopic Disc Photo (SDP) and Optical Coherence Tomography (OCT) have been used for the diagnosis of glaucoma. This better accuracy and faster imaging techniques in response technique of OCT have become the most common method used by experts. Although OCT images or HRT precision and quickness, especially in the early stages, there are still difficulties and mistakes are occurred in diagnosis of glaucoma. It is difficult to obtain objective results on diagnosis and placement process of the doctor's. It seems very important to develop an objective decision support system for diagnosis and level the glaucoma disease for patients. By using OCT images and pattern recognition systems, it is possible to develop a support system for doctors to make their decisions on glaucoma. Thus, in this recent study, we develop an evaluation and support system to the usage of doctors. Pattern recognition system based computer software would help the doctors to make an objective evaluation for their patients. It is intended that after development and evaluation processes of the software, the system is planning to be serve for the usage of doctors in different hospitals.

Keywords: decision support system, glaucoma, image processing, pattern recognition

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Authors: K. Ali, M. F. Qamar, M. A. Zaman, M. Younus, I. Khan, S. Ehtisham-ul-Haque, R. Tamkeen, M. I. Rashid, Q. Ali

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This study centers on molecular identification of Haemonchus contortus and isolation of Benz-imidazoles (BZ) resistant strains. Different abattoirs’ of two geographic regions of Punjab (Pakistan) were frequently visited for the collection of worms. Out of 1500 (n=1500) samples that were morphologically confirmed as H. contortus, 30 worms were subjected to molecular procedures for isolation of resistant strains. Resistant worms (n=8) were further subjected to DNA gene sequencing. Bio edit sequence alignment editor software was used to detect the possible mutation, deletion, replacement of nucleotides. Genetic diversity was noticed and genetic variation existing in β-tubulin isotype 1 of the H. contortus population of small ruminants of different regions considered in this study. H. contortus showed three different type of genetic sequences. 75%, 37.5%, 25% and 12.5% of the studied samples showed 100% query cover and identity with isolates and clones of China, UK, Australia and other countries, respectively. Interestingly the neighbor countries such as India and Iran haven’t many similarities with the Pakistani isolates. Thus, it suggests that population density of same genetic makeup H. contortus is scattered worldwide rather than clustering in a single region.

Keywords: Haemonchus contortus, Benzimidazole resistant, β-tubulin-1 gene, abattoirs

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Authors: Sergio Alejandro Cuevas, Catherine Etchebest, Fernando Luis Barroso Da Silva

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The flavivirus genus has several organisms responsible for generating various diseases in humans. Special in Brazil, Zika (ZIKV), Dengue (DENV) and Yellow Fever (YFV) viruses have raised great health concerns due to the high number of cases affecting the area during the last years. Diagnostic is still a difficult issue since the clinical symptoms are highly similar. The understanding of their common structural/dynamical and biomolecular interactions features and differences might suggest alternative strategies towards differential serological diagnostics and therapeutic intervention. Due to their immunogenicity, the primary focus of this study was on the ZIKV, DENV and YFV non-structural proteins 1 (NS1) protein. By means of computational studies, we calculated the main physical chemical properties of this protein from different strains that are directly responsible for the biomolecular interactions and, therefore, can be related to the differential infectivity of the strains. We also mapped the electrostatic differences at both the sequence and structural levels for the strains from Uganda to Brazil that could suggest possible molecular mechanisms for the increase of the virulence of ZIKV. It is interesting to note that despite the small changes in the protein sequence due to the high sequence identity among the studied strains, the electrostatic properties are strongly impacted by the pH which also impact on their biomolecular interactions with partners and, consequently, the molecular viral biology. African and Asian strains are distinguishable. Exploring the interfaces used by NS1 to self-associate in different oligomeric states, and to interact with membranes and the antibody, we could map the strategy used by the ZIKV during its evolutionary process. This indicates possible molecular mechanisms that can explain the different immunological response. By the comparison with the known antibody structure available for the West Nile virus, we demonstrated that the antibody would have difficulties to neutralize the NS1 from the Brazilian strain. The present study also opens up perspectives to computationally design high specificity antibodies.

Keywords: zika, biomolecular interactions, electrostatic interactions, molecular mechanisms

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Authors: Bekkem Chakradhar Reddy, Y. Soni Priya, Mathivanan G., L. K. Joshila Grace, N. Srinivasan, Asha P.

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Currently, there are a lot of problems related to marking attendance in schools, offices, or other places. Organizations tasked with collecting daily attendance data have numerous concerns. There are different ways to mark attendance. The most commonly used method is collecting data manually by calling each student. It is a longer process and problematic. Now, there are a lot of new technologies that help to mark attendance automatically. It reduces work and records the data. We have proposed to implement attendance marking using the latest technologies. We have implemented a system based on face identification and analyzing faces. The project is developed by gathering faces and analyzing data, using deep learning algorithms to recognize faces effectively. The data is recorded and forwarded to the host through mail. The project was implemented in Python and Python libraries used are CV2, Face Recognition, and Smtplib.

Keywords: python, deep learning, face recognition, CV2, smtplib, Dlib.

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Authors: Radoslav Stojchevski, Leonid Poretsky, Dimiter Avtanski

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Proinflammatory cytokines play an important role in cancer initiation and progression by mediating the intracellular communication between the cancer cells and tumor microenvironment. Increased tumor growth causing reduced oxygen concentration and oxygen pressure commonly result in hypoxia. Mechanistically, hypoxia is characterized by stabilization and nuclear translocation of hypoxia-inducible factor 1 alpha (HIF-1α) followed by propagation of molecular pathway cascade involving multiple downstream targets. Cobalt(II) chloride (CoCl₂) is commonly used to mimic hypoxia in experimental conditions since it directly induces the expression of HIF-1α. The aim of the present study was to investigate the in vitro effects and the molecular mechanisms by which hypoxia regulates the cytokine secretory profile of breast cancer cells. As a model for this study, we used several breast cancer cell lines bearing various molecular characteristics and metastatic potential (MDA-MB-231 (clauding low, ER-/PR-/HER²⁻), MCF-7 (luminal A, ER⁺/PR⁺/HER²⁻), and BT-474 (liminal B, ER⁺/PR⁺/HER²⁺)). We demonstrated that breast cancer cells secrete numerous cytokines and cytokine ligands, including interleukins, chemokines, and growth factors. Treatment with CoCl₂significantly modulated the breast cancer cells' cytokine expression in a concentration- and time-dependent manner. These effects were mediated via activation of several signaling pathways (JNK/SAPK1, NF-κB, STAT5A/B, and Erk/MAPK1/2). Taken together, the present data define some of the molecular mechanisms by which hypoxia affects the breast cancer cells' cytokine secretory profile, thus contributing to the development of novel therapies for metastatic breast cancer.

Keywords: breast cancer, cytokines, cobalt(II) chloride (CoCl₂), hypoxia

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Authors: Antonio D. Lee, Steven X. Jiang

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A variety of techniques and methods are available to evaluate cognitive performance in Urban Search and Rescue (USAR) applications. However, traditional cognitive performance evaluation techniques typically incorporate either the conscious or systematic aspect, failing to take into consideration the subconscious or intuitive aspect. This leads to incomplete measures and produces ineffective designs. In order to fill the gaps in past research, this study developed a theoretical framework to facilitate the integration of situation awareness (SA) and intuitive pattern recognition (IPR) to enhance the cognitive performance representation in USAR applications. This framework provides guidance to integrate both SA and IPR in order to evaluate the cognitive performance of the USAR responders. The application of this framework will help improve the system design.

Keywords: cognitive performance, intuitive pattern recognition, situation awareness, urban search and rescue

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Authors: Ksheeraj Sai Vepuri, Nada Attar

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We as humans use words with accompanying visual and facial cues to communicate effectively. Classifying facial emotion using computer vision methodologies has been an active research area in the computer vision field. In this paper, we propose a simple method for facial expression recognition that enhances accuracy. We tested our method on the FER-2013 dataset that contains static images. Instead of using Histogram equalization to preprocess the dataset, we used Unsharp Mask to emphasize texture and details and sharpened the edges. We also used ImageDataGenerator from Keras library for data augmentation. Then we used Convolutional Neural Networks (CNN) model to classify the images into 7 different facial expressions, yielding an accuracy of 69.46% on the test set. Our results show that using image preprocessing such as the sharpening technique for a CNN model can improve the performance, even when the CNN model is relatively simple.

Keywords: facial expression recognittion, image preprocessing, deep learning, CNN

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Authors: H. G. C. P. Dinesh, G. Tharshini, M. P. B. Ekanayake, G. M. R. I. Godaliyadda

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This paper presents a new spatial feature extraction method based on principle component analysis (PCA) and Fisher Discernment Analysis (FDA) for facial expression recognition. It not only extracts reliable features for classification, but also reduces the feature space dimensions of pattern samples. In this method, first each gray scale image is considered in its entirety as the measurement matrix. Then, principle components (PCs) of row vectors of this matrix and variance of these row vectors along PCs are estimated. Therefore, this method would ensure the preservation of spatial information of the facial image. Afterwards, by incorporating the spectral information of the eigen-filters derived from the PCs, a feature vector was constructed, for a given image. Finally, FDA was used to define a set of basis in a reduced dimension subspace such that the optimal clustering is achieved. The method of FDA defines an inter-class scatter matrix and intra-class scatter matrix to enhance the compactness of each cluster while maximizing the distance between cluster marginal points. In order to matching the test image with the training set, a cosine similarity based Bayesian classification was used. The proposed method was tested on the Cohn-Kanade database and JAFFE database. It was observed that the proposed method which incorporates spatial information to construct an optimal feature space outperforms the standard PCA and FDA based methods.

Keywords: facial expression recognition, principle component analysis (PCA), fisher discernment analysis (FDA), eigen-filter, cosine similarity, bayesian classifier, f-measure

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Authors: Azza T. Tahera, Eman M. Ahmeda, Nadia A. Khalila, Yassin M. Nissanb

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New 3-(pyridin-4-yl)-[1,2,4] triazolo [4,3-b] pyridazine derivatives 2a-i, 4a,b and 6a,b were designed, synthesized and evaluated as cytotoxic agents. All compounds were investigated for their in vitro cytotoxicity at a single dose 10-5M concentration towards 60 cancer cell lines according to USA NCI protocol. The preliminary screening results showed that the majority of tested compounds exhibited remarkable activity against SR (leukemia) cell panel. Molecular docking for all synthesized compounds was performed on the active site of c-Met kinase. The most active compounds, 2f and 4a were further evaluated at a seven dose level screening and their IC50 as a c-Met kinase inhibitors were determined in vitro.

Keywords: triazolopyridazines, pyridazines, cytotoxic activity, cell panel

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Authors: Pyar S. Jassal, Sonal Gupta, Neema Chand, Rajni Johar

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In present study, Low molecular weight chitosan naoparticles (LMWCNP) were synthesized by using low molecular weight chitosan (LMWC) and sodium tripolyphosphate for the adsorption of anthraquinone dyes from waste water. The ionic-gel technique was used for this purpose. Size of nanoparticles was determined by “Scherrer equation”. The absorbance was carried out with UV-visible spectrophotometer for Acid Green 25 (AG25) and Reactive Blue 4 (RB4) dyes solutions at λmax 644 and λmax 598 nm respectively. The removal of dyes was dependent on the pH and the optimum adsorption was between pH 2 to 9. The extraction of dyes was linearly dependent on temperature. The equilibrium parameters, RL was calculated by using the Langmuir isotherm and shows that adsorption of dyes is favorable on the LMWCNP. The XRD images of LMWC show a crystalline nature whereas LMWCNP is amorphous one. The thermo gravimetric analysis (TGA) shows that LMWCNP thermally more stable than LMWC. As the contact time increases, percentage removal of Acid Green 25 and Reactive Blue 4 dyes also increases. TEM images reveal the size of the LMWCNP were in the range of 45-50 nm. The capacity of AG25 dye on LMWC was 5.23 mg/g, it compared with LMWCNP capacity which was 6.83 mg/g respectively. The capacity of RB4 dye on LMWC was 2.30 mg/g and 2.34 mg/g was on LMWCNP.

Keywords: low molecular weight chitosan nanoparticles, anthraquinone dye, removal efficiency, adsorption isotherm

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Authors: Aya Idriss, Esraa Othman, Lujain Malak

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Artificial intelligence is the emulation of human intelligence processes by machines, particularly computer systems that act logically. Some of the specific applications of AI include natural language processing, speech recognition, and machine vision. Cortana is a virtual assistant and she’s an example of an AI Application. Microsoft made it possible for this app to be accessed not only on laptops and PCs but can be downloaded on mobile phones and used as a virtual assistant which was a huge success. Cortana can offer a lot apart from the basic orders such as setting alarms and marking the calendar. Its capabilities spread past that, for example, it provides us with listening to music and podcasts on the go, managing my to-do list and emails, connecting with my contacts hands-free by simply just telling the virtual assistant to call somebody, gives me instant answers and so on. A questionnaire was sent online to numerous friends and family members to perform the study, which is critical in evaluating Cortana's recognition capacity and the majority of the answers were in favor of Cortana’s capabilities. The results of the questionnaire assisted us in determining the level of Cortana's skills.

Keywords: artificial intelligence, Cortana, AI, abstract

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Authors: Fariba Ebrahimi, Mehdi Ghorbani

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Comprehensive water management considers economic, environmental, technical and social sustainability of water resources for future generations. Integrated water management implies cooperative approach and involves all stakeholders and also introduces issues to managers and decision makers. Solving these issues needs integrated and system approach according to the recognition of actors or key persons in necessary to apply cooperative management of water resources. Therefore, social network analysis can be used to demonstrate the most effective actors for environmental base decisions. The linkage of diverse sets of actors and knowledge systems across management levels and institutional boundaries often poses one of the greatest challenges in adaptive water management. Bridging stakeholder can facilitate interactions among actors in management settings by lowering the transaction costs of collaboration. This research examines how network connections between group members affect in co- management. Cohesive network structures allow groups to more effectively achieve their goals and objectives Strong; centralized leadership is a better predictor of working group success in achieving goals and objectives. Finally, geometric position of each actor was illustrated in the network. The results of the research based on between centrality index have a key and bridging actor in recognition of cooperative management of water resources in Darbandsar village and also will help managers and planners of water in the case of recognition to organization and implementation of sustainable management of water resources and water security.

Keywords: co-management, water management, social network, bridging stakeholder, darbandsar village

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Authors: Christodoulou Christos, Politis Anastasios

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The utilization of Wireless Body Area Network (WBAN) is experiencing a notable surge in popularity as a result of its widespread implementation in the field of smart health. WBANs utilize small sensors implanted within the human body to monitor and record physiological indicators. These sensors transmit the collected data to hospitals and healthcare facilities through designated access points. Bio-sensors exhibit a diverse array of shapes and sizes, and their deployment can be tailored to the condition of the individual. Multiple sensors may be strategically placed within, on, or around the human body to effectively observe, record, and transmit essential physiological indicators. These measurements serve as a basis for subsequent analysis, evaluation, and therapeutic interventions. In conjunction with physical health concerns, numerous smartwatches are engineered to employ artificial intelligence techniques for the purpose of detecting mental health conditions such as depression and anxiety. The utilization of smartwatches serves as a secure and cost-effective solution for monitoring mental health. Physiological signals are widely regarded as a highly dependable method for the recognition of emotions due to the inherent inability of individuals to deliberately influence them over extended periods of time. The techniques that WBANs employ to recognize emotions are thoroughly examined in this article.

Keywords: emotion recognition, wireless body area network, WBAN, ERC, wearable devices, psychological signals, emotion, smart-watch, prediction

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Authors: Sudhir Kumar Sharma, Ramesh Jagannathan

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The interaction of organic and inorganic matrices of biological origin resulting in self-assembled structures with unique properties is well established. The development of such self-assembled nanostructures by synthetic and bio-inspired techniques is an established field of active research. Among bio-materials, nacre, a laminar stack of calcium carbonate nanosheets, which are interleaved with organic material, has long been focused research due to its unique mechanical properties. In this paper, we present the development of nacre-like lamellar structures made up of calcium carbonate via a wet chemical route. We used the binding affinity of carboxylate anions and calcium cations using poly (acrylic) acid (PAA) to lead CaCO₃ crystallization. In these experiments, we selected calcium acetate as the precursor molecule along with PAA (Mw ~ 8000 Da). We found that Ca⁺²/COO⁻ ratio provided a tunable control for the morphology and growth of CaCO₃ nanostructures. Drop casting one such formulation on a silicon substrate followed by calcination resulted in co-planner, molecular sheets of CaCO₃, separated by a spacer layer of carbon. The scope of our process could be expanded to produce unit cell thick molecular sheets of other important inorganic materials.

Keywords: self-assembled structures, bio-inspired materials, calcium carbonate, wet chemical route

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Authors: Alireza Jalalvand, Maryam Saleh, Somayeh Behjat Khatouni, Zahra Bahri Najafi, Foroozan Fatahinia, Narges Ismailzadeh, Behrokh Farahmand

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Object: In the last two decades, the recent outbreak of Coronavirus (SARS-CoV-2) imposed a global pandemic in the world. Despite the increasing prevalence of the disease, there are no effective drugs to treat it. A suitable and rapid way to afford an effective drug and treat the global pandemic is a computational drug study. This study used molecular docking methods to examine the potential inhibition of over 50 antiviral drugs against three fundamental proteins of SARS-CoV-2. METHODS: Through a literature review, three important proteins (a key protease, RNA-dependent RNA polymerase (RdRp), and spike) were selected as drug targets. Three-dimensional (3D) structures of protease, spike, and RdRP proteins were obtained from the Protein Data Bank. Protein had minimal energy. Over 50 antiviral drugs were considered candidates for protein inhibition and their 3D structures were obtained from drug banks. The Autodock 4.2 software was used to define the molecular docking settings and run the algorithm. RESULTS: Five drugs, including indinavir, lopinavir, saquinavir, nelfinavir, and remdesivir, exhibited the highest inhibitory potency against all three proteins based on the binding energies and drug binding positions deduced from docking and hydrogen-bonding analysis. Conclusions: According to the results, among the drugs mentioned, saquinavir and lopinavir showed the highest inhibitory potency against all three proteins compared to other drugs. It may enter laboratory phase studies as a dual-drug treatment to inhibit SARS-CoV-2.

Keywords: covid-19, drug repositioning, molecular docking, lopinavir, saquinavir

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Authors: Silvia Moreno, Banu Iyisan, Hannes Gumz, Brigitte Voit, Dietmar Appelhans

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Polymersomes are materials which are considered as artificial counterparts of natural vesicles. The nanotechnology of such smart nanovesicles is very useful to enhance the efficiency of many therapeutic and diagnostic drugs. Those compounds show a higher stability, flexibility, and mechanical strength to the membrane compared to natural liposomes. In addition, they can be designed in detail, the permeability of the membrane can be controlled by different stimuli, and the surface can be functionalized with different biological molecules to facilitate monitoring and target. For this purpose, this study demonstrates the formation of multifunctional and pH sensitive polymersomes and their functionalization with different reactive groups or biomolecules inside and outside of polymersomes´ membrane providing by crossing the membrane and docking/undocking processes for biomedical applications. Overall, they are highly versatile and thus present new opportunities for the design of targeted and selective recognition systems, for example, in mimicking cell functions and in synthetic biology.

Keywords: multifunctionalized, pH stimulus, controllable release, cellular uptake

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Authors: Chro Kawyan

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Endothelin-1 (ET-1), the principal individual from the newfound mammalian endothelin group of organically dynamic peptides, was initially distinguished as a 21 buildup powerful vasoconstrictor peptide in vascular endothelial cells. However, it has since been demonstrated to have a wide range of pharmacological activities in tissues both inside and outside the cardiovascular system. Additionally, peptides that have a striking resemblance to ET-1 have been identified as the primary toxic component of snake venom. In addition, late examinations have proposed that warm blooded creatures, including people, produce three unmistakable individuals from this peptide family, ET-1, ET-2 and ET-J, which might have various profiles of organic action and may follow up on particular subtypes of endothelin receptor. Masashi Yanagisawa and Tomoh Masaki survey the ongoing status of the organic chemistry and sub-atomic science of endothelin.

Keywords: thelin, microbiology, molecular biology, cell

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Authors: G. V. Novikov, V. S. Sivozhelezov, S. S. Kolesnikov, K. V. Shaitan

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The study reports about the influence of binding of orthosteric ligands as well as point mutations on the conformational dynamics of β-2-adrenoreceptor. Using molecular dynamics simulation we found that there was a little fraction of active states of the receptor in its apo (ligand free) ensemble corresponded to its constitutive activity. Analysis of MD trajectories indicated that such spontaneous activation of the receptor is accompanied by the motion in intracellular part of its alpha-helices. Thus receptor’s constitutive activity directly results from its conformational dynamics. On the other hand the binding of a full agonist resulted in a significant shift of the initial equilibrium towards its active state. Finally, the binding of the inverse agonist stabilized the receptor in its inactive state. It is likely that the binding of inverse agonists might be a universal way of constitutive activity inhibition in vivo. Our results indicate that ligand binding redistribute pre-existing conformational degrees of freedom (in accordance to the Monod-Wyman-Changeux-Model) of the receptor rather than cause induced fit in it. Therefore, the ensemble of biologically relevant receptor conformations is encoded in its spatial structure, and individual conformations from that ensemble might be used by the cell in conformity with the physiological behaviour.

Keywords: seven-transmembrane receptors, constitutive activity, activation, x-ray crystallography, principal component analysis, molecular dynamics simulation

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Authors: Babak Safaei, A. M. Fattahi

Abstract:

In the present study we have investigated axial buckling characteristics of nanocomposite beams reinforced by single-walled carbon nanotubes (SWCNTs). Various types of beam theories including Euler-Bernoulli beam theory, Timoshenko beam theory and Reddy beam theory were used to analyze the buckling behavior of carbon nanotube-reinforced composite beams. Generalized differential quadrature (GDQ) method was utilized to discretize the governing differential equations along with four commonly used boundary conditions. The material properties of the nanocomposite beams were obtained using molecular dynamic (MD) simulation corresponding to both short-(10,10) SWCNT and long-(10,10) SWCNT composites which were embedded by amorphous polyethylene matrix. Then the results obtained directly from MD simulations were matched with those calculated by the mixture rule to extract appropriate values of carbon nanotube efficiency parameters accounting for the scale-dependent material properties. The selected numerical results were presented to indicate the influences of nanotube volume fractions and end supports on the critical axial buckling loads of nanocomposite beams relevant to long- and short-nanotube composites.

Keywords: nanocomposites, molecular dynamics simulation, axial buckling, generalized differential quadrature (GDQ)

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Authors: Bency Jacob, S.B. Waykar

Abstract:

Degradations in historical document images appear due to aging of the documents. It is very difficult to understand and retrieve text from badly degraded documents as there is variation between the document foreground and background. Thresholding of such document images either result in broken characters or detection of false texts. Numerous algorithms exist that can separate text and background efficiently in the textual regions of the document; but portions of background are mistaken as text in areas that hardly contain any text. This paper presents a way to overcome these problems by a robust binarization technique that recovers the text from a severely degraded document images and thereby increases the accuracy of optical character recognition systems. The proposed document recovery algorithm efficiently removes degradations from document images. Here we are using the ostus method ,local thresholding and global thresholding and after the binarization training and recognizing the characters in the degraded documents.

Keywords: binarization, denoising, global thresholding, local thresholding, thresholding

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Authors: Paromik Bhattacharyya, Vijay Kumar, Johannes Van Staden

Abstract:

Micropropagation is an important tool for the conservation of threatened and commercially important plant species of which orchids deserve special attention. Ansellia africana is one such medicinally important orchid species having much commercial significance. Thus, development of regeneration protocols for producing clonally stable regenerates using axillary buds is of much importance. However, for large-scale micropropagation to become not only successful but also acceptable by end-users, somaclonal variations occurring in the plantlets need to be eliminated. In the light of the various factors (genotype, ploidy level, in vitro culture age, explant and culture type, etc.) that may account for the somaclonal variations of divergent genetic changes at the cellular and molecular levels, genetic analysis of micropropagated plants using a multidisciplinary approach is of utmost importance. In the present study, the clonal integrity of the long term micropropagated A. africana plants were assessed using advanced molecular marker system i.e. Start Codon Targeted Polymorphism (SCoT). Our studies recorded a clonally stable regeneration protocol for A. africana with a very high degree of clonal fidelity amongst the regenerates. The results obtained from these molecular analyses could help in modifying the regeneration protocols for obtaining clonally stable true to type plantlets for sustainable commercial use.

Keywords: medicinal orchid micropropagation, start codon targeted polymorphism (SCoT), RAP), traditional African pharmacopoeia, genetic fidelity

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Authors: Mariam Mojally, Randa Abdou, Wisal Bokhari, Sultan Sab, Mohammed Dawoud, Amjad Albohy

Abstract:

Secondary metabolites produced by endophytes are an excellent source of biologically active compounds. In our current study, we evaluated terezine E and 14-hydroxyterezine D for binding to the active site of histone deacetylase (PDB ID: 4CBT) and matrix metalloproteinase 9 (PDB ID: 4H3X) by molecular docking using AutoDock Vina software after having tested their cytotoxic activities on three cell lines (human ductal breast epithelial tumor cells (T47D)-HCC1937), human hepatocarcinoma cell line (HepG2)-HB8065), and human colorectal carcinoma cells (HCT-116)-TCP1006, purchased from ATCC, USA)). Additionally, their antimicrobial activities were investigated, and their minimum inhibitory concentration (MIC) values were determined against P. notatum and S. aureus by the broth microdilution method. Higher cytotoxicity was observed for terezine E against all tested cell lines compared to 14-hydroxyterezine D. Molecular docking results supported the high cytotoxicity of terezine E and showed higher binding affinity with 4CBT with an energy score of 9 kcal/mol. Terezine E showed higher antibacterial and antifungal activities than 14-hydroxyrerezine D: MIC values were 15.45 and 21.73 mg/mL against S. aureus and 8.61 and 11.54 mg/mL against P. notatum, respectively

Keywords: Terezine E, 14-Hydroxyterezine D, cytotoxicity, antimicrobial activity, molecular docking

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Authors: Sukriti Sabharwal, Sonali Bhattar, Shikhar Saxena

Abstract:

Introduction: COVID-19 molecular diagnostic laboratory is the cornerstone of the COVID-19 disease diagnosis as the patient’s treatment and management protocol depend on the molecular results. For this purpose, it is extremely important that the laboratory conducting these results adheres to the quality management processes to increase the accuracy and validity of the reports generated. We started our own molecular diagnostic setup at the onset of the pandemic. Therefore, we conducted this study to generate our quality management data to help us in improving on our weak points. Materials and Methods: A total of 14561 samples were evaluated by the retrospective observational method. The quality variables analysed were classified into pre-analytical, analytical, and post-analytical variables, and the results were presented in percentages. Results: Among the pre-analytical variables, sample leaking was the most common cause of the rejection of samples (134/14561, 0.92%), followed by non-generation of SRF ID (76/14561, 0.52%) and non-compliance to triple packaging (44/14561, 0.3%). The other pre-analytical aspects assessed were incomplete patient identification (17/14561, 0.11%), insufficient quantity of samples (12/14561, 0.08%), missing forms/samples (7/14561, 0.04%), samples in the wrong vials/empty VTM tubes (5/14561, 0.03%) and LIMS entry not done (2/14561, 0.01%). We are unable to obtain internal quality control in 0.37% of samples (55/14561). We also experienced two incidences of cross-contamination among the samples resulting in false-positive results. Among the post-analytical factors, a total of 0.07% of samples (11/14561) could not be dispatched within the stipulated time frame. Conclusion: Adherence to quality control processes is foremost for the smooth running of any diagnostic laboratory, especially the ones involved in critical reporting. Not only do the indicators help in keeping in check the laboratory parameters but they also allow comparison with other laboratories.

Keywords: laboratory quality management, COVID-19, molecular diagnostics, healthcare

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