Search results for: high-throughput virtual screening

Authors: Jayanthi Sivaraman

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

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

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Authors: Gagan Dhawan

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Mycobacterium tuberculosis was described as ‘captain of death’ with an inherent property of multiple drug resistance majorly caused by the competent mechanism of efflux pumps. In this study, various open source tools combining chemo-informatics with bioinformatics were used for efficient in-silico drug designing. The efflux pump, Rv1218c, belonging to the ABC transporter superfamily, which is predicted to be a tetronasin-transporter in M. tuberculosis was targeted. Recent studies have shown that Rv1218c forms a complex with two more efflux pumps (Rv1219c and Rv1217c) to provide multidrug resistance to the bacterium. The 3D structure of the protein was modeled (as the structure was unavailable in the previously collected databases on this gene). The TMHMM analysis of this protein in TubercuList has shown that this protein is present in the outer membrane of the bacterium. Virtual screening of compounds from various publically available chemical libraries was performed on the M. tuberculosis protein using various open source tools. These ligands were further assessed where various physicochemical properties were evaluated and analyzed. On comparison of different physicochemical properties, toxicity and docking, the ligand 2-(hydroxymethyl)-6-[4, 5, 6-trihydroxy-2-(hydroxymethyl) tetrahydropyran-3-yl] oxy-tetrahydropyran-3, 4, 5-triol was found to be best suited for further studies.

Keywords: drug resistance, efflux pump, molecular docking, virtual screening

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Authors: M. Jafari Toosy, A. Zamani

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This article, considering the result of pandemics at the international level and all activities and projects performed virtually and the need for resource management and virtual teams in this period identifies the components of virtual management after searching the available resources. Exploration of virtual management in the pandemic era is explored in 10 international articles. The results of research with this method and according to the tasks and topics related to management knowledge and definition of virtual teams can be divided into topics such as planning, decision making, control, organization, leadership, attention to growth and capability, resources and facilities, Communication, creativity, innovation and security. In order to explain the nature of virtual management, a definition of virtual management was provided.

Keywords: management, virtual, virtual team management, pandemic, team

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Authors: Pritika Ramharack, Mahmoud E. S. Soliman

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The re-emerging Zika virus is an arthropod-borne virus that has been described to have explosive potential as a worldwide pandemic. The initial transmission of the virus was through a mosquito vector, however, evolving modes of transmission has allowed the spread of the disease over continents. The virus already been linked to irreversible chronic central nervous system (CNS) conditions. The concerns of the scientific and clinical community are the consequences of Zika viral mutations, thus suggesting the urgent need for viral inhibitors. There have been large strides in vaccine development against the virus but there are still no FDA-approved drugs available. Rapid rational drug design and discovery research is fundamental in the production of potent inhibitors against the virus that will not just mask the virus, but destroy it completely. In silico drug design allows for this prompt screening of potential leads, thus decreasing the consumption of precious time and resources. This study demonstrates an optimized and proven screening technique in the discovery of two potential small molecule inhibitors of Zika virus Methyltransferase and RNA-dependent RNA polymerase. This in silico “per-residue energy decomposition pharmacophore” virtual screening approach will be critical in aiding scientists in the discovery of not only effective inhibitors of Zika viral targets, but also a wide range of anti-viral agents.

Keywords: NS5 protein inhibitors, per-residue decomposition, pharmacophore model, virtual screening, Zika virus

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Authors: Kai Zhu, Shanhua He, Yujiao Chang

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This paper explores the virtual linguistic landscape of an emerging virtual language community in TikTok, a language community realizing immediate and non-immediate communication without a precise Spatio-temporal domain or a specific socio-cultural boundary or interpersonal network. This kind of language community generates a large number and various forms of virtual linguistic landscape, with which we conducted a virtual ethnographic survey together with telephone interviews to collect data from coping. We have been following two language communities in TikTok for several months so that we can illustrate the composition of the two language communities and some typical virtual language landscapes in both language communities first. Then we try to explore the reasons why and how they are formed through the organization, transcription, and analysis of the interviews. Our analysis reveals the richness and diversity of the virtual linguistic landscape, and finally, we summarize some of the characteristics of this language community.

Keywords: virtual linguistic landscape, virtual language community, virtual ethnographic survey, TikTok

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Authors: Hsiu-Hua Cheng

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In recent years, the number of social-oriented virtual communities users has increased significantly. Corporate investment in advertising on social-oriented virtual communities increases quickly. With the gigantic commercial value of the digital market, competitions between virtual communities are keen. In this context, how to retain existing customers to continue using social-oriented virtual communities is an urgent issue for virtual community managers. This study employs the perspective of automaticity mechanism and combines the social embeddedness theory with the literature of involvement and habit in order to explore antecedents of users’ continuous usage on social-oriented virtual communities. The results can be a reference for scholars and managers of social-oriented virtual communities.

Keywords: continued usage, habit, social embeddedness, involvement, virtual community

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Authors: A. A. Altalbe, N. W Bergmann

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There has been significant recent interest in on-line learning, as well as considerable work on developing technologies for virtual laboratories for engineering students. After reviewing the state-of-the-art of virtual laboratories, this paper steps back from the technology issues to look in more detail at the pedagogical issues surrounding virtual laboratories, and examines the role of gathering student feedback in the development of such laboratories. The main contribution of the paper is a set of student surveys before and after a prototype deployment of a simulation laboratory tool, and the resulting analysis which leads to some tentative guidelines for the design of virtual engineering laboratories.

Keywords: engineering education, elearning, electrical engineering, virtual laboratories

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Authors: J. Casteleiro- Pitrez

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The interest in Virtual Reality (VR) keeps increasing among the community of designers. To develop this type of immersive experience, the understanding of new processes and methodologies is as fundamental as its complex implementation which usually implies hiring a specialized team. In this paper, we introduce a case study, a platform that allows designers to easily create complex VR experiences, present its features, and its development process. We conclude that this platform provides a complete solution for the design and development of VR experiences, no-code needed.

Keywords: creatives, designers, virtual reality, virtual reality design platform, virtual reality system, no-coding

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Authors: Pijitra Jomsri

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Currently, the sources of cultures and tourist attractions are presented in online documentary form only. In order to make them more virtual, the researcher then collected and presented them in the form of Virtual Temple. The prototype, which is a replica of the actual location, was developed to the website and allows people who are interested in Rattanakosin Island can see in form of Panorama Pan View. By this way, anyone can access the data and appreciate the beauty of Rattanakosin Island in the virtual model like the real place. The result from the experiment showed that the levels of the knowledge on Thai temples in Rattanakosin Island increased; moreover, the users were highly satisfied with the systems. It can be concluded that virtual temples can support to publicize Thai arts, cultures and travels, as well as it can be utilized effectively.

Keywords: virtual sight-seeing, Rattanakosin Island, Thai temples, virtual temple

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Authors: Kristina Ancutiene

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The goal of this research is to perform comparative analysis between the virtual fit of the woman's dress and the fit on a real person. The dress fitting was done using mechanical and structural parameters of the 100 % linen fabric and using Modaris_3D_Fit software (CAD Lectra). The dress was also sawn after which garment fit differences of real and virtual dress was researched. Four respondents whose figures were similar were used to evaluate the ease and strain deformations of the real and virtual dress. The scores that were given by the respondents wearing the real dress were compared to the ease and strain results that were given by the software. The main result was that respondents feel similar to the virtual stretch deformations but their ease feeling is not always matching the virtual ones. The results may be influenced by psychological factors and different understanding about purpose of garment.

Keywords: virtual garment, 3D CAD, garment fit, mechanical properties

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Authors: Pui-Lai To, Chechen Liao, Tzu-Ling Lin

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Virtual communities have created a range of new social spaces in which to meet and interact with one another. Both as a stand-alone model or as a supplement to sustain competitive advantage for normal business models, building virtual communities has been hailed as one of the major strategic innovations of the new economy. However for a virtual community to evolve, the biggest challenge is how to make members actively give information or provide advice. Even in busy virtual communities, usually, only a small fraction of members post information actively. In order to investigate the determinants of information giving willingness of those contributors who usually actively provide their opinions, we proposed a model to understand the reasons for contribution in communities. The study will definitely serve as a basis for the future growth of information giving in virtual communities.

Keywords: information giving, social identity, trust, virtual community

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Authors: Kristina Ancutiene, Agne Lage, Ada Gulbiniene

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Virtual garment fitting has gotten considerable attention for researchers currently. Virtual try-on technologies provide the opportunity to check garment fit using various fabrics and sizes. Differences in fabric mechanical properties produce differences in garment fit. This research aimed to investigate the virtual garment fit concerning the fabric's mechanical properties by determining distance ease between the body and the garment. In this research, virtual women mannequin was covered with straight fit virtual dress stitched in Modaris 3D (CAD Lectra). Garment fitting was investigated using seven cotton/cotton blended plain weave fabrics. Ease allowance value at bust, waist and hip girths in 2D basic patterns was changed uniformly from 0 cm to 8 cm. The values of distance ease in 3D virtual garments at the three main girths were investigated. Distance ease distribution in the virtual garment was investigated also. It was defined that by increasing of 2D patterns ease allowance, 3D garment distance ease changes proportionally but differently using various fabrics. Correlation analysis between 3D garment ease and mechanical properties showed that tensile strain in weft direction had the strongest relation.

Keywords: 3D CAD, distance ease, fabric, garment fit, virtual try-on

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Authors: Penn P. Wu

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Recent advances in virtual reality (VR) technologies have made it possible for students to experience a virtual on-the-scene or virtual in-person observation of an educational event. In an experimental class, the author uses VR, particularly 360° videos, to virtually engage students in an event, through a wide spectrum of educational resources, such s a virtual “bystander.” Students were able to observe the event as if they were physically on site, although they could not intervene with the scene. The author will describe the adopted equipment, specification, and cost of building them as well as the quality of VR. The author will discuss (a) feasibility, effectiveness, and efficiency of using VR as a supplemental technology to teach college students and criteria and methodologies used by the authors to evaluate them; (b) barriers and issues of technological implementation; and (c) pedagogical practices learned through this experiment. The author also attempts to explore (a) how VR could provide an interactive virtual in-person learning experience; (b) how VR can possibly change traditional college education and online education; (c) how educators and balance six critical factors: cost, time, technology, quality, result, and content.

Keywords: learning with VR, virtual experience of learning, virtual in-person learning, virtual reality for education

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Authors: Anna K. Johnson

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Technology can provide endless opportunities for students with special needs. Virtual learning, particularly virtual charter schools in the US, provides opportunities for students with special needs for alternative education besides Brick and Mortar schools. Virtual schools have proven to be successful in the way they are able to provide quality education for their students. Virtual schools, just like Brick and Mortar schools, are not for everybody. This research is designed to look at the effectiveness of online charter schools, so parents can make decisions based on data. This article explains what inclusion is and how inclusion is addressed in the virtual environment. Often, students with special needs have limited options for schooling, and new charter schools provide that alternative education for students who don’t fit in the local brick-and-mortar school.

Keywords: special education, virtual school, online, inclusion

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Authors: Soma Banerjee, Aamen Talukdar, Argha Mandal, Dipankar Chaudhuri

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Japanese Encephalitis is a major infectious disease with nearly half the world’s population living in areas where it is prevalent. Currently, treatment for it involves only supportive care and symptom management through vaccination. Due to the lack of antiviral drugs against Japanese Encephalitis Virus (JEV), the quest for such agents remains a priority. For these reasons, simulation studies of drug targets against JEV are important. Towards this purpose, docking experiments of the kinase inhibitors were done against the chosen target NS3 helicase as it is a nucleoside binding protein. Previous efforts regarding computational drug design against JEV revealed some lead molecules by virtual screening using public domain software. To be more specific and accurate regarding finding leads, in this study a proprietary software Schrödinger-GLIDE has been used. Druggability of the pockets in the NS3 helicase crystal structure was first calculated by SITEMAP. Then the sites were screened according to compatibility with ATP. The site which is most compatible with ATP was selected as target. Virtual screening was performed by acquiring ligands from databases: KinaseSARfari, KinaseKnowledgebase and Published inhibitor Set using GLIDE. The 25 ligands with best docking scores from each database were re-docked in XP mode. Protein structure alignment of NS3 was performed using VAST against MMDB, and similar human proteins were docked to all the best scoring ligands. The low scoring ligands were chosen for further studies and the high scoring ligands were screened. Seventy-three ligands were listed as the best scoring ones after performing HTVS. Protein structure alignment of NS3 revealed 3 human proteins with RMSD values lesser than 2Å. Docking results with these three proteins revealed the inhibitors that can interfere and inhibit human proteins. Those inhibitors were screened. Among the ones left, those with docking scores worse than a threshold value were also removed to get the final hits. Analysis of the docked complexes through 2D interaction diagrams revealed the amino acid residues that are essential for ligand binding within the active site. Interaction analysis will help to find a strongly interacting scaffold among the hits. This experiment yielded 21 hits with the best docking scores which could be investigated further for their drug like properties. Aside from getting suitable leads, specific NS3 helicase-inhibitor interactions were identified. Selection of Target modification strategies complementing docking methodologies which can result in choosing better lead compounds are in progress. Those enhanced leads can lead to better in vitro testing.

Keywords: antivirals, docking, glide, high-throughput virtual screening, Japanese encephalitis, ns3 helicase

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Authors: Norita Ahmad, Reza Barkhi, Xiaobo Xu

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We design an experimental study to learn about the cognitive implications of the use of avatars in a Virtual World (VW) (i.e., Second Life). The results support our proposed model, where a positive flow experience with VW influences the attitude towards VW, in turn influencing intention to use VW. Furthermore, VW flow experience can itself be impacted by perceived peer influence, familiarity with VW, and personality of the individuals behind the avatars in VW.

Keywords: avatar, flow experience, personality type, second life, virtual world

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Authors: Driss Cherqaoui, Nouhaila Ait Lahcen, Ismail Hdoufane, Mehdi Oubahmane, Wissal Liman, Christelle Delaite, Mohammed M. Alanazi

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The Ebola virus is a highly contagious and deadly pathogen that causes Ebola virus disease. The Ebola virus glycoprotein (EBOV-GP) is a key factor in viral entry into host cells, making it a critical target for therapeutic intervention. Using a combination of computational approaches, this study focuses on the identification of natural compounds that could serve as potent inhibitors of EBOV-GP. The 3D structure of EBOV-GP was selected, with missing residues modeled, and this structure was minimized and equilibrated. Two large natural compound databases, COCONUT and NPASS, were chosen and filtered based on toxicity risks and Lipinski’s Rule of Five to ensure drug-likeness. Following this, a pharmacophore model, built from 22 reported active inhibitors, was employed to refine the selection of compounds with a focus on structural relevance to known Ebola inhibitors. The filtered compounds were subjected to virtual screening via molecular docking, which identified ten promising candidates (five from each database) with strong binding affinities to EBOV-GP. These compounds were then validated through molecular dynamics simulations to evaluate their binding stability and interactions with the target. The top three compounds from each database were further analyzed using ADMET profiling, confirming their favorable pharmacokinetic properties, stability, and safety. These results suggest that the selected compounds have the potential to inhibit EBOV-GP, offering new avenues for antiviral drug development against the Ebola virus.

Keywords: EBOV-GP, Ebola virus glycoprotein, high-throughput drug screening, molecular docking, molecular dynamics, natural compounds, pharmacophore modeling, virtual screening

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Authors: Łukasz Bis

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The author is going to discuss virtual reality and its importance for new didactic methods. It has been known for years that experience-based education gives much better results in terms of long-term memory than theoretical study. However, practice is expensive - virtual reality allows the use of an empirical approach to learning, with minimized production costs. The author defines what makes a given VR experience appropriate (adequate) for the didactic and cognitive process. The article is a kind of a list of guidelines and their importance for the VR experience under development.

Keywords: virtual reality, education, universal design, guideline

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Authors: Son Nguyen, Thanh Van, Ly Le

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Ca2+ - dependent calmodulin kinase IIa (CaMKIIa) has recently been found to associate with protein tau missorting and polymerization in Alzheimer’s Disease (AD). However, there has yet inhibitors targeting CaMKIIa to investigate the correlation between CaMKIIa activity and protein tau polymer formation. Combining virtual screening and our statistics in binding contribution scoring function (BCSF), we rationally identified potential compounds that bind to specific CaMKIIa active site and specificity-affinity distribution of the ligand within the active site. Using molecular dynamics simulation, we identified structural stability of CaMKIIa and potent inhibitors, and site-directed bonding, separating non-specific and specific molecular interaction features. Despite of variation in confirmation of simulation time, interactions of the potent inhibitors were found to be strongly associated with the unique chemical features extracted from molecular binding poses. In addition, competitive inhibitors within CaMKIIa showed an important molecular recognition pattern toward specific ligand features. Our approach combining virtual screening with BCSF may provide an universally applicable method for precise identification in the discovery of compounds.

Keywords: Alzheimer’s disease, Ca 2+ -dependent calmodulin kinase IIa, protein tau, molecular docking

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Authors: Chau Nguyen Pham Minh

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The aim of this study is to answer the following research question: What do we know about virtual customer integration in innovation development based on existing empirical research? The paper is based on a systematic review of 136 articles which were published in the past 16 years. The analysis focuses on three areas: what forms of virtual customer integration (e.g. netnography, online co-creation, virtual experience) have been applied in innovation development; how have virtual customer integration methods effectively been utilized by firms; and what are the influences of virtual customer integration on innovation development activities? Through the detailed analysis, the study provides researchers with broad understanding about virtual customer integration in innovation development. The study shows that practitioners and researchers increasingly pay attention on using virtual customer integration methods in developing innovation since those methods have dominant advantages in interact with customers in order to generate the best ideas for innovation development. Additionally, the findings indicate that netnography has been the most common method in integrating with customers for idea generation; while virtual product experience has been mainly used in product testing. Moreover, the analysis also reveals the positive and negative influences of virtual customer integration in innovation development from both process and strategic perspectives. Most of the review studies examined the phenomenon from company’s perspectives to understand the process of applying virtual customer integration methods and their impacts; however, the customers’ perspective on participating in the virtual interaction has been inadequately studied; therefore, it creates many potential interesting research paths for future studies.

Keywords: innovation, virtual customer integration, co-creation, netnography, new product development

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Authors: L. K. Karimova, K. I. Shariukova, A. A. Kirpichnikova, E. A. Razuvalova

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This article deals with technology of virtual reconstruction of Kazan Imperial University of XIX - early XX centuries. The paper describes technologies of 3D-visualization of high-resolution models of objects of university space, creation of multi-agent system and connected with these objects organized database of historical sources, variants of use of technologies of immersion into the virtual environment.

Keywords: 3D-reconstruction, multi-agent system, database, university space, virtual reconstruction, virtual heritage

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Authors: Stephanie A. Schauder, Gosia Sylwestrzak

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Overweight and obese women report avoiding preventive care due to fear of weight-related bias from medical professionals. Gynecological exams, due to their sensitive and personally invasive nature, are especially susceptible to avoidance. This research investigates the association between body mass index (BMI) and screening rates for breast and cervical cancer using claims data from 1.3 million members of a large health insurance company. Because obesity is associated with increased cancer risk, screenings for these cancers should increase as BMI increases. However, this paper finds that the distribution of cancer screening rates by BMI take an inverted U-shape with underweight and obese members having the lowest screening rates. For cervical cancer screening, those in the target population with a BMI of 23 have the highest screening rate at 68%, while Obese Class III members have a screening rate of 50%. Those in the underweight category have a screening rate of 58%. This relationship persists even after controlling for health and demographic covariates in regression analysis. Interestingly, there is no association between BMI and BRCA (BReast CAncer gene) genetic testing. This is consistent with the narrative that stigma causes avoidance because genetic testing does not involve any assessment of a person’s body. More work must be done to determine how to increase cancer screening rates in those who may feel stigmatized due to their weight.

Keywords: cancer screening, cervical cancer, breast cancer, weight stigma, avoidance of care

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Authors: Kai-Cheng Hsu, Tzu-Ying Sung, Jinn-Moon Yang

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Colorectal cancer (CRC) is one of the main causes of cancer death in the world. Although several drugs have been developed to treat colorectal cancer, such as Regorafenib and 5-FU, their efficacy is often limited by the development of drug resistance. Therefore, development of new drugs with new scaffolds is necessary to treat CRC. Here, we used site-moiety maps to identify inhibitors against PIM1, LIMK1, SRC, and mTOR, which are often overexpressed in CRC. A site-moiety map represents physicochemical properties and moiety preferences of a binding site through anchors. An anchor contains three elements: (1) conserved interacting residues of a binding pocket; (2) moiety preference of the binding pocket; and (3) the type (e.g., hydrogen-bonding or van der Waals interactions) of interaction between the moieties and the binding pocket. Then, we performed a structure-based virtual screening of ~260,000 compounds and selected compound candidates with high site-moiety map scores for bioassays. Among these candidates, compound 1 and compound 2 inhibited the growth of CRC cells with IC50 values of <10 μM. The experimental result of enzyme-based assays indicated that compound 1 is a dual inhibitor against PIM1 (IC50 6 μM) and LIMK1(IC50 11 μM). Compound 2 was predicted as a SRC inhibitor and will be further validated. The compounds inhibited different protein targets compared to the current drugs. We believe that the compounds provide a starting point to design new drugs for CRC treatment.

Keywords: colorectal cancer, drug discovery, site-moiety map, virtual screening, PIM1, LIMK1

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Authors: Zixuan Zhao, Lingbin Du, Le Wang, Youqing Wang, Yi Yang, Jingjun Chen, Hengjin Dong

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Objectives: Few results from public attitudes for lung cancer screening are available both in China and abroad. This study aimed to identify preferred lung cancer screening modalities in a Chinese population and predict uptake rates of different modalities. Materials and Methods: A discrete choice experiment questionnaire was administered to 392 Chinese individuals aged 50–74 years who were at high risk for lung cancer. Each choice set had two lung screening options and an option to opt-out, and respondents were asked to choose the most preferred one. Both mixed logit analysis and stepwise logistic analysis were conducted to explore whether preferences were related to respondent characteristics and identify which kinds of respondents were more likely to opt out of any screening. Results: On mixed logit analysis, attributes that were predictive of choice at 1% level of statistical significance included the screening interval, screening venue, and out-of-pocket costs. The preferred screening modality seemed to be screening by low-dose computed tomography (LDCT) + blood test once a year in a general hospital at a cost of RMB 50; this could increase the uptake rate by 0.40 compared to the baseline setting. On stepwise logistic regression, those with no endowment insurance were more likely to opt out; those who were older and housewives/househusbands, and those with a health check habit and with commercial endowment insurance were less likely to opt out from a screening programme. Conclusions: There was considerable variance between real risk and self-perceived risk of lung cancer among respondents, and further research is required in this area. Lung cancer screening uptake can be increased by offering various screening modalities, so as to help policymakers further design the screening modality.

Keywords: lung cancer, screening, China., discrete choice experiment

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Authors: Chad A. Roberts

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In the digitally connected world, global virtual teams are increasingly becoming the norm at large, multinational companies. Marketing managers see the positives of virtual teams. They also see the negatives. Employees who work from home may feel isolated, unorganized, and distracted by homelife. These complexities create a phenomenon that leaves virtual team members feeling burnout, a significant issue for marketing leaders and their team members. This paper examines remote worker burnout in global virtual marketing team settings. It provides an overview of the benefits and downsides to remote working marketing teams. The paper presents the literature on remote work stress and burnout, discusses ways marketing leaders can help prevent virtual employee burnout and suggests future research studies.

Keywords: burnout, COVID-19 pandemic, leadership, marketing, remote work, virtual team

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Authors: Virendra Nath, Vipin Kumar

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Background: TypeII Diabetes mellitus is a foremost health problem worldwide, predisposing to increased mortality and morbidity. Undesirable effects of the current medications have prompted the researcher to develop more potential drug(s) against the disease. The peroxisome proliferator-activated receptors (PPARs) are members of the nuclear receptors family and take part in a vital role in the regulation of metabolic equilibrium. They can induce or repress genes associated with adipogenesis, lipid, and glucose metabolism. Aims: Investigation of PPARα/γ agonistic hits were screened by hierarchical virtual screening followed by molecular dynamics simulation and knowledge-based structure-activity relation (SAR) analysis using approved PPAR α/γ dual agonist. Methods: The PPARα/γ agonistic activity of compounds was searched by using Maestro through structure-based virtual screening and molecular dynamics (MD) simulation application. Virtual screening of nuclear-receptor ligands was done, and the binding modes with protein-ligand interactions of newer entity(s) were investigated. Further, binding energy prediction, Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit along with the structural comparative analysis of approved PPARα/γ agonists with screened hit was done for knowledge-based SAR. Results and Discussion: The silicone chip-based approach recognized the most capable nine hits and had better predictive binding energy as compared to the reference drug compound (Tesaglitazar). In this study, the key amino acid residues of binding pockets of both targets PPARα/γ were acknowledged as essential and were found to be associated in the key interactions with the most potential dual hit (ChemDiv-3269-0443). Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit and found root mean square deviation (RMSD) stabile around 2Å and 2.1Å, respectively. Frequency distribution data also revealed that the key residues of both proteins showed maximum contacts with a potent hit during the MD simulation of 20 nanoseconds (ns). The knowledge-based SAR studies of PPARα/γ agonists were studied using 2D structures of approved drugs like aleglitazar, tesaglitazar, etc. for successful designing and synthesis of compounds PPARγ agonistic candidates with anti-hyperlipidimic potential.

Keywords: computational, diabetes, PPAR, simulation

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Authors: Vince Macri, Jakub Petioky, Paul Zilber

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Virtual-reality-based technology, i.e. video-game-like simulations (collectively, VRSims) are used in therapy for a variety of medical conditions. The purpose of this paper is to contribute to a discussion on criteria for selecting VRSims to augment treatment of survivors of acquired brain injury. Specifically, for treatments to improve or restore brain motor function in upper extremities affected by paresis or paralysis. Six uses of virtual reality are reviewed video games for entertainment, training simulations, unassisted or device-assisted movements of affected or unaffected extremities displayed in virtual environments and virtual anatomical interactivity.

Keywords: acquired brain injury, brain-motor function, virtual anatomical interactivity, therapeutic simulations

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Authors: Ankita R. Bansal, Naren S. Burade

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Idea is to create a cloud based virtual lab for Deaf Students, “A language acquisition program using Visual Phonics and Cued Speech” using VMware Virtual Lab. This lab will demonstrate students the sounds of letters associated with the Language, building letter blocks, making words, etc Virtual labs are used for demos, training, for the Lingual development of children in their vernacular language. The main potential benefits are reduced labour and hardware costs, faster response times to users. Virtual Computing Labs allows any of the software as a service solutions, virtualization solutions, and terminal services solutions available today to offer as a service on demand, where a single instance of the software runs on the cloud and services multiple end users. VMWare, XEN, MS Virtual Server, Virtuoso, and Citrix are typical examples.

Keywords: visual phonics, language acquisition, vernacular language, cued speech, virtual lab

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Authors: Samar Alkindy

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Purpose: The BIM model has been used to support the planning of different construction projects in the industry by showing the different stages of the construction process. The model has been instrumental in identifying some of the common errors in the construction process through the spatial arrangement. The continuous use of the BIM model in the construction industry has resulted in various radical changes such as virtual prototyping. Construction virtual prototyping is a highly advanced technology that incorporates a BIM model with realistic graphical simulations, and facilitates the simulation of the project before a product is built in the factory. The paper presents virtual prototyping in the construction industry by examining its application, challenges and benefits to a construction project. Methodology approach: A case study was conducted for this study in four major construction projects, which incorporate virtual construction prototyping in several stages of the construction project. Furthermore, there was the administration of interviews with the project manager and engineer and the planning manager. Findings: Data collected from the methodological approach shows a positive response for virtual construction prototyping in construction, especially concerning communication and visualization. Furthermore, the use of virtual prototyping has increased collaboration and efficiency between construction experts handling a project. During the planning stage, virtual prototyping has increased accuracy, reduced planning time, and reduced the amount of rework during the implementation stage. Irrespective of virtual prototyping being a new concept in the construction industry, the findings outline that the approach will benefit the management of construction projects.

Keywords: construction operations, construction planning, process simulation, virtual prototyping

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Authors: Petr Sulc, Hana Maresova

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This contribution focuses on online educational tools and language teaching, specifically on literary education in a multi-user virtual environment. The goal of this contribution is to give a basic overview of online language education and teaching in a virtual environment. The main goal of the research survey is to compare language (literary) education in a virtual environment with the traditional way of teaching in a typical classroom. The research concept will be mixed: a didactic test, the grounded theory method, and semi-structured questioning will be used. Kitely’s multi-user virtual environment and printed worksheets will be used for the comparison.

Keywords: online educational tools, virtual environment, virtual teaching objects, literary education, didactic test

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