bluuebunny/crossref_metadata_2025_split huggingface dataset:
Interrogating RNA-small molecule interactions with structure probing and AI augmented-molecular simulations
Authors: Wang Yihang , Parmar Shaifaly , Schneekloth John S. , Tiwary Pratyush 
Published: September 2021

AbstractWhile there is increasing interest in the study of RNA as a therapeutic target, efforts to understand RNA-ligand recognition at the molecular level lag far behind our understanding of protein-ligand recognition. This problem is complicated due to the more than ten orders of magnitude in timescales involved in RNA dynamics and ligand binding events, making it not straightforward to design experiments or simulations. Here we make use of artificial intelligence (AI)-augmented molecular dynamics simulations to directly observe ligand dissociation for cognate and synthetic ligands from a riboswitch system. The site-specific flexibility profiles from our simulations are compared with in vitro measurements of flexibility using Selective 2’ Hydroxyl Acylation analyzed by Primer Extension and Mutational Profiling (SHAPE-MaP). Our simulations reproduce known relative binding affinities for the cognate and synthetic ligands, and pinpoint how both ligands make use of different aspects of riboswitch flexibility. On the basis of our dissociation trajectories, we also make and validate predictions of pairs of mutations for both the ligand systems that would show differing binding affinities. These mutations are distal to the binding site and could not have been predicted solely on the basis of structure. The methodology demonstrated here shows how molecular dynamics simulations with all-atom force-fields have now come of age in making predictions that complement existing experimental techniques and illuminate aspects of systems otherwise not trivial to understand.
Exploration of BAY 11-7082 as a novel antibiotic
Authors: Coles Victoria E. , Darveau Patrick , Zhang Xiong , Harvey Hanjeong , Henriksbo Brandyn D. , Yang Angela , Schertzer Jonathan D. , Magolan Jakob , Burrows Lori L. 
Published: September 2021

AbstractExposure of the Gram-negative pathogen Pseudomonas aeruginosa to sub-inhibitory concentrations of antibiotics increases formation of biofilms. We exploited this phenotype to identify molecules with potential antimicrobial activity in a biofilm-based high-throughput screen. The anti-inflammatory compound BAY 11-7082 induced dose-dependent biofilm stimulation, indicative of antibacterial activity. We confirmed that BAY 11-7082 inhibits growth of P. aeruginosa and other priority pathogens, including methicillin-resistant Staphylococcus aureus (MRSA). We synthesized 27 structural analogues, including a series based on the related scaffold 3-(phenylsulfonyl)-2-pyrazinecarbonitrile (PSPC), 10 of which displayed increased anti-Staphylococcal activity. Because the parent molecule inhibits the NLR Family Pyrin Domain Containing 3 (NLRP3) inflammasome, we measured the ability of select analogues to reduce IL-1β production in mammalian macrophages, identifying minor differences in the structure-activity relationship for the anti-inflammatory and antibacterial properties of this scaffold. Although we could evolve stably resistant MRSA mutants with cross resistance to BAY 11-7082 and PSPC, their lack of shared mutations suggested that the two molecules could have multiple targets. Finally, we showed that BAY 11-7082 and its analogues potentiate the activity of penicillin G against MRSA, suggesting that this scaffold may serve as an interesting starting point for the development of antibiotic adjuvants.
Acceptability of Hepatitis C screening and treatment during pregnancy in pregnant women in Egypt, Pakistan and Ukraine
Authors: Scott Karen , Chappell Elizabeth , Mostafa Aya , Volokha Alla , Najmi Nida , Ebeid Fatma , Posokhova Svitlana , Sikandar Raheel , Vasylyev Marta , Zulfiqar Saima , Kaminskyi Viacheslav , Pett Sarah , Malyuta Ruslan , Karpus Ruslana , Ayman Yomna , Ahmed Rania H M , Hamid Saeed , El-Sayed Manal H , Gibb Diana , Judd Ali , Collins Intira Jeannie 
Published: September 2021

AbstractThe risk of vertical transmission of hepatitis C virus (HCV) is ≈6%, and there is growing evidence that maternal HCV adversely affects pregnancy and infant outcomes. However, antenatal HCV screening is not routinely provided in most settings, and direct acting antivirals (DAA) are not approved for pregnant/ breastfeeding women. We conducted a cross-sectional survey of pregnant/post-partum women in Egypt, Pakistan and Ukraine to assess the acceptability of universal antenatal HCV screening and DAA treatment in the scenario of DAAs being approved for use in pregnancy. Among 630 women (n=210 per country), 73% were pregnant and 27% postpartum, 27% ever HCV antibody or PCR positive. Overall, 93% of women supported HCV screening and 88% would take DAAs in pregnancy (92%, 98% and 73% in Egypt, Pakistan and Ukraine, respectively), mostly to prevent vertical transmission/adverse pregnancy outcomes. Clinical trials to evaluate the safety and efficacy of DAAs in pregnancy are urgently needed.
Antidepressant and mental health care utilization in pregnant women with depression and/or anxiety: an interrupted time-series analysis
Authors: Trinh Nhung TH , Nordeng Hedvig ME , Bandoli Gretchen , Eberhard-Gran Malin , Lupattelli Angela 
Published: September 2021

ABSTRACTObjectivesTo assess mental health care utilization patterns during and after pregnancy in women with depression and/or anxiety in Norway according to antidepressant fill trajectories in pregnancy.MethodWe conducted a registry-linkage cohort study of pregnancies within women having outpatient visit for depression and/or anxiety and antidepressant fills in the six months prior to pregnancy identified from four national registries of Norway (2009-2018). Number of consultations for depression/anxiety per 100 pregnancies as proxy of mental health care utilization were modelled using interrupted time-series analysis with first month into pregnancy and first month after delivery as interruption points. We investigated the time window including six months prior to pregnancy, eight months into pregnancy and one year postpartum. Antidepressant fill trajectories in the corresponding time window were identified using longitudinal k-means trajectory modelling.ResultsThe cohort included 8,460 pregnancies within 8,062 women with depression/anxiety. We observed reduced mental health care utilization when pregnant women entered the course of pregnancy (negative slopes during pregnancy for all psychiatric specialists and psychologists). The declines were observed for all antidepressant fill trajectories (i.e., discontinuers and continuers) except interrupters (i.e., discontinued then resumed treatment). We found increased mental health care utilization in the postpartum year, notably in interrupters (positive slopes in consultation rates with specialists of outpatient clinics and public-contracted psychiatrists)..ConclusionsPregnancy was associated with reduced mental health care utilization regardless of whether antidepressant treatment was maintained during pregnancy or not. Increases in mental health care utilization were observed in the postpartum year, especially in interrupters.SIGNIFICANT OUTCOMES- Pregnancy is associated with reduced mental health care utilization in pregnant women with depression and/or anxiety in Norway.- The reduction in mental health care utilization during pregnancy was observed for all antidepressant fill trajectories, except for interrupters.- Increased in mental health care utilization in the postpartum year was observed, especially among those who discontinued then resumed antidepressant treatment.LIMITATIONS- The reasons for antidepressant discontinuation, and whether that was due to symptom remission were not assessed.- It was not possible to determine whether reduced mental health care utilization was associated with undertreatment during pregnancy.- It was not possible to measure directly the use of psychosocial interventions and psychotherapy.
SARS-CoV-2 variants of concern infect the respiratory tract and induce inflammatory response in wild-type laboratory mice
Authors: Stone Shannon , Rothan Hussin A. , Natekar Janhavi P. , Kumari Pratima , Sharma Shaligram , Pathak Heather , Arora Komal , Auroni Tabassum T. , Kumar Mukesh 
Published: September 2021

AbstractThe emergence of new severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) variants of concern poses a major threat to the public health due to possible enhanced virulence, transmissibility and immune escape. These variants may also adapt to new hosts in part through mutations in the spike protein. In this study, we evaluated the infectivity and pathogenicity of SARS-CoV-2 variants of concern in wild-type C57BL/6 mice. Six-week-old mice were inoculated intranasally with a representative virus from the original B.1 lineage or emerging B.1.1.7 and B.1.351 lineages. We also infected a group of mice with a mouse-adapted SARS-CoV-2 (MA10). Viral load and mRNA levels of multiple cytokines and chemokines were analyzed in the lung tissues on day 3 after infection. Our data show that unlike the B.1 virus, the B.1.1.7 and B.1.351 viruses are capable of infecting C57BL/6 mice and replicating at high concentrations in the lungs. The B.1.351 virus replicated to higher titers in the lungs compared to the B.1.1.7 and MA10 viruses. The levels of cytokines (IL-6, TNF-α, IL-1β) and chemokine (CCL2) were upregulated in response to the B.1.1.7 and B.1.351 infection in the lungs. Overall, these data indicate a greater potential for infectivity and adaptation to new hosts by emerging SARS-CoV-2 variants.
The effects of strategic choices and sustainability control systems in the emergence of organizational capabilities for sustainability
Authors: Bastini Karola , Getzin Fares , Lachmann Maik 
Published: September 2021

PurposeThis study explores the relations among corporate sustainability strategies, the intense use of sustainability control systems (SCSs) to implement these strategies and the emergence of organizational capabilities for sustainability.Design/methodology/approachUsing survey data from a sample of 157 European firms across different industries, the authors explore differences between reactive and proactive sustainability strategies in their impact on the intense use of SCSs. The authors analyze the joint impact of a proactive sustainability strategy and an intense use of SCSs on the emergence of the organizational capabilities of sustainable market orientation, sustainable organizational learning and sustainable innovation. Furthermore, we explore the relevance of single levers of control for these capabilities.FindingsThe results show that a proactive sustainability strategy is associated with an intense use of SCSs and with the development of the three organizational capabilities. The authors provide evidence that the intensity of use of SCSs mediates the association between proactive sustainability strategy and the emergence of the three organizational capabilities. An interactive use of controls is constantly more important than a diagnostic use of controls in the emergence of the three capabilities.Originality/valueThe findings provide novel empirical evidence on the mechanisms through which corporate sustainability strategy is implemented in European organizations. The results contribute to an improved understanding of the organizational determinants underlying the development of organizational capabilities for sustainability.
Food choice behavior: a case study in South Korea
Authors: Kim Young Hoon , Lee Sangyung , Barber Nelson 
Published: September 2021

PurposeWith dining out increasing globally, policy making and research have been on menu labeling as a source for meaningful nutrition information. Yet, despite attempts to mandate menu labeling and the studies examining consumer's perception of menu nutritional information and how this perception impacts dining behavior and intention to consume, concerns for obesity and malnutrition continue to be at the forefront of public health discussions. This study attempts to comprehend consumers' nutritional goals, intention and food choice behavior, thereby suggesting how to leverage this information for change.Design/methodology/approachUsing survey data and a proposed and validated theoretical model, the study identified the different aspects of consumer's food choice by analyzing the relationship of consumer's perceived importance toward nutrition information, food choice and healthy daily behavior, and intention to improve health.FindingsConsumers who perceive higher importance of nutrition information are more likely to choose healthy food when dining out and have stronger health improvement intention. The results also suggested healthy food choice and healthy daily behavior positively influenced health improvement intention.Originality/valueDespite the previous studies on menu labeling and the numerous policy mandates, there is still concern about the food choice behavior of consumers while eating out. No serious effort exists to regulate food service providers similar to the regulation of other consumer products, whereby consumers are generally protected from harm. This study suggests through education, promotional marketing and industry partnerships, motivating and leveraging consumers' desire for healthy food choices could move food service providers and policy makers to change what information is provided.
Multi-criteria decision-making toward supplier selection: exploration of PROMETHEE II method
Authors: Agrawal Nishant 
Published: September 2021

PurposeSupplier Selection (SS) is one of the vital decisions frequently executed by numerous industries. In recent times, the number of suppliers has increased enormously depending on a wide range of criteria. A selection of suppliers is a sensitive process that may impact various supply chain activities. The purpose of this research is to explore an underutilized technique called PROMETHEE II method for SS.Design/methodology/approachVarious tools and techniques are available under multi-criteria decision-making tools, which sometimes creates confusion in researchers' minds regarding reliability. PROMETHEE II was the most prominent method for ranking all available alternatives that ultimately avoid decision-making errors. To execute this equal and unequal weights approach has been used with three case studies.FindingsIn this research, three case studies have been used and soved with the help of the PROMETHEE II approach. The study also provides fundamental insights into the supplier's ranking on different criteria using sensitivity analysis. Further, criteria were divided as per benefits and non-beneficial to get a robust result. The pros and cons of PROMETHEE II approaches are also highlighted compared to other MCDM tools in this study.Originality/valueMost of the SS research uses either AHP or TOPSIS as per existing literature. There are very few attempts highlighted in the literature that use PROMETHEE II for the SS problem with sensitivity analysis. The proposed method is probable to motivate decision-makers to consider using a more sophisticated method like PROMETHEE II in supplier evaluation processes. This study opens a new direction for the ranking of suppliers in the field of the supply chain. The study also bears significant practical as well as managerial implications.
A network analysis of cross-occupational skill transferability for the hospitality industry
Authors: Huang Arthur Yan , Fisher Tyler , Ding Huiling , Guo Zhishan 
Published: September 2021

Purpose
This paper aims to examine transferable skills and viable career transition pathways for hospitality and tourism workers. Future career prospects are discussed, along with the importance of reskilling for low-wage hospitality workers.

Design/methodology/approach
A network analysis is conducted to model skill relationships between the hospitality industry and other industries such as health-care and information technology. Multiple data are used in the analysis, including data from the US Department of Labor Occupational Information Network (O*NET), wage data from the Bureau of Labor Statistics and job computerization data (Frey and Osborne, 2017).

Findings
Although hospitality workers have lower than average skills scores when compared to workers from other career clusters included in the analysis, they possess essential soft skills that are valuable in other industries. Therefore, improving hospitality workers’ existing soft skills may help them enhance their cross-sector mobility, which may allow them to obtain jobs with a lower likelihood of computerization.

Practical implications
The findings shed light on workforce development theories and practice in the hospitality industry by quantitatively analyzing cross-sector skill correlations. Sharpening transferable soft skills will be essential to enhancing hospitality workers’ career development opportunities.

Originality/value
To the best of the authors’ knowledge, this is the first study that specifically examines the skill taxonomy for the hospitality industry and identifies its connection with other in-demand career clusters.
Enhancing sustainable supply chain management performance through alliance portfolio diversity: the mediating effect of sustainability collaboration
Authors: Le Angelina Nhat Hanh , Nguyen Tessa Tien , Cheng Julian Ming-Sung 
Published: September 2021

PurposeWhile strategic alliances is a concept increasingly discussed in the field of sustainable supply chain management (SSCM), an emerging and more crucial concept regarding alliances—namely, the alliance portfolio—is mostly ignored in the SSCM context. Mainly drawing on the categorisation–elaboration model (CEM), this research develops a three-layer model to explore the effects of three alliance portfolio diversity facets on the three triple-bottom-line SSCM performances through the mediation of sustainability collaboration.Design/methodology/approachThe field data are collected from 321 Vietnamese manufacturers. Scale accuracy is assessed through the confirmatory factor analysis method. Hierarchical linear regressions are applied to test the proposed model and hypotheses.FindingsPartner, governance, and functional alliance portfolio diversities have a U-shaped, inverted U-shaped, and positive linear effect, respectively, on sustainability collaboration. Sustainability collaboration is in turn found to enhance the SSCM performances in terms of economic, environmental, and social.Originality/valueThis research introduced a new theoretical lens, CEM, to the SSCM field. It also provided findings that can help firms to manage their alliance portfolios more dynamically in terms of the nature and diversity level of the portfolio and in a way that adds to the triple bottom line through the mediating effect of sustainability collaboration.
Leveraging grounded theory in supply chain research: A researcher and reviewer guide
Authors: Mello John Edmund , Manuj Ila , Flint Daniel John 
Published: September 2021

PurposeThe purpose of this article is to identify and explain most frequently misunderstood steps in the use of grounded theory (GT) as a methodology and provide guidance on proper execution of these elements.Design/methodology/approachThis research provides meaningful guidance to both reviewers and authors interested in applying GT. This research is expected to advance the pursuit of formal theory development.FindingsThere are four most frequently misunderstood steps in the use of GT as a methodology. These are related to the use of literature, theoretical sampling, core category and formal theory development. Proper execution of these elements is important for convincing reviewers and readers that the findings of the research are meaningful and trustworthy.Originality/valueThis paper should be of significant value to researchers who are interested in GT as a methodology. It adds to the few journal articles that address the proper ways to conduct GT.
Are retailers leveraging in-store analytics? An exploratory study
Authors: Lorente-Martínez Javier , Navío-Marco Julio , Rodrigo-Moya Beatriz 
Published: September 2021

PurposeThe purpose of this study is to analyse the level of adoption of in-store analytics by brick-and-mortar retailers. Web analytics technology has been widely adopted by online retailers, and the technology to gather similar information in physical stores is already available. This study explores how such technology is valued and adopted by retailers.Design/methodology/approachThis study is based on interviews and a focus group of 21 retail executives using a semi-structured interview methodology. An in-store analytics service was defined, along with specific key performance indicators (KPIs) and use cases to structure respondents' feedback.FindingsAlthough noteworthy differences have been found in the value of KPIs and use cases by type of business, the main finding is that none of the respondents reached the stage of a brick-and-mortar data-driven company. In-store analytics services are in the early stages of Rogers' (1983) model of diffusion of innovations. Three main reasons are presented: lack of technology knowledge, budget priority and a data culture inside the companies.Practical implicationsThe results should encourage scholars to further investigate the drivers accelerating the adoption of these technologies. Practitioners and solution providers should strive for improvement in the simplicity of their solutions.Originality/valueThis study is the first to analyse the level of adoption of in-store analytics from the perspective of retailers.