bluuebunny/crossref_metadata_2025_split huggingface dataset:
Identification of novel human 15-lipoxygenase-2 (h15-LOX-2) inhibitors using a virtual screening approach
Authors: Viviani Lucas Gasparello , Iijima Thais Satie , Piccirillo Erika , de Rezende Leandro , Alegria Thiago Geronimo Pires , Netto Luis Eduardo Soares , do Amaral Antonia Tavares , Miyamoto Sayuri 
Published: July 2024

ABSTRACTThe human 15-lipoxygenase-2 (h15-LOX-2) is a non-heme iron-containing enzyme that catalyzes the regio- and stereospecific oxygenation of polyunsaturated fatty acids, mainly arachidonic acid, and is implicated in the biosynthesis of pro- and anti-inflammatory lipid mediators. The biological roles of h15-LOX-2 have not been completely unveiled, but it has been suggested that high expression levels of h15-LOX-2 are related to the pathogenesis of atherosclerosis and of some types of cancer. Inhibitors of h15-LOX-2 might be helpful for a deeper understanding of its roles in physiological and pathophysiological processes, in addition to representing potential drug candidates for treating human diseases. Nevertheless, only a few h15-LOX-2 inhibitors have been reported in the literature to date. Here, aiming to search for novel h15-LOX-2 inhibitors, we used a virtual screening (VS) approach, consisting of four consecutive filters (shape-based matching, 2D structural “dissimilarity”, docking, and careful visual inspection), which were applied to a “curated” version of the ZINC database, pre-filtered for potential drug-like compounds. Six novel h15- LOX-2 inhibitors, with inhibitory potencies in the micromolar range, were identified. Kivalues were determined for two inhibitors, compounds10[Ki= (16.4 ± 8.1) μM] and13[Ki= (15.1 ± 7.6) μM], which showed a mixed-type mechanism of inhibition. According to docking predictions, the identified inhibitors occupy the more solvent-exposed arm of the U-shaped h15-LOX-2 active site’s cavity, possibly blocking the access of the substrate to the active site. The identified inhibitors are structurally different from the few h15-LOX-2 inhibitors reported in the literature, in addition to fulfilling drug-like criteria. Overall, our results provide a valuable contribution to the search for novel inhibitors of h15-LOX-2, a so-far underexploited target enzyme.
Modelling the impact of initiation delay, duration and prior PrEP usage on the prophylactic efficacy of FTC/TDF-containing post-exposure prophylaxis
Authors: Zhang Lanxin , Collins Simon , Fox Julie , von Kleist Max 
Published: July 2024

AbstractIntroductionPre- and post-exposure prophylaxis (PrEP and PEP) are important pillars of the HIV prevention portfolio to reduce the risk of infection just before or after HIV exposure. While PrEP efficacy has been elucidated in many randomized clinical trials, corresponding data for PEP is extremely difficult to obtain in a controlled setting. Consequently, it is almost impossible to study the impact of PEP initiation delay and duration on HIV risk reduction clinically, which would inform recommendations on PEP use.MethodsWe employ pharmacokinetics, pharmacodynamics, and viral dynamics models, along with individual factors, such as drug adherence to investigate the impact of initiation delay and PEP duration on HIV risk reduction. We evaluated PEP using two- and three-drug regimens with a FTC/TDF backbone. Moreover, we study PEP efficacy in the context of PrEP-to-PEP transitions.ResultsIn our simulations, early initiation of PEP emerged as a pivotal factor for HIV risk reduction. We found that 2-drug (FTC/TDF) PEP may insufficiently protect when initiated>1 hour post- exposure. When adding a third drug, early initiation was still a critical factor, however, over 90% efficacy could be achieved when PEP was initiated 48hours post-exposure and taken for at least 14-28days, depending on the efficacy of the third-drug component. When investigating PrEP- PEP transitions, we observed that preceding PrEP can (i) contribute directly to prophylactic efficacy, and (ii) boost subsequent PEP efficacy by delaying initial viral dynamics and building-up drug concentrations, overall facilitating self-managed transitioning between PrEP and PEP.ConclusionsOur study confirms the critical role of early (<48hours) PEP initiation, preferably with three drugs taken for 28days. Self-start with TDF/FTC and later addition of a third drug is better than not self-starting. Furthermore, our study highlights the synergy between recent PrEP intake and PEP and may help to inform recommendations on PEP use.
Epidemiological Parameters of SARS-CoV-2 in the UK during the 2023/2024 Winter: A Cohort Study
Authors: Overton Christopher E. , Fyles Martyn , Mellor Jonathon , Paton Robert S. , Phillips Alexander M. , Glaser Alex , Charlett Andre , Ward Thomas 
Published: July 2024

AbstractEstimating epidemiological parameters is essential for informing an effective public health response during waves of infectious disease transmission. However, many parameters are challenging to estimate from real-world data, and rely on human challenge studies or mass community testing. During Winter 2023/2024, a community cohort study of SARS-CoV-2 was conducted across households in England and Scotland. From this survey, questionnaire data and follow-up testing protocols provided valuable data into multiple epidemiological parameters: namely, the duration of positivity, test sensitivity, and the incubation period. Here, Bayesian statistical modelling methods are developed and applied to estimate the underlying parameters. The duration of LFD positivity is found to increase with increasing age, with a mean of 8.55 days (95% CrI: 7.65 days, 9.44 days) in the youngest age group compared to 10.27 days (95% CrI: 9.85 days, 10.71 days) in the oldest age group. Similarly, test sensitivity, as a function of time since symptom onset, decays fastest in the youngest age group, reaching a minimum sensitivity of 0.26 (95% CrI: 0.16, 0.37) compared to 0.54 (95% CrI: 0.46, 0.6). Such patterns are expected since younger individuals experience less severe symptoms of COVID-19 and are likely to clear the virus faster. Combining the duration of positivity and test sensitivity, we estimate the probability of returning a positive test. Close to symptom onset date, this probability is approximately 95%. However, this rapidly drops off, dropping below 5% after 11.3 days (95% CrI: 9.7 days, 13 days) for the youngest age group and 16.2 days (95% CrI: 15.4 days, 17.1 days) for the oldest age group. For the incubation period, there is no clear pattern by age. Across all age groups, the mean incubation period is 2.52 days (95% CrI: 2.42 days, 2.62 days). This is shorter than the most recent estimates for Omicron BA.5, which is in line with earlier research that found replacing variants had shorter incubation periods.
Laser-driven acceleration of a 94.8 MeV uniform proton beam enhanced by a thin axial absorber rod
Authors: Al-Omari Husam Y. , Yahia Mohamed E. , Almomani Ali M. 
Published: July 2024

Laser-based proton accelerators offer promising advantages for many sensitive applications due to their compact size. However, achieving uniform beams with a narrow energy spread remains a challenge. Here, a beamline simulation is performed using the racein and codes to optimize the spectral and spatial characteristics of a laser-driven proton beam. This beamline, comprised of four magnetic quadrupoles and equipped with a thin axial absorber rod in conjunction with an energy selection aperture for narrowing the energy spread, a carbon scatterer foil for beam spot smoothing, and an angular selection aperture for beam collimation, effectively transports a selected proton beam energy within the range of 50–250 MeV. In this work, laser-accelerated protons with a wide energy spread were transported through the proposed beamline, which was optimized for 109 MeV protons. The protons emerged well-collimated with a significantly narrowed energy spread of 94.8±3.9  MeV (a reduction from the intended 109 MeV due to passage through the scatterer) and a homogenized, 11 mm diameter beam spot while maintaining a transmission efficiency above 2.2%.

Published by the American Physical Society
2024
Small cross section of the synthesis of darmstadtium in the
Ca48+Th232
reaction
Authors: Nasirov A. K. , Yusupov A. R. , Kayumov B. M. 
Published: July 2024

The smallness of the cross section of evaporation residues formed in the hot fusion reaction Ca48+Th232 is analyzed by the dinuclear system model (DNS). The capture probability has been calculated by solving the dynamical equations of motion for the relative distance between the centers of mass of the DNS nuclei. Fusion of nuclei is considered as evolution of the DNS to a stable compound nucleus. The fusion probability has a bell-like shape and quasifission is one of reasons causing smallness of the yield of the evaporation residues products. Another reason is the decrease of the fission barrier for the isotopes Dm275–285 related with the shell effects in the neutron structure. The agreement of the theoretical results obtained for the yield of the evaporation residues with the experimental data measured in the Factory of Superheavy Elements of Joint Institute for Nuclear Research is well.

Published by the American Physical Society
2024
Production of hidden-heavy and double-heavy hadronic molecules at the
Z
factory of CEPC
Authors: Jia Zhao-Sai , Li Gang , Shi Pan-Pan , Zhang Zhen-Hua 
Published: July 2024

With a clean environment and high collision energy, the Circular Electron Positron Collider (CEPC) would be an excellent facility for heavy flavor physics. Using the Monte Carlo event generator ythia, we simulate the production of the charmed (bottom) hadron pairs in the electron-positron collisions at the Z factory of CEPC, and the inclusive production rates for typical candidates of the hidden/double-charm and hidden/double-bottom S-wave hadronic molecules are estimated at an order-of-magnitude level with the final state interactions after the hadron pair production. The predicted cross sections for the hidden-charm meson-meson molecules X(3872) and Zc(3900) are at pb level, which are about two to three orders of magnitude larger than the production cross sections for the double-charm meson-meson molecules Tcc and Tcc*, as the double-charmed ones require the production of two pairs of cc¯ from the Z boson decay. The production cross sections for the hidden-charm pentaquark states Pc and Pcs as meson-baryon molecules are a few to tens of fb, which are about one magnitude larger than those of the possible hidden-charm baryon-antibaryon and double-charm meson-baryon molecules. In the bottom sector, the production cross sections for the Zb states as B(*)B¯* molecules are about tens to hundreds of fb, indicating 106–107 events from a two-year operation of CEPC, and the expected events from the double-bottom molecules are about 2–5 orders of magnitude smaller than the Zb states. Our results shows great prospects of probing heavy exotic hadrons at CEPC.

Published by the American Physical Society
2024
The failure mechanism of field polyethylene gas pipeline with gas leakage at electrofusion joint
Authors: Bao Qing , Wang Baojin , Li Manman , Li Chao , Gao Jin 
Published: July 2024

Purpose
A section of in-service PE gas pipeline in Guocun, Beijing, was found to appear gas leaking at the electrofusion (EF) joint. This study is dedicated to reveal the material cause of EF joint failure to help with a more accurate prediction of service life of PE gas pipe and further normalize the construction of PE gas pipeline.

Design/methodology/approach
Defect detection was carried out on the leaking EF joint using ultrasonic phased array. The mechanical degradation and structural aging behavior was studied by tension test, FTIR technology, TG test and DSC test. The organic components in the soil surrounding the PE gas pipe failure area were qualitatively identified.

Findings
The results showed that the organic surfactants in the soil environment could accelerate the aging behavior of PE material, leading to a deterioration of mechanical properties and a serious reduction in the ability of the PE pipe and EF joint, especially at the welding defect, to resist external force.

Originality/value
A novel study was conducted to investigate the failure cause of the EF joint of in-service PE gas pipe, incorporating the analysis of environmental factors and structural deterioration.
Impact of environmental, social and governance (ESG) on foreign institutional investments in India: a machine learning perspective
Authors: Chaklader Barnali , Chaklader Garima , Shrivastav Santosh Kumar 
Published: July 2024

PurposeThis study thoroughly examines the relationship between environmental, social and governance (ESG) scores and their subcategories with the investment decisions made by foreign institutional investors (FII). These subcategories include resource use, emission reduction and innovation under the environmental pillar, workforce, human rights, community and product responsibility under the social pillar and management, shareholders and CSR strategy under the governance pillar.Design/methodology/approachA machine learning technique known as “topic modeling” is used to analyse the current literature on ESG. To investigate the correlation between ESG scores and their subcategories with the investment decisions made by FII and to address concerns regarding multicollinearity and overfitting, a penalty-based regression model is employed.FindingsThe findings indicate that FIIs invest in firms with higher emission reduction and innovation scores under the environmental indicator. Additionally, firms with high human rights, community and product responsibility scores under the social indicator category have a positive relationship with FII investors. All subcategories of governance indicators, such as corporate social responsibility (CSR), strategy, shareholders and management scores, also positively impact FII investment. Of the three indicators, i.e. ESG, non-promoter FIIs give maximum weightage to governance indicators.Research limitations/implicationsSince ESG is a contemporary topic, the findings on the relationship between different categories of ESG on FII investment will support managers in their FII investment. Also, the study will help the government frame policy decisions on ESG.Originality/valuePrevious studies have explored the impact of the overall ESG indicators on FII investments, but they have not specifically studied the influence of sub-indicators within these categories on investment decisions. By addressing this gap, the study enhances stakeholder theory by identifying and prioritizing the various subcategories of ESG indicators that impact FII investment decisions.
Unveiling the linkages between entrepreneurial culture, innovation capability, digital marketing capability and sustainable competitive performance of manufacturing SMEs: evidence from emerging countries
Authors: Al Koliby Ibraheem Saleh , Mehat Nurul Aini Binti , Al-Swidi Abdullah Kaid , Al-Hakimi Mohammed A. 
Published: July 2024

Purpose
Although the importance of entrepreneurial culture (EC) has been recognized, it remains unclear how EC affects sustainable competitive performance (SCP). This study aims to explore how EC affects SCP via the mediating role of innovation capability (IC) and the moderating role of digital marketing capability (DMC).

Design/methodology/approach
Based on data gathered from manufacturing small and medium-sized enterprises (SMEs) in Malaysia, the proposed model was tested using partial least squares structural equation modeling via SmartPLS software.

Findings
The analysis results indicate that EC affects IC, which in turn has a positive effect on SCP. In addition, IC mediates the EC-SCP relationship. Importantly, DMC positively moderates the EC–SCP relationship.

Research limitations/implications
This study combines IC, DMC and SCP under resource-based view and dynamic capabilities theory into a single framework. Results confirm EC's impact on SMEs' manufacturing sector SCP, with IC mediating this link. However, the cross-sectional design restricts deeper respondent analysis.

Practical implications
This study offers SME managers/owners and decision-makers insights on enhancing EC for better performance and competitive edge. It highlights IC's crucial role in translating EC into innovation and value creation. Policymakers can also use these findings to design programs for SMEs in emerging markets.

Social implications
This study underscores the significance of EC adoption not only to generate a sustainable competitive advantage for the firm but also to increase the social as well as economic well-being of the firm, especially in the context of emerging economies, such as Malaysia; which are characterized by diverse ethnic groups contributing to their unique social fabric.

Originality/value
This work fills the knowledge gap by providing empirical evidence for the mediating and moderating role of IC and DMC, respectively, in the link between EC and SCP, thus significantly contributing to emerging markets, where managers seek to enhance their understanding of using EC for fostering SCP.
Industry 4.0 technologies: an examination of benefits, challenges and critical success factors for implementation in the Saudi construction industry
Authors: Alsehaimi Abdullah Owaimer , Sanni-Anibire Muizz O. 
Published: July 2024

Purpose
The construction industry is witnessing a paradigm shift as a consequence of the fourth industrial revolution (IR 4.0). The implementation of IR4.0 technologies is, however, elementary in emerging economies such as Saudi Arabia. Therefore, the purpose of this paper is to carry out an examination of benefits, challenges and critical success factors for IR4.0 implementation in the construction industry in Saudi Arabia.

Design/methodology/approach
The methodology entailed a thorough review of the extant literature and consultation with experienced construction professionals in Saudi Arabia through questionnaire surveys. The data collected was further analyzed using the relative importance index approach and the confirmatory factor analysis.

Findings
The most important benefits, challenges and critical success factors established by this study include “Improved Communication and Coordination,” “Cost of implementation (initial investment and maintenance)” and “Clear goals and objectives,” respectively. Confirmatory factor analysis established a theoretical model to serve as a foundation for IR4.0 adoption in the Saudi construction industry.

Research limitations/implications
The limitations may be perceived in terms of the local context of the research, as well as the sample size. This prevents the potential for generalization of the study’s results.

Practical implications
It is of practical value to the Saudi construction industry in facilitating the successful implementation of technology through policies, frameworks and best practice guidance.

Originality/value
The study advances the theoretical knowledge of technology implementation in the construction industry. Emerging economies such as Saudi Arabia seeking to leverage the capabilities of digital technologies will find the results of this to be of crucial value.
The effects of geographical and business proximity on affiliates’ R&D investment: a proximity theory perspective
Authors: Zhao Yuejiao , Zheng Li , Zhao Ruofan 
Published: July 2024

Purpose
This study aims to examine the impact of geographical and business proximity between parent companies and affiliates on R&D investments in business groups. Furthermore, it compares the moderating effect of value chain participants’ bargaining power and the performance-aspiration gap.

Design/methodology/approach
This study uses data from 411 Chinese private manufacturing listed firms affiliated with business groups. This paper conducts regression analysis using Stata 16.0 software. Additionally, this paper employs combined random effects regression models, the 2SLS method and GMM method.

Findings
Geographical distance between focal affiliates and parent companies is negatively related to focal affiliates’ R&D. The higher the business proximity between focal affiliates and parent companies, the more R&D investments are made. Further research shows that with stronger bargaining power and a wider performance-aspiration gap, the negative relationship between geographical distance and R&D investment weakens.

Originality/value
This study contributes to the R&D investment literature by offering a novel perspective on why proximity influences affiliates’ R&D investments in Chinese business groups. This study enriches the proximity theory by introducing business proximity as a new dimension into the framework. Furthermore, this study highlights the boundary conditions of the proximity theory by ascertaining the moderating effects of bargaining power and the performance-aspiration gap.
Unleashing entrepreneurial potential: venture creation and self-directed experiential learning on social media amongst secondary school-aged business owners
Authors: Jim Vanessa H.C. , Chow Jessie M.L. , Ward Donald F.B. 
Published: July 2024

PurposeThis research paper aims to explore how secondary school-aged business owners utilise social media to engage in informal learning. The authors make use of the concept of a self-directed experiential learning cycle to empirically explore adolescents’ entrepreneurial learning processes without formal guidance or curriculum.Design/methodology/approachThe study adopts a one-on-one interview approach with a critical incident technique in interviewing to examine the experiences of 10 Grade 9–11 business owners who run social media-based businesses on Instagram.FindingsThe results demonstrate that student business owners were able to capitalise on social media for venture creation and informal learning. They effectively engaged in experiential learning cycles with active help-seeking and mentorship in response to challenges in their business journey. A variety of resources within social media, their social circle and the internet were employed by students, highlighting the role the self-directed element plays in their experiential learning process.Practical implicationsThe research urges institutions to recognise the potential of informal learning on social media and offer more support to strengthen students’ learning.Originality/valueThis research represents the first exploratory study on the potential of school-age teens’ self-initiated informal entrepreneurial learning while testifying the theory of the self-directed experiential learning cycle in the context of social media businesses. The study offers novel insights into the fields of students’ informal learning, entrepreneurial learning and social media learning.