Nevin Manimala

J Chem Inf Model. 2025 May 27. doi: 10.1021/acs.jcim.5c00871. Online ahead of print.

ABSTRACT

Accurately predicting the diverse bound-state conformations of small molecules is crucial for successful drug discovery and design, particularly when detailed protein-ligand interactions are unknown. Established tools exist, but efficiently exploring the vast conformational space remains challenging. This work introduces Moltiverse, a novel protocol using enhanced sampling molecular dynamics (MD) simulations for conformer generation. The extended adaptive biasing force (eABF) algorithm combined with metadynamics, guided by a single collective variable (radius of gyration, RDGYR), efficiently samples the conformational landscape of a small molecule. Moltiverse demonstrates comparable accuracy and, in some cases, superior quality when benchmarked against established software like RDKit, CONFORGE, Balloon, iCon, and Conformator in the Platinum Diverse Data set for drug-like small molecules and the Prime data set for macrocycles. We present multiple quantitative metrics and statistical analysis for robust conformer generation algorithm comparisons and provide recommendations for their improvement based on our findings. Our extensive evaluation shows that Moltiverse is particularly effective for challenging systems with high conformational flexibility, such as macrocycles, where it achieves the highest accuracy among the tested algorithms. The physics-based approach employed by Moltiverse effectively handles a wide range of molecular complexities, positioning it as a valuable tool for computational drug discovery workflows requiring accurate representation of molecular flexibility.

PMID:40421608 | DOI:10.1021/acs.jcim.5c00871

Trop Med Int Health. 2025 May 27. doi: 10.1111/tmi.14133. Online ahead of print.

ABSTRACT

INTRODUCTION: Chronic communicable diseases, such as tuberculosis, HIV, hepatitis B, and hepatitis C, remain major global health challenges. Effective treatment adherence is crucial for improving patient outcomes and health education plays a key role in enhancing adherence. However, evidence for the most effective educational interventions remains limited.

OBJECTIVE: This study aimed to evaluate the effectiveness of health education interventions in improving treatment adherence among patients with chronic communicable diseases.

METHODS: A systematic review and meta-analysis were conducted following the preferred item for systematic review and meta-analysis (PRISMA) guidelines. Comprehensive searches were performed in PubMed, CINAHL, Scopus, and the Web of Science for studies published between 2015 and 2024. Eligible studies included randomised controlled trials. Quality assessment was conducted using the Joanna Briggs Institute critical appraisal tools. Statistical analysis was performed using the Mantel-Haenszel method to estimate odds ratios (OR) and standardised mean differences (SMD) with 95% confidence intervals (CI) using a random effects model. Meta-regression was conducted to explore potential sources of heterogeneity.

RESULTS: Seventeen studies involving 4,157 participants were included. Health education interventions significantly improved treatment adherence compared to usual care (OR 2.42; 95% CI: 1.58-3.72; p <0.0001). Subgroup analyses showed the highest effectiveness in remote-based interventions (OR 5.65; 95% CI: 2.37-13.47), among patients with tuberculosis (OR 6.52; 95% CI: 3.59-11.84), and in upper-middle-income countries (OR 4.54; 95% CI: 1.54-13.39). Meta-regression indicated that younger participant age and intervention type were significant moderators, with media-based and remote-based showing greater effectiveness.

CONCLUSION: Health education interventions significantly improve treatment adherence among patients with chronic communicable diseases, particularly those with tuberculosis and hepatitis C. Remote-based models, such as mHealth platforms and digital reminders, demonstrate the highest effectiveness, especially in low- and middle-income countries where stigma and limited healthcare access remain key barriers.

PMID:40421588 | DOI:10.1111/tmi.14133

J Child Adolesc Psychiatr Nurs. 2025 May;38(2):e70026. doi: 10.1111/jcap.70026.

ABSTRACT

PROBLEM: Adolescence is a challenging period of development characterised by social, physical, and cognitive changes. During this period, adolescents are particularly vulnerable to experiencing loneliness, burnout, and depressive symptoms. This study was conducted to determine the mediating role of school burnout in the relationship between adolescents’ perception of loneliness and quality of life.

METHODS: This descriptive and correlational study was conducted with 301 adolescent students from a public high school in the capital of Türkiye. The data were collected using the Personal Information Form, the UCLA Loneliness Scale Short Form, the Quality of Life Scale for Children, and the School Burnout Scale. Descriptive statistics, Kruskal-Wallis analysis of variance, Mann-Whitney U test, and Spearman correlation analysis were conducted to evaluate the data. The mediating role of school burnout was examined through mediating variable analysis using Model 4 with the SPSS PROCESS macro.

FINDINGS: As a result of the research, loneliness, school burnout, and quality of life of adolescents are at medium levels. Loneliness negatively impacts adolescents’ quality of life, with school burnout serving as a mediating factor. Addressing school burnout may improve outcomes.

CONCLUSION: In line with the study’s results, not only nurses but also teachers, counselling units and families should participate in planning traning and practices that will positively affect adolescents’ loneliness, quality of life and school burnout. Social support mechanisms in schools should be strengthened.

PMID:40421587 | DOI:10.1111/jcap.70026

Work. 2025 Jun;81(2):2713-2725. doi: 10.1177/10519815241311188. Epub 2025 Feb 28.

ABSTRACT

BackgroundThe principle of HRM requires employees to come up with novelty and creative ideas in work organizations. Prior research viewed high-performance work systems (HPWS) as an essential factor that promotes innovation and performance outcomes as it encourages employee creativity, risk-taking, and experimentation.ObjectiveThe current study investigated the influence of HPWS on innovative work behavior in medium-sized manufacturing enterprises through work engagement. Although much has been done to analyze various outcomes of high-performance work systems in large-scale manufacturing industries, little is known about its implementation amongst medium-sized manufacturing enterprises in Malaysia.MethodsThis study employed a group of 170 middle-management employees from medium-sized manufacturing businesses in Klang Valley, Malaysia. To perform the analysis, the researchers used SmartPLS 3.0 software. The list of medium-sized enterprises in the Klang Valley area was obtained from SME Corporation Malaysia. G*Power version 3.1.9.2 statistical program was used to perform power analysis in determining the minimum sample size for this study. The theory of job demands-resources (JD-R) model underpins the linkages between HPWS and IWB of employees in medium-sized manufacturing enterprises.ResultsThe outcome indicated a noteworthy relationship between innovative work behavior and selective staffing, mentoring, and employee participation. Additionally, the study demonstrated that work engagement is crucial in promoting innovative work behavior with a medium effect size. Moreover, the connection between selective staffing, mentoring, and employee participation is mediated by work engagement.ConclusionsThis research expands the existing information on ways to implement HPWS in medium-sized manufacturing companies. Moreover, it offers practical guidance to decision-makers, especially in promoting innovation among staff through effective high-performance work practices.

PMID:40421564 | DOI:10.1177/10519815241311188

Work. 2025 Jun;81(2):2662-2669. doi: 10.1177/10519815251320268. Epub 2025 Feb 26.

ABSTRACT

Background:Firefighters are exposed to a wide range of psychological and physical hazards. Objective: The present study, in 2023 was conducted to investigate the impact of job-related stress and shift work on the cognitive abilities of firefighters in an oil field located in western Iran. Methods: The cognitive performance and job stress levels of study participants were evaluated using IVA-2 software version 2020 and OSIPOW questionnaire, respectively. Results were analyzed using SPSS software version 2022. Results: The study found a significant discrepancy in cognitive performance between day and night shifts (P < 0.001) for firefighters. During the day shift, Auditory Persistence and Visual Stamina had the highest (100.88) and lowest (84.04) scores, respectively, while the night shift had higher scores in Auditory Speed and Visual Sensory-Motor. Overall, cognitive performance was better during the day shift, but both shifts had a notable gap in average scores with a baseline. Shift work is connected to role duality (P < 0.05), responsibility (P < 0.001), and the physical environment (P < 0.001). Furthermore, the attention scale is connected to the physical environment (P < 0.05). Conclusion: Firefighters’ performance is impacted by shift work and job stress, even under normal conditions. To maintain and improve cognitive abilities, corrective actions should focus on improving efficiency, creating suitable working conditions, and improving shift work management. Prioritizing individual responsibility is also suggested based on the correlation between stress and cognitive performance.

PMID:40421563 | DOI:10.1177/10519815251320268

Work. 2025 Jun;81(2):2598-2606. doi: 10.1177/10519815241311189. Epub 2025 Feb 20.

ABSTRACT

BackgroundDisproportionately increased workload is one of the main reasons affecting work performance. Healthcare workers who got infected by COVID-19 were further affected mentally and physically which had an impact on their work performance.ObjectiveIn this study, we aimed to show whether work performance is affected even in people with mild Covid 19 disease or whether it is a part of Post-Acute COVID-19 Syndrome (PACS).MethodsThirty healthcare workers in a tertiary hospital had COVID-19 one month ago and gender and age matched 30 healthy workers without a history of COVID-19 (control group) was enrolled between January 2021 and March 2021. Work performance was assessed on a 7-point Likert scale. Participants performed 1-min sit-to-stand test (1MSTS), 5 times sit-to-stand test (5TSTS), and 6-min walk test (6MWT).ResultsAll participants in the COVID-19 group had a mild (non-hospitalized) form of the disease. 23 patients had ongoing symptoms 4-7 weeks after the initial symptoms of COVID-19 (fatigue/malaise (n = 9), myalgia/arthralgia (n = 7), cough (n = 7), loss of smell/taste (n = 5), headache (n = 5), dyspnea (n = 4), and diarrhea (n = 1). The increase in systolic blood pressure after 6MWT was higher in the COVID group (p = 0.018).ConclusionThe functional status and work performance in healthcare workers with COVID-19 infection were negatively affected in the first month even if the disease severity was mild. It is important to prevent both acute and long-term physical and mental complications of the disease and to ensure that these strategies improve the functional status and work performance of healthcare professionals.

PMID:40421562 | DOI:10.1177/10519815241311189

Work. 2025 Jun;81(2):2670-2677. doi: 10.1177/10519815251319231. Epub 2025 Feb 26.

ABSTRACT

BACKGROUND: People who are unable to work because of a disability are at risk of social exclusion, so a special programme was introduced in Slovenia – the Social Inclusion Programme (SIP) – to support, maintain and develop the work skills, social skills and social integration of unemployable people with disabilities.

OBJECTIVE: To assess to what extent inclusion in the SIP benefits the programme’s users.

METHODS: In the period between 2020 and 2023, 752 users were enrolled in the SIP at 22 programme providers with units in 45 locations throughout Slovenia, who were assessed by vocational rehabilitation professionals on a 6-month basis. The professionals used a questionnaire that comprised demographic data, health status, frequency of participation in the SIP programme, and ratings of three domains (work adaptability, personality adaptability and interpersonal relationships).

RESULTS: Because of the large sample size, the worsening of the mean ratings of personality adaptability and interpersonal relationships was statistically significant, but it was negligible from the practical viewpoint. There was no statistically significant change regarding work adaptability. In all three domains, young people showed a slight improvement on average, whereas older people showed more deterioration on average than the middle-age group.

CONCLUSION: Overall, the work-related and social skills of the programme users remained practically unchanged over a period of approximately two to three years. This can probably be considered a success, because substantial deterioration would likely have occurred without the programme.

PMID:40421561 | DOI:10.1177/10519815251319231

Clin J Pain. 2025 May 27. doi: 10.1097/AJP.0000000000001302. Online ahead of print.

ABSTRACT

OBJECTIVES: Attrition from pediatric chronic pain clinics limits patients from receiving maximum benefit from evidence-based interventions, with likely persistence of chronic pain, functional and psychosocial impairments. We aimed to determine attrition prevalence from interdisciplinary pediatric outpatient chronic pain clinics and identify any associated patient and caregiver factors.

METHODS: A retrospective analysis was performed of longitudinal data from patients and caregivers attending 10 interdisciplinary pediatric outpatient chronic pain clinics in Australia or New Zealand contributing to the Paediatric electronic Persistent Pain Outcomes Collaboration (PaedePPOC) database. Data was retrieved for patient attrition, patient and caregiver factors at treatment commencement and subsequent documentation of the episode end for treatment completers and non-completers. Statistical associations with patient attrition were assessed using logistic regression analyses.

RESULTS: The prevalence of patient attrition was 19.3% in the PaedePPOC cohort (N=1051), occurring steadily over 11 months. Patients ending their treatment prematurely presented with longer pain duration (>12 mos) (χ2(1, n=879)=8.23, P=0.004) than treatment completers. In the regression model, only older patient age (P=0.010) and higher caregiver psychosocial burden (P=0.025) at treatment commencement were associated with attrition. While pain intensity, patient physical and psychosocial functioning scores and caregiver partner status were not.

DISCUSSION: One in five patients commencing an interdisciplinary pediatric outpatient chronic pain clinic intervention did not complete it. Identifying patients at pre-intervention screening with longer pain duration, older in age and from families with greater reported caregiver burden and providing tailored supports may minimize attrition, therefore optimizing efficiency of service provision.

PMID:40421547 | DOI:10.1097/AJP.0000000000001302

Hypertension. 2025 May 27. doi: 10.1161/HYPERTENSIONAHA.125.24980. Online ahead of print.

ABSTRACT

BACKGROUND: The field of renal denervation remains challenged by the inability to confirm successful ablation of the targeted renal sympathetic nerves. The availability of technology to measure regional blood flow in real-time makes sympathetic control of the renal vasculature a logical end point to assess effective renal denervation, but autoregulatory mechanisms mask effects on mean renal blood flow. We hypothesized that renal sympathetic vasomotion, a novel marker of rhythmic sympathetic control, reflects successive rounds of catheter-based radiofrequency renal denervation.

METHODS: To test this, 10 pigs underwent unilateral surgical renal denervation, recovered for at least 7 days, and then underwent 4 successive rounds of catheter-based radiofrequency denervation of the contralateral kidney. Bilateral renal blood flow velocity and abdominal aortic pressure were measured before and after ablations to calculate renal vasomotion.

RESULTS: Before catheter-based denervation, the renal vasomotion profiles of the innervated and surgically denervated kidneys differed significantly (P<0.005). Ablation of the largest renal branch artery reduced renal sympathetic vasomotion by 52%. Ablation of the remaining renal branch arteries reduced sympathetic vasomotion by 95% from baseline and eliminated the statistical differences between surgically and catheter-denervated kidneys. Two additional rounds of catheter denervation of the main renal artery did not consistently decrease the renal sympathetic vasomotion magnitude any further.

CONCLUSIONS: These results indicate that renal sympathetic vasomotion could provide intraprocedural feedback for interventionalists performing catheter-based renal denervation and thereby improve the efficacy, safety, and consistency of this antihypertensive intervention.

PMID:40421540 | DOI:10.1161/HYPERTENSIONAHA.125.24980

Birth. 2025 May 27. doi: 10.1111/birt.12920. Online ahead of print.

ABSTRACT

BACKGROUND: Community births (those in homes or freestanding birth centers) are increasing in the US, although they still represent a small percentage of total births. Research shows that community births can offer positive outcomes for low-risk individuals, such as fewer interventions and greater satisfaction. However, when perinatal complications arise, transfer to hospital can result in negative care outcomes and experiences. Effective integration of care and respectful communication between community and hospital providers during transfers are crucial for improving quality care measures. This study aimed to investigate the experiences and outcomes of individuals transferring from community settings to an urban US hospital with established transfer guidelines.

METHODS: This multi-method study, utilizing descriptive statistics and a grounded theory approach, explores the outcomes and experiences of individuals transferring from planned home or birth center births to hospital care for intrapartum management from August 2019 to August 2020. We included participants who were 18 or older, English-speaking, and had experienced a live birth following transfer from home or birth center to hospital. Quantitative outcomes were obtained through chart review. Qualitative interviews were conducted within 6 weeks post-birth, recorded, transcribed, and analyzed using constant comparative analysis.

RESULTS: A total of 82 individuals transferred during the study period, with 23 participating in qualitative interviews, we identified 5 major themes: seamless transfer, teamwork, respectful care, changing expectations, and a complex relationship with autonomy and decision-making. Participants valued smooth communication, midwife-to-midwife transfer of care, and the balance between autonomy and reliance on provider recommendations during transfers.

DISCUSSION: Understanding the experiences of those who transfer from community settings to hospitals is crucial for improving perinatal care. With established guidelines for transfer in place to facilitate collaboration across care providers and birth settings, transfers can be managed effectively, resulting in respectful experiences of care with positive health outcomes.

PMID:40421515 | DOI:10.1111/birt.12920