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Nevin Manimala Statistics

2D-QSAR-guided design of potent carbamate-based inhibitors of acetylcholinesterase

PLoS One. 2025 May 20;20(5):e0320789. doi: 10.1371/journal.pone.0320789. eCollection 2025.

ABSTRACT

Alzheimer’s disease (AD) causes a progressive decline in memory, along with impairments in other cognitive abilities. The main pharmacological target for Alzheimer’s disease (AD) treatment is acetylcholinesterase (AChE), a biochemical enzyme belonging to the cholinesterase (ChE) family. In the search for novel hit compoundswith potential as future Alzheimer’s therapies, a series of carbamates derivatives were designed and evaluated using computational approaches including QSAR modeling, molecular docking, ADMET profiling, and molecular dynamics simulations. The following study focused on the development of a QSAR model with satisfactory statistical properties. ADMET analysis on the designed ligands, demonstrated good pharmacokinetic properties. Molecular docking identified M6 as a promising AChE binder with a docking score of -11.200 kcal/mol, while the Donepezil control returned a docking score of -10.800 kcal/mol. The validity of the docked complex was confirmed using molecular dynamics simulations, where the trajectory plots of M6 were found to be stable and consistent over 100 ns intervals. The enclosed study highlights M6 as a novel chemical starting point (CSP) (i.e., hit compound) targeting AChE as a potential therapeutic strategy against AD.

PMID:40393030 | DOI:10.1371/journal.pone.0320789

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Nevin Manimala Statistics

Roadkill in a Mediterranean island: Evaluating ten-years of official records

PLoS One. 2025 May 20;20(5):e0322644. doi: 10.1371/journal.pone.0322644. eCollection 2025.

ABSTRACT

Roadkill is a global issue contributing to biodiversity decline which is increasingly recognized by scientists and decision-makers. In Cyprus, a biodiversity hotspot with one of the highest road densities in Europe, the impact of roads on wildlife has been largely overlooked due to the absence of life-threatening collisions. We analysed data from a 10-year roadkill dataset (2013-2022) collected systematically by the Department of Public Works across 27 main roads, primarily aimed at driver safety. Due to the absence of spatial attributes for roadkill locations, the dataset was analysed to identify taxonomic, seasonal, and temporal roadkill trends in Cyprus for the first time. A total of 1,985 roadkill incidents were recorded, involving seven wildlife taxa: foxes (44%), birds (26%), hedgehogs (11.5%), snakes (7%), hares, rats, and lizards. Most roadkill occurred in the Nicosia district (65%). Statistical analyses using chi-square tests with post-hoc Bonferroni corrections revealed strong associations between road types and taxa. Fox and bird roadkill incidents were most common on highways, while hedgehogs and snakes were frequent on secondary interurban or rural roads. Roads near protected areas exhibited higher roadkill frequencies than highways. A positive relationship between traffic volume and roadkill risk was evident, with higher traffic roads posing greater risks. Seasonal patterns showed increased roadkill during spring and summer, peaking in June. This synthesis provides crucial insights into roadkill patterns, offering guidance for conservation and mitigation actions. However, the current monitoring system, focused on driver safety, is inadequate for comprehensive roadkill reporting. Key limitations, such as the absence of spatial data and weaknesses in the protocol, have been identified, with recommendations for improvement proposed to enhance future monitoring efforts.

PMID:40393015 | DOI:10.1371/journal.pone.0322644

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Nevin Manimala Statistics

Pediatric eosinophilic esophagitis: survey of gastroenterologists from Latin America and Spain

Bol Med Hosp Infant Mex. 2025;82(2):121-128. doi: 10.24875/BMHIM.24000110.

ABSTRACT

BACKGROUND: Eosinophilic esophagitis (EoE) is an immuno-allergic disease characterized by esophageal dysfunction and eosinophilic infiltration of the esophagus. Its prevalence has increased, making it the leading cause of dysphagia and food impaction in children and adolescents. Understanding the approach taken by pediatric gastroenterologists in different regions is crucial.

METHOD: Multicenter and cross-sectional observational study, carried out through a virtual questionnaire during 2022, answered voluntarily and anonymously. Percentage descriptive statistics were performed.

RESULTS: 118 responses were obtained. Approximately 3% of physicians diagnose up to two cases of eosinophilic esophagitis per year. About 55.9% performed 3-4 biopsies in the upper and lower thirds of the esophagus for diagnosis. Initial treatments in patients without stenosis: proton pump inhibitors (PPI) 33.9%, triple therapy (TT) (PPI + diet + topical corticosteroids [TCSs]) 26.27%, and combined (diet + PPI) 21%. Patients with stenosis: TT 52.58%, combined (TCSs + PPI) 13.4%. Initial dietary treatment: according to allergy tests 26.2%, empirical exclusion of 6-8 foods 25.4%, and 2-4 foods 23.7%. The first endoscopic control is performed at 8 and 12 weeks in 46.6% and 38%, respectively. 52% referred to an allergist and 47.4% to nutrition. About 48.3% do not monitor basal cortisol in corticosteroid treatment for more than 3 months.

CONCLUSION: The diagnostic and therapeutic approach in EoE is heterogeneous. Dietary treatment shows the exclusion of a large number of foods and monitoring the prolonged use of corticosteroids is not a common practice.

PMID:40393006 | DOI:10.24875/BMHIM.24000110

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Nevin Manimala Statistics

Results of a concurrent training protocol in muscle function and quality of life in the pediatric population with type 1 diabetes: a pilot study in public health

Bol Med Hosp Infant Mex. 2025;82(2):129-137. doi: 10.24875/BMHIM.24000117.

ABSTRACT

BACKGROUND: Type 1 diabetes mellitus (T1DM) prevalence has increased in prevalence worldwide. T1DM is characterized by negative changes in glycemic control (e.g., increased risk of hypoglycemia) and moreover negatively impacts the quality of life and muscle function of the pediatric population with the disease.

METHOD: seven participants of the Hospital Dr. Exequiel González Cortés (age 11 [10-13] years, 4 male and 3 female) participated in a 12-week, twice-weekly concurrent training program plus continuous glucose monitoring (CGM). The participants underwent the following assessments: anthropometric measurements (weight, height, and BMI), glycemic control (Glycated hemoglobin [HbA1c], hypoglycemic events diaries, time in range, and glycemic diaries), muscle function (standing broad jump, prone plank, 10 maximum repetitions [10RM] squat, and chest press), quality of life (Kidscreen-27 questionnaire), and aerobic capacity (20 m shuttle run test). Statistical analysis used the Shapiro-Wilk test (normality), one-way Analysis of variance (differences between months), and paired t-test (pre-post differences).

RESULTS: The HbA1c increased (p = 0.047). Muscle function improved in standing broad jump (p = 0.03), prone plank (p = 0.01), 10RM squat (p = 0.03), and 10RM chest press (p = 0.01). Quality of life increased in physical function (p = 0.03) and total score (p = 0.01). The running distance in the 20 m shuttle run test increased (p = 0.01).

CONCLUSION: The concurrent training program plus CGM is effective in improving quality of life, muscle function, and running capacity in the pediatric population with T1DM.

PMID:40393004 | DOI:10.24875/BMHIM.24000117

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Nevin Manimala Statistics

College student sports betting experiences and behaviors at a U.S. public university

J Am Coll Health. 2025 May 20:1-8. doi: 10.1080/07448481.2025.2503840. Online ahead of print.

ABSTRACT

Objective: The primary goal was to evaluate college student sports gambling experiences and behaviors. Participants: A college student convenience sample (n = 575) was recruited at an on-campus health service during the fall 2024 semester. Methods: Clinical, public health, and health promotion staff collaborated to create a 16-item survey derived from validated screening tools, a recent national poll, and novel questions of interest informed by staff experience. Descriptive statistics summarize key data, chi-square analysis evaluates demographic differences, and an exploratory thematic analysis categorizes qualitative feedback. Results: There were significant differences (p < 0.05) in sports gambling experiences and behaviors for enrollment level and gender. Students reported knowing people with sports betting problems, experiencing pressure to sports gamble, and expressed concern about the online sports betting industry. Bettors endorsed several at risk behaviors. Conclusion: These findings identify opportunities for greater research, prevention, and support of college students around this rapidly evolving issue.

PMID:40393000 | DOI:10.1080/07448481.2025.2503840

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Nevin Manimala Statistics

Assessment of a decentralization model in improving treatment and care of visceral leishmaniasis in Turkana County, Kenya: A mixed method study

PLoS One. 2025 May 20;20(5):e0323990. doi: 10.1371/journal.pone.0323990. eCollection 2025.

ABSTRACT

BACKGROUND: Visceral Leishmaniasis (VL) is a vector-borne disease caused by the protozoa Leishmania and transmitted by sandflies. Up to 60% of all VL cases worldwide occur in East Africa. Given its ranking as a main cause of death among the parasitic infections worldwide, VL constitutes a serious global health concern. In Turkana County, the Foundation for Innovative New Diagnostics has undertaken significant work in supporting the decentralization of access to diagnosis and treatment, expanding from six health facilities giving VL care in 2018 to twenty-two in 2022. This study sought to assess the decentralization of VL services in Turkana to inform policy at the county and national levels.

METHODS: This was a mixed methods cross-sectional survey conducted in four selected health facilities within Turkana County, between November 2023 and February 2024. Quantitative data involved data abstraction from records of VL patients between January 2018 to December 2022. For the qualitative data, 13 in-depth interviews were conducted with VL patients, 16 key informant interviews (KIIs) with healthcare workers, and seven KIIs with the county health management team members. Descriptive analysis of the quantitative data and thematic analysis of qualitative data were performed to assess the decentralization model in improving VL treatment and care in Turkana County.

RESULTS: The community had low knowledge of VL signs and symptoms. The mean delay time since the onset of symptoms before seeking medical care was 46.9 days. This long delay was mainly attributed to the long distance to the health facilities and the high costs of accessing the treatment facilities. Majority of the patients sought traditional treatments first before visiting the health facilities. Further, health workers indicated that the decentralization model has led to accurate diagnosis of VL and improvement of the infrastructure within the health facilities.

CONCLUSION: The study observed low awareness of VL disease among patients that contributed heavily to delayed time to diagnosis. This calls for revamped health education and awareness campaigns among the communities living in VL endemic areas to promote positive behaviour change for effective control and elimination of the disease.

PMID:40392936 | DOI:10.1371/journal.pone.0323990

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Nevin Manimala Statistics

Enhancing ERα-targeted compound efficacy in breast cancer threapy with ExplainableAI and GeneticAlgorithm

PLoS One. 2025 May 20;20(5):e0319673. doi: 10.1371/journal.pone.0319673. eCollection 2025.

ABSTRACT

Breast cancer remains a major cause of mortality among women globally, driving the need for advanced therapeutic solutions. This study presents a novel, comprehensive methodology integrating explainable artificial intelligence (AI), machine learning models, and genetic algorithms to enhance the bioactivity and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties of compounds targeting estrogen receptor alpha (ER[Formula: see text]). By employing SHAP (SHapley Additive exPlanations) and LassoNet, we identified and refined 50 critical molecular descriptors from an initial set of 729, significantly influencing the prediction of bioactivity. The selected descriptors were systematically validated, bolstering the predictive robustness of our models, which demonstrated a mean coefficient of determination of 77[Formula: see text] for bioactivity and high accuracy scores of 90.2[Formula: see text], 93.7[Formula: see text], 89.5[Formula: see text], 87.3[Formula: see text], and 95.8[Formula: see text] for absorption, distribution, metabolism, excretion, and toxicity, respectively. Further optimization through genetic algorithms identified candidate compounds with superior bioactivity, achieving pIC50 values as high as 10.05, surpassing the previously observed peak values in the dataset. These results underscore the potential of leveraging advanced machine learning and optimization techniques to accelerate the discovery of effective cancer therapies.

PMID:40392928 | DOI:10.1371/journal.pone.0319673

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Nevin Manimala Statistics

Adverse events affecting recovery from seasonal influenza vaccination in the hypertensive population: A population-based pharmacovigilance analysis

PLoS One. 2025 May 20;20(5):e0310474. doi: 10.1371/journal.pone.0310474. eCollection 2025.

ABSTRACT

Seasonal influenza vaccination is crucial for preventing influenza and its complications. Data from the United States Vaccine Adverse Event Reporting System (VAERS) indicate a higher proportion of adverse events (AEs) after influenza vaccination in hypertensive people. However, there is limited evidence on AEs in hypertensive people following seasonal influenza vaccination. We identified 4647 individuals aged 18 years or older with a history of hypertension who received seasonal influenza vaccination and 6380 seasonal influenza-vaccine-induced AEs between 1 January 2013 and 23 June 2023 from VAERS. We identified two groups for comparison: recovery and no recovery from seasonal influenza-vaccine-induced AEs. Propensity score matching (PSM) was performed to adjust for potential confounding factors, including demographic characteristics (age, sex, and region) and season of onset. Cox regression analysis was used to calculate the risk ratio of reported adverse events (AEs) that affected recovery after seasonal influenza vaccination. Most AEs were nonserious and occurred within 48 hours. The most common AEs were general disorders and administration site conditions (therapeutic and non-therapeutic responses, inflammation) and musculoskeletal and connective tissue disorders (musculoskeletal and connective tissue pain and discomfort, bursal disorders, joint-related signs, and symptoms). All three types of seasonal influenza vaccines were associated with injection site reactions (47.07% trivalent influenza vaccine [TIA], hazard ratio, HR 2.04, 95% confidence interval, CI 1.22-3.40; 20.00% quadrivalent influenza vaccine [QIA], HR 2.81, 95% CI, 1.81-4.37; 67.48% influenza vaccine, unknown manufacturer [FLUX], HR 2.83, 95% CI, 1.12-7.15) and were the AEs affecting the largest proportion of delayed recoveries in the hypertensive population. Potential AEs following seasonal influenza vaccination may affect the recovery of the hypertensive population. The majority of AEs reported were general disorders, predominantly injection site reactions, and nonserious.

PMID:40392910 | DOI:10.1371/journal.pone.0310474

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Nevin Manimala Statistics

Extended Levett trigonometric series

PLoS One. 2025 May 20;20(5):e0320045. doi: 10.1371/journal.pone.0320045. eCollection 2025.

ABSTRACT

An extension of two finite trigonometric series is studied to derive closed form formulae involving the Hurwitz-Lerch zeta function. The trigonometric series involves angles with a geometric series involving the powers of 3. These closed formulae are used to derive composite finite and infinite series involving special functions, trigonometric functions and fundamental constants. A short table summarizing some interesting results is produced.

PMID:40392903 | DOI:10.1371/journal.pone.0320045

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Nevin Manimala Statistics

Assessment of awareness level about consequences of missing teeth in Qassim region, Saudi Arabia

PLoS One. 2025 May 20;20(5):e0322325. doi: 10.1371/journal.pone.0322325. eCollection 2025.

ABSTRACT

Missing teeth is a prevalent dental health problem that can lead to several unfavorable consequences, including dental caries, periodontal disease, bone deterioration, jaw disorders, malocclusion, and irregular teeth alignment. This Study aims to assess awareness of the consequences of missing teeth in the Qassim region, Saudi Arabia. A cross-section study was conducted, including 216 Saudi adults from Qassim, while children were excluded. Data were collected using an online questionnaire, which consisted of two parts: the first part gathered participants’ demographic data, and the second part included questions assessing their awareness level regarding teeth loss. Descriptive statistical analysis, bivariate chi-square test, and multivariate logistic regression analysis were performed using SAS OnDemand for academics. Among the 216 participants, 129 (59.7%) were females and 69 (31.9%) were between the ages of 26 and 35. The study revealed that 60.2% of participants were knowledgeable about treatment options for missing teeth. However, a lack of knowledge regarding available treatment options was significantly associated with age (P-value < .0001), education level (P-value 0.0336), and income level (P-value 0.0037). In this study, only 62.5% of participants reported being aware of the consequences of missing teeth. A significant number of the participants lacked awareness of these consequences, with the highest percentage of unawareness observed among the uneducated. Hence, educating patients about the complications of not replacing missing teeth is crucial, as it can improve their attitude toward treatment and enhance their quality of life.

PMID:40392894 | DOI:10.1371/journal.pone.0322325