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13 pages, 253 KB  
Study Protocol
Novel Biomarkers for Prognostic Assessment of Patients with Acute Exacerbation of COPD in the Emergency Department—Tools to Enhance the Quality of Care in Critical Patient Management
by Raluca Mihaela Tat, Sonia Luka, Eugenia Maria Lupan-Mureșan, George Teo Voicescu, Luca David, Adela Golea and Ștefan Cristian Vesa
Diagnostics 2026, 16(1), 122; https://doi.org/10.3390/diagnostics16010122 - 1 Jan 2026
Viewed by 389
Abstract
Background/Objectives: Chronic obstructive pulmonary disease (COPD) remains a major global health problem, affecting over 300 million people worldwide. Its high morbidity and mortality rates impose substantial psychosocial and financial burdens on patients and healthcare systems. In the emergency setting, managing acute exacerbations [...] Read more.
Background/Objectives: Chronic obstructive pulmonary disease (COPD) remains a major global health problem, affecting over 300 million people worldwide. Its high morbidity and mortality rates impose substantial psychosocial and financial burdens on patients and healthcare systems. In the emergency setting, managing acute exacerbations of COPD (AECOPD) poses a major clinical challenge, as these patients often present with multi-organ dysfunction secondary to hypoxia and hypercapnia. Identifying reliable prognostic biomarkers could improve early risk stratification, guide therapeutic decisions, and enhance patient outcomes. Methods: This multicenter, prospective, observational study aims to evaluate the prognostic significance of several novel biomarkers—resistin, club cell secretory protein 16 (CC16), interleukin-6 (IL-6), tumor necrosis factor-alpha (TNF-α), S100β protein—alongside conventional markers such as N-terminal-pro–B-type-Natriuretic-Peptide (NT-proBNP), D-dimer, high-sensitivity troponin I (hs-cTnI), C-reactive protein (CRP), and procalcitonin in patients with AECOPD admitted to the Emergency Department (ED). Blood samples will be collected at admission. The novel biomarkers (resistin, CC16, IL-6, TNF-α, S100β) will be measured using standardized ELISA kits, while conventional biomarkers (NT-proBNP, troponin I, CRP, procalcitonin) will be analyzed using routine automated clinical laboratory methods. Correlations between biomarker levels, clinical and imaging data, severity scores (GCS, SOFA, CFS, Ottawa COPD Risk Scale, DECAF, BAP-65), and short-term outcomes (hospital discharge status and 28-day survival) will be assessed. The study has received approval from the Ethics Committee of the “Iuliu-Hatieganu” University of Medicine and Pharmacy, Cluj-Napoca, and all participating hospitals. Written informed consent will be obtained from all participants or their legal representatives. Results: This study protocol does not report results, as data collection and analysis are ongoing. Conclusions /Expected Impact: By identifying novel biomarkers with prognostic and pathophysiological relevance, this research aims to inform the development of early risk stratification tools and support future evidence-based approaches to the management of critically ill COPD patients in the ED. Full article
(This article belongs to the Special Issue Recent Advances in Clinical Biochemical Testing)
23 pages, 6197 KB  
Article
A Leader-Assisted Decentralized Adaptive Formation Method for UAV Swarms Integrating a Pre-Trained Semantic Broadcast Communication Model
by Xing Xu, Bo Zhang and Rongpeng Li
Drones 2025, 9(10), 681; https://doi.org/10.3390/drones9100681 - 30 Sep 2025
Viewed by 760
Abstract
Multiple unmanned aerial vehicle (UAV) systems have attracted considerable research interest due to their broad applications, such as formation control. However, decentralized UAV formation faces challenges stemming from limited local observations, which may lead to consistency conflicts, and excessive communication. To address these [...] Read more.
Multiple unmanned aerial vehicle (UAV) systems have attracted considerable research interest due to their broad applications, such as formation control. However, decentralized UAV formation faces challenges stemming from limited local observations, which may lead to consistency conflicts, and excessive communication. To address these issues, this paper proposes SemanticBC-DecAF, a decentralized adaptive formation (DecAF) framework under a leader–follower architecture, incorporating a semantic broadcast communication (SemanticBC) mechanism. The framework consists of three modules: (1) a proximal policy optimization (PPO)-based semantic broadcast module, where the leader UAV transmits semantically encoded global obstacle images to followers to enhance their perception; (2) a YOLOv5-based detection and position estimation module, enabling followers to infer obstacle locations from recovered images; and (3) a multi-agent proximal policy optimization (MAPPO)-based formation module, which fuses global and local observations to achieve adaptive formation and obstacle avoidance. Experiments in the multi-agent simulation environment MPE show that the proposed framework significantly improves global perception and formation efficiency compared with methods that rely on local observations. Full article
(This article belongs to the Section Artificial Intelligence in Drones (AID))
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12 pages, 941 KB  
Article
Efficacy of Age-Adjusted Dyspnea, Eosinopenia, Consolidation, Acidemia and Atrial Fibrillation Score in Predicting Long-Term Survival in COPD-Related Persistent Hypercapnic Respiratory Failure
by Maşide Ari and Emrah Ari
Life 2025, 15(4), 533; https://doi.org/10.3390/life15040533 - 24 Mar 2025
Cited by 2 | Viewed by 1451
Abstract
Background and Objectives: Hypercapnic respiratory failure (HRF) is a critical clinical condition commonly encountered in acute exacerbations of chronic obstructive pulmonary disease (COPD), leading to high morbidity and mortality rates. The existing scoring systems have primarily been developed for short-term mortality prediction, [...] Read more.
Background and Objectives: Hypercapnic respiratory failure (HRF) is a critical clinical condition commonly encountered in acute exacerbations of chronic obstructive pulmonary disease (COPD), leading to high morbidity and mortality rates. The existing scoring systems have primarily been developed for short-term mortality prediction, and their impact on long-term survival has not been sufficiently investigated. This study aims to identify the prognostic factors affecting long-term survival in patients with persistent HRF due to COPD and to evaluate the effectiveness of the Age-Adjusted DECAF (A-DECAF) score, which was created by incorporating the age variable into the existing DECAF score, in predicting long-term survival. Materials and Methods: This retrospective study included patients admitted to an intensive care unit from an emergency department with HRF between April 2022 and November 2023. The demographic data, comorbidities, the laboratory results, and the treatment protocols were recorded. The A-DECAF scores were calculated and analyzed using Kaplan–Meier and ROC analyses. Survival assessment was conducted with Kaplan–Meier analysis, while univariate and multivariate Cox regression analyses were performed to identify the prognostic factors. Results: Among 357 patients, 24.4% died within one year after discharge. The deceased patients were significantly older (p < 0.001) and had higher APACHE-II, DECAF, and A-DECAF scores (p < 0.001 for all). ROC analysis showed that the A-DECAF score had the highest sensitivity (93.1%) and accuracy (AUC = 0.813) for survival prediction. Kaplan–Meier analysis indicated lower survival rates with increasing A-DECAF scores. Cox regression identified the A-DECAF score as the strongest independent predictor (p < 0.001), while lung cancer (p = 0.044) and invasive mechanical ventilation (p = 0.039) also negatively impacted survival. Conclusions: The A-DECAF score is an effective tool for predicting long-term survival in patients with COPD and persistent HRF, particularly aiding clinical decisions regarding elderly populations. Further research is needed to validate its use in diverse patient groups. Full article
(This article belongs to the Special Issue Feature Papers in Medical Research: 3rd Edition)
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5 pages, 336 KB  
Proceeding Paper
Mass Transfer of Dichloromethane from EU Retail Roast and Ground Decaffeinated Coffee into Prepared Beverages
by Massimiliano Fabian, Oliver Süße-Herrmann, Gregory McGaffin and Johannes Hielscher
Proceedings 2024, 109(1), 33; https://doi.org/10.3390/ICC2024-18166 - 14 Oct 2024
Cited by 2 | Viewed by 2945
Abstract
Dichloromethane (DCM) is extensively used around the globe in various applications, such as in closed industrial installations for food processing or pharmaceutical extractions (vitamins, antibiotics, etc.). In the coffee sector, it is used as an extraction agent for the decaffeination process of green [...] Read more.
Dichloromethane (DCM) is extensively used around the globe in various applications, such as in closed industrial installations for food processing or pharmaceutical extractions (vitamins, antibiotics, etc.). In the coffee sector, it is used as an extraction agent for the decaffeination process of green coffee beans. Due to its low boiling point, ranging at approx. 40 °C, DCM can be easily removed subsequent to caffeine extraction by applying state-of-the-art solvent stripping processes. The intention of this study is to assess how much DCM, if any, is present in decaffeinated coffee packages as sold to the consumer, as well as how much of the extraction solvent residue is transferred into the finally prepared, consumable coffee beverage. This study sets out to highlight DCM contents of decaf coffees, directly taken from six EU countries’ supermarket shelves. In addition, DCM mass transfer rates from roasted coffee matrices into the corresponding, variously prepared beverages (drip percolated coffee, French press) are determined. All analyses were performed applying a Headspace-GC-MS technique. All presented data demonstrate that DCM residues in the 34 coffee samples analysed have contents well below the DCM maximum residue limits for roasted coffee both in the European Union (2 mg/kg) and the USA (10 mg/kg), with an average of 0.127 mg/kg, median value of 0.059 mg/kg and P95 of 0.444 mg/kg. Furthermore, this study shows that DCM mass transfer rates from the coffee matrices into the corresponding beverages have, for drip coffee, an average of 24.7% and median of 26.8%, and for French press, an average mass transfer of 41.9% and median of 43.1%. Full article
(This article belongs to the Proceedings of ICC 2024)
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17 pages, 294 KB  
Article
Association between Dietary Patterns and Metabolic Syndrome Risk Factors: A Cross-Sectional Study of Christian Orthodox Church Fasters and Non-Fasters in Greece
by Anna Kokkinopoulou, Niki Katsiki, Ioannis Pagkalos, Nikolaos E. Rodopaios, Alexandra-Aikaterini Koulouri, Eleni Vasara, Sousana K. Papadopoulou, Petros Skepastianos, Maria Hassapidou and Anthony G. Kafatos
Foods 2023, 12(18), 3488; https://doi.org/10.3390/foods12183488 - 19 Sep 2023
Cited by 5 | Viewed by 2885
Abstract
It is well known that the Mediterranean diet contributes to healthy living, prevention of non-communicable diseases, and longevity. A cross-sectional study was conducted with participants from Greece who follow the Mediterranean diet and were further divided into two categories: (i) Christian Orthodox Church [...] Read more.
It is well known that the Mediterranean diet contributes to healthy living, prevention of non-communicable diseases, and longevity. A cross-sectional study was conducted with participants from Greece who follow the Mediterranean diet and were further divided into two categories: (i) Christian Orthodox Church (COC) religious fasters and (ii) non-fasters. Four-hundred individuals underwent anthropometric measurements, whereas information regarding dietary intake was collected via three 24 h diet recalls and a monthly food frequency questionnaire. Principal component analysis was performed to derive dietary patterns, whereas associations between dietary patterns and metabolic syndrome (MetS) risk factors were investigated with the general linear model. Non-fasters (n = 200) were found to consume significantly more beef, chicken, turkey, sausage, broth, fried potatoes, ketchup, and mustard, while consuming less seafood, snails, soya, tarama salads, fresh fruits, margarine, olives, and decaf coffee. Two distinct dietary patterns were identified in fasters: (i) the “Mixed Diet” and (ii) the “Plant-based/Fasting Diet” pattern. Moreover, three patterns were identified in non-fasters, and were identified as follows: (i) the “Western Diet”, (ii) the “Mixed Diet”, and (iii) the “Mediterranean-like Diet” pattern. No significant association was observed between dietary patterns and the prevalence of MetS in our population. Further epidemiological studies should evaluate the links between dietary patterns and MetS prevalence within the adult Greek population. Full article
(This article belongs to the Special Issue Mediterranean Diet: Promoting Health and Sustainability)
18 pages, 3568 KB  
Article
Mechanistic Study of Coffee Effects on Gut Microbiota and Motility in Rats
by Shrilakshmi Hegde, Daniel W. Shi, John C. Johnson, Ramasatyaveni Geesala, Ke Zhang, You-Min Lin and Xuan-Zheng Shi
Nutrients 2022, 14(22), 4877; https://doi.org/10.3390/nu14224877 - 18 Nov 2022
Cited by 13 | Viewed by 14164
Abstract
Consumption of coffee has benefits in postoperative ileus. We tested the hypothesis that the benefits may be related to the effects of coffee on gut microbiota and motility and studied the mechanisms of action in rats. The in vitro and in vivo effects [...] Read more.
Consumption of coffee has benefits in postoperative ileus. We tested the hypothesis that the benefits may be related to the effects of coffee on gut microbiota and motility and studied the mechanisms of action in rats. The in vitro and in vivo effects of regular and decaffeinated (decaf) coffee on gut microbiota of the ileum and colon were determined by bacterial culture and quantitative RT-PCR. Ileal and colonic smooth muscle contractility was determined in a muscle bath. In the in vivo studies, coffee solution (1 g/kg) was administered by oral gavage daily for 3 days. Compared to regular LB agar, the growth of microbiota in the colon and ileal contents was significantly suppressed in LB agar containing coffee or decaf (1.5% or 3%). Treatment with coffee or decaf in vivo for 3 days suppressed gut microbiota but did not significantly affect gut motility or smooth muscle contractility. However, coffee or decaf dose-dependently caused ileal and colonic muscle contractions in vitro. A mechanistic study found that compound(s) other than caffeine contracted gut smooth muscle in a muscarinic receptor-dependent manner. In conclusion, coffee stimulates gut smooth muscle contractions via a muscarinic receptor-dependent mechanism and inhibits microbiota in a caffeine-independent manner. Full article
(This article belongs to the Collection Coffee and Caffeine Consumption for Health and Performance)
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16 pages, 1469 KB  
Article
DNA Damage Induction Alters the Expression of Ubiquitin and SUMO Regulators in Preimplantation Stage Pig Embryos
by Zigomar da Silva, Werner Giehl Glanzner, Luke Currin, Mariana Priotto de Macedo, Karina Gutierrez, Vanessa Guay, Paulo Bayard Dias Gonçalves and Vilceu Bordignon
Int. J. Mol. Sci. 2022, 23(17), 9610; https://doi.org/10.3390/ijms23179610 - 25 Aug 2022
Cited by 7 | Viewed by 3592
Abstract
DNA damage in early-stage embryos impacts development and is a risk factor for segregation of altered genomes. DNA damage response (DDR) encompasses a sophisticated network of proteins involved in sensing, signaling, and repairing damage. DDR is regulated by reversible post-translational modifications including acetylation, [...] Read more.
DNA damage in early-stage embryos impacts development and is a risk factor for segregation of altered genomes. DNA damage response (DDR) encompasses a sophisticated network of proteins involved in sensing, signaling, and repairing damage. DDR is regulated by reversible post-translational modifications including acetylation, methylation, phosphorylation, ubiquitylation, and SUMOylation. While important regulators of these processes have been characterized in somatic cells, their roles in early-stage embryos remain broadly unknown. The objective of this study was to explore how ubiquitylation and SUMOylation are involved in the regulation of early development in porcine embryos by assessing the mRNA profile of genes encoding ubiquitination (UBs), deubiquitination (DUBs), SUMOylation (SUMOs) or deSUMOylation (deSUMOs) enzymes in oocyte and embryos at different stages of development, and to evaluate if the induction of DNA damage at different stages of embryo development would alter the mRNA abundance of these genes. Pig embryos were produced by in vitro fertilization and DNA damage was induced by ultraviolet (UV) light exposure for 10 s on days 2, 4 or 7 of development. The relative mRNA abundance of most UBs, DUBs, SUMOs, and deSUMOs was higher in oocytes and early-stage embryos than in blastocysts. Transcript levels for UBs (RNF20, RNF40, RNF114, RNF169, CUL5, DCAF2, DECAF13, and DDB1), DUBs (USP16), and SUMOs (CBX4, UBA2 and UBC9), were upregulated in early-stage embryos (D2 and/or D4) compared to oocytes and blastocysts. In response to UV-induced DNA damage, transcript levels of several UBs, DUBs, SUMOs, and deSUMOs decreased in D2 and D4 embryos, but increased in blastocysts. These findings revealed that transcript levels of genes encoding for important UBs, DUBs, SUMOs, and deSUMOs are regulated during early embryo development and are modulated in response to induced DNA damage. This study has also identified candidate genes controlling post-translational modifications that may have relevant roles in the regulation of normal embryo development, repair of damaged DNA, and preservation of genome stability in the pig embryo. Full article
(This article belongs to the Section Molecular Biology)
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14 pages, 1250 KB  
Article
Caffeine-Containing Energy Shots Cause Acute Impaired Glucoregulation in Adolescents
by Jane Shearer, Raylene A. Reimer, Dustin S. Hittel, Mackenzie A. Gault, Hans J. Vogel and Matthias S. Klein
Nutrients 2020, 12(12), 3850; https://doi.org/10.3390/nu12123850 - 16 Dec 2020
Cited by 11 | Viewed by 6513
Abstract
Caffeine-containing, nutritionally fortified energy shots are consumed at high rates by adolescents, yet little is known about their metabolic impact. The purpose of this study was to examine the consequences of small format, caffeinated energy shots on glucose metabolism and gastrointestinal hormone secretion [...] Read more.
Caffeine-containing, nutritionally fortified energy shots are consumed at high rates by adolescents, yet little is known about their metabolic impact. The purpose of this study was to examine the consequences of small format, caffeinated energy shots on glucose metabolism and gastrointestinal hormone secretion in adolescents. Twenty participants aged 13–19 years participated in a double-blind, randomized cross-over study consisting of two trials separated by 1–4 weeks. Participants consumed a volume-matched caffeinated energy shot (CAF, 5 mg/kg) or a decaffeinated energy shot (DECAF) followed by a 2 h oral glucose tolerance test. Blood samples were collected and area under the curve (AUC) calculated for glucose, insulin and gut and metabolic hormones. Consumption of CAF resulted in a 25% increase in glucose and a 26% increase in insulin area under the curve (AUC, p = 0.037; p < 0.0001) compared to DECAF. No impact on gut hormones was observed. To further characterize responses, individuals were classified as either slow or fast caffeine metabolizers based on an allele score. Glucose intolerance was greater in genetically fast vs. slow caffeine metabolizers and differences between groups were supported by distinct serum metabolomics separation. Consumption of caffeine-containing energy shots results in acute impaired glucoregulation in healthy adolescents as characterized by hyperinsulinemia following an oral glucose challenge. Full article
(This article belongs to the Special Issue Role of Dietary Elements in Glucose Metabolism)
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16 pages, 2709 KB  
Article
Food Waste Materials as Low-Cost Adsorbents for the Removal of Volatile Organic Compounds from Wastewater
by Maria Agostina Frezzini, Lorenzo Massimi, Maria Luisa Astolfi, Silvia Canepari and Antonella Giuliano
Materials 2019, 12(24), 4242; https://doi.org/10.3390/ma12244242 - 17 Dec 2019
Cited by 16 | Viewed by 4974
Abstract
The aim of this work was to study the potential of food waste materials (banana peel, potato peel, apple peel, lemon peel, coffee waste, decaf coffee waste, grape waste, and carob peel) as low-cost adsorbents for the removal of aliphatic and aromatic volatile [...] Read more.
The aim of this work was to study the potential of food waste materials (banana peel, potato peel, apple peel, lemon peel, coffee waste, decaf coffee waste, grape waste, and carob peel) as low-cost adsorbents for the removal of aliphatic and aromatic volatile organic compounds (VOCs) from wastewater. The ability of examined food waste materials to adsorb VOCs from synthetic multi-component standard solutions was evaluated and the examined food waste materials showed high removal efficiency. Performances of coffee waste, grape waste, and lemon peel were detailed by using Trichloroethylene and p-Xylene in mono-component standard solutions. The adsorption capacity of the three selected food wastes was determined by using linear Langmuir and Freundlich isotherm models. Two errors functions, average percentage error (APE) and the chi-square test (χ2), were used for isotherm optimization prediction. Freundlich isotherm well described the adsorption of VOCs on the considered materials. According to the obtained results, a multilayer, physical, and cooperative adsorption process was hypothesized, particularly evident when the VOCs’ concentrations are high. This was confirmed by the high adsorption efficiency percentages (E% > 80%) of VOCs from a real polluted matrix (urban solid waste leachate), containing high concentrations of total organic content. Full article
(This article belongs to the Special Issue Materials for Waste Water Treatment)
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21 pages, 1490 KB  
Article
Decoupling or ‘Decaffing’? The Underlying Conceptualization of Circular Economy in the European Union Monitoring Framework
by Leandro Javier Llorente-González and Xavier Vence
Sustainability 2019, 11(18), 4898; https://doi.org/10.3390/su11184898 - 7 Sep 2019
Cited by 37 | Viewed by 7288
Abstract
In recent years, the shift to a circular economy (CE) has become an increasingly important component of the European Union’s development strategy. However, no consensus has yet been reached on the depth of the transformation this implies, nor on the most appropriate strategy [...] Read more.
In recent years, the shift to a circular economy (CE) has become an increasingly important component of the European Union’s development strategy. However, no consensus has yet been reached on the depth of the transformation this implies, nor on the most appropriate strategy for its measurement. In 2018, the European Commission presented a monitoring framework to evaluate the progress made in this transition, focused on the priority objectives of the European strategy for the CE. This article aims to discuss the conceptualization of the CE behind the selection and interpretation of the metrics proposed by the commission. It is argued that the chosen indicators are mostly concerned with material self-sufficiency and recycling, neglecting other dimensions of the concept more closely related to systemic change. Moreover, some issues that are relevant from a CE perspective, such as the disparate distribution of recyclable material flows among EU Member States in terms of value and environmental impact, are overlooked in the interpretation of the available information. Consequently, a more ambitious and diverse selection of metrics is suggested to reflect the wider socio-economic and environmental objectives of the CE, thus preventing the dissemination of a limited version of the concept. Full article
(This article belongs to the Section Economic and Business Aspects of Sustainability)
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9 pages, 1024 KB  
Article
Acute Caffeine and Coconut Oil Intake, Isolated or Combined, Does Not Improve Running Times of Recreational Runners: A Randomized, Placebo-Controlled and Crossover Study
by Gabrielle de Lima Borba, Julianne Soares de Freitas Batista, Ludmilla Marques Queiroz Novais, Myrnzzia Beatriz Silva, João Batista da Silva Júnior, Paulo Gentil, Ana Clara Baretto Marini, Bruna Melo Giglio and Gustavo Duarte Pimentel
Nutrients 2019, 11(7), 1661; https://doi.org/10.3390/nu11071661 - 20 Jul 2019
Cited by 4 | Viewed by 6770
Abstract
The aim was to evaluate the effect of caffeine (CAF) and extra virgin coconut oil (CO), isolated or combined, on running performance in runners. Methods: A randomized, placebo-controlled, and crossover study was conducted with thirteen recreational runners aged 18–40. All volunteers performed a [...] Read more.
The aim was to evaluate the effect of caffeine (CAF) and extra virgin coconut oil (CO), isolated or combined, on running performance in runners. Methods: A randomized, placebo-controlled, and crossover study was conducted with thirteen recreational runners aged 18–40. All volunteers performed a 1600 m time trial at a 400 m track, each ingesting four different substances: (1) placebo (water), (2) decaffeinated coffee plus isolated CAF (DECAF + CAF), (3) decaffeinated coffee plus isolated CAF plus soy oil (DECAF + CAF + SO), and (4) decaffeinated coffee plus isolated CAF plus extra virgin coconut oil (DECAF + CAF + CO). The substances were ingested 60 min before the trials, the order of the situations was randomized, and there were one-week intervals between them. At the end of the trials, the Borg scale was applied to evaluate the rating of perceived exertion (RPE) and the time was measured. Results: Our data did not show differences in running time among the trials (placebo: 7.64 ± 0.80, DECAF + CAF: 7.61 ± 1.02, DECAF + CAF + SO: 7.66 ± 0.89, and DECAF + CAF + CO: 7.58 ± 0.74 min; p = 0.93), nor RPE (placebo: 6.15 ± 2.03, DECAF + CAF: 6.00 ± 2.27, DECAF + CAF + SO: 6.54 ± 2.73, and DECAF + CAF + CO: 6.00 ± 2.45 score; p = 0.99). Lactate concentrations (placebo: 6.23 ± 2.72, DECAF + CAF: 4.43 ± 3.77, DECAF + CAF + SO: 5.29 ± 3.77, and DECAF + CAF + CO: 6.17 ± 4.18 mmol/L; p = 0.55) also was not modified. Conclusion: Our study shows that ingestion of decaffeinated coffee with the addition of isolated CAF and extra virgin CO, either isolated or combined, does not improve 1600 m running times, nor influence RPE and lactate concentrations in recreational runners. Thus, combination of coffee with CO as a pre-workout supplement seems to be unsubstantiated for a short-distance race. Full article
(This article belongs to the Special Issue Nutrition and Exercise Metabolism)
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12 pages, 372 KB  
Article
DeCAF—Discrimination, Comparison, Alignment Tool for 2D PHarmacophores
by Marta M. Stepniewska-Dziubinska, Piotr Zielenkiewicz and Pawel Siedlecki
Molecules 2017, 22(7), 1128; https://doi.org/10.3390/molecules22071128 - 6 Jul 2017
Cited by 7 | Viewed by 6491
Abstract
Comparison of small molecules is a common component of many cheminformatics workflows, including the design of new compounds and libraries as well as side-effect predictions and drug repurposing. Currently, large-scale comparison methods rely mostly on simple fingerprint representation of molecules, which take into [...] Read more.
Comparison of small molecules is a common component of many cheminformatics workflows, including the design of new compounds and libraries as well as side-effect predictions and drug repurposing. Currently, large-scale comparison methods rely mostly on simple fingerprint representation of molecules, which take into account the structural similarities of compounds. Methods that utilize 3D information depend on multiple conformer generation steps, which are computationally expensive and can greatly influence their results. The aim of this study was to augment molecule representation with spatial and physicochemical properties while simultaneously avoiding conformer generation. To achieve this goal, we describe a molecule as an undirected graph in which the nodes correspond to atoms with pharmacophoric properties and the edges of the graph represent the distances between features. This approach combines the benefits of a conformation-free representation of a molecule with additional spatial information. We implemented our approach as an open-source Python module called DeCAF (Discrimination, Comparison, Alignment tool for 2D PHarmacophores), freely available at http://bitbucket.org/marta-sd/decaf. We show DeCAF’s strengths and weaknesses with usage examples and thorough statistical evaluation. Additionally, we show that our method can be manually tweaked to further improve the results for specific tasks. The full dataset on which DeCAF was evaluated and all scripts used to calculate and analyze the results are also provided. Full article
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14 pages, 194 KB  
Article
Caffeinated Coffee, Decaffeinated Coffee and Endometrial Cancer Risk: A Prospective Cohort Study among US Postmenopausal Women
by Ayush Giri, Susan R. Sturgeon, Nicole Luisi, Elizabeth Bertone-Johnson, Raji Balasubramanian and Katherine W. Reeves
Nutrients 2011, 3(11), 937-950; https://doi.org/10.3390/nu3110937 - 2 Nov 2011
Cited by 38 | Viewed by 12175
Abstract
There is plausible biological evidence as well as epidemiologic evidence to suggest coffee consumption may lower endometrial cancer risk. We evaluated the associations between self-reported total coffee, caffeinated coffee and decaffeinated coffee, and endometrial cancer risk using the Women’s Health Initiative Observational Study [...] Read more.
There is plausible biological evidence as well as epidemiologic evidence to suggest coffee consumption may lower endometrial cancer risk. We evaluated the associations between self-reported total coffee, caffeinated coffee and decaffeinated coffee, and endometrial cancer risk using the Women’s Health Initiative Observational Study Research Materials obtained from the National Heart, Lung, and Blood Institute Biological Specimen and Data Repository Coordinating Center. Our primary analyses included 45,696 women and 427 incident endometrial cancer cases, diagnosed over a total of 342,927 person-years of follow-up. We used Cox-proportional hazard models to evaluate coffee consumption and endometrial cancer risk. Overall, we did not find an association between coffee consumption and endometrial cancer risk. Compared to non-daily drinkers (none or < 1 cup/day), the multivariable adjusted hazard ratios for women who drank ≥4 cups/day were 0.86 (95% confidence interval (CI) 0.63, 1.18) for total coffee, 0.89 (95% CI 0.63, 1.27) for caffeinated coffee, and 0.51 (95% CI 0.25, 1.03) for decaf coffee. In subgroup analyses by body mass index (BMI) there were no associations among normal-weight and overweight women for total coffee and caffeinated coffee. However among obese women, compared to the referent group (none or < 1 cup/day), the hazard ratios for women who drank ≥2 cups/day were: 0.72 (95% CI 0.50, 1.04) for total coffee and 0.66 (95% CI 0.45, 0.97) for caffeinated coffee. Hazard ratios for women who drank ≥2 cups/day for decaffeinated coffee drinkers were 0.67 (0.43–1.06), 0.93 (0.55–1.58) and 0.80 (0.49–1.30) for normal, overweight and obese women, respectively. Our study suggests that caffeinated coffee consumption may be associated with lower endometrial cancer risk among obese postmenopausal women, but the association with decaffeinated coffee remains unclear. Full article
(This article belongs to the Special Issue Diet and Cancer Prevention)
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