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17 pages, 2789 KB  
Article
The Sepsis ImmunoScore Predicts Sepsis, Mortality, and Deterioration Better than Clinical Scores and Widely Available Biomarkers
by Gregory L. Watson, Lincoln C. Updike, Carlos G. López-Espina, Akhil Bhargava, Lee A. Schmalz, Shah Khan, Dennys S. Urdiales, Matthew D. Sims, Ashok V. Palagiri, Adrian D. Haimovich, Alon Dagan, Benjamin P. Davis, Karen C. White, Paul A. Gurbel, Stockton M. Mayer, Anwaruddin Syed, Sihai Dave Zhao, Ruoqing Zhu, Rashid Bashir, Nathan I. Shapiro and Bobby Reddyadd Show full author list remove Hide full author list
Diagnostics 2026, 16(13), 1962; https://doi.org/10.3390/diagnostics16131962 - 24 Jun 2026
Cited by 2 | Viewed by 2202
Abstract
Background: Early and accurate risk stratification of patients suspected of serious infection is essential for improving outcomes, but existing diagnostic and predictive tools have limited accuracy. The objective was to compare the performance of an FDA-authorized AI diagnostic test, the Sepsis ImmunoScore, against [...] Read more.
Background: Early and accurate risk stratification of patients suspected of serious infection is essential for improving outcomes, but existing diagnostic and predictive tools have limited accuracy. The objective was to compare the performance of an FDA-authorized AI diagnostic test, the Sepsis ImmunoScore, against widely available biomarkers and clinical tools for diagnosis of sepsis and prediction of in-hospital mortality and intensive care unit (ICU) admission. Methods: This multicenter observational study included 6027 adult patients suspected of infection across 7 U.S. hospital sites. The Sepsis ImmunoScore’s predictive performance was compared to the sequential organ failure assessment (SOFA) score, procalcitonin (PCT), C-reactive protein (CRP), Systemic Inflammatory Response Syndrome (SIRS) score, National Early Warning Score (NEWS), and quick SOFA (qSOFA). Primary outcomes included sepsis as defined by Sepsis-3 criteria, in-hospital mortality, and ICU admission. Predictive accuracy was assessed using area under the receiver operating characteristic curve (AUC), and 95% confidence intervals were generated and hypothesis testing conducted using the bootstrap method. Results: The Sepsis ImmunoScore demonstrated statistically significant superior performance across all outcomes. For sepsis prediction, the Sepsis ImmunoScore achieved an AUC of 0.82, compared to SOFA (0.72), procalcitonin (PCT) (0.70), C-reactive protein (CRP) (0.61), SIRS (0.59), NEWS (0.69), and qSOFA (0.67). For in-hospital mortality prediction, the Sepsis ImmunoScore achieved an AUC of 0.80, outperforming SOFA (0.72), PCT (0.67), CRP (0.58), SIRS (0.60), NEWS (0.72), and qSOFA (0.69). For ICU admission, the Sepsis ImmunoScore reached an AUC of 0.74, superior to SOFA (0.63), PCT (0.64), CRP (0.54), SIRS (0.60), NEWS (0.70), and qSOFA (0.65). All differences between the Sepsis ImmunoScore and comparators were statistically significant. Conclusions: The Sepsis ImmunoScore significantly improved predictive accuracy for sepsis, in-hospital mortality, and ICU admission compared to six conventional clinical scores and biomarkers. This AI-based tool may enhance risk stratification and clinical decision-making, potentially leading to more timely sepsis interventions and improved outcomes. Full article
(This article belongs to the Special Issue Diagnosis and Prognosis of Sepsis)
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30 pages, 948 KB  
Review
Time to Address Eating Disorder Risk Among Medical Students
by Sarah Mabee, Harrison Blefeld, Wyatt Mayer, Paul Zarutskie and Owen Kelly
Behav. Sci. 2026, 16(6), 899; https://doi.org/10.3390/bs16060899 - 2 Jun 2026
Viewed by 917
Abstract
This narrative review examines the prevalence and potential key causes of eating disorder risk among medical students across countries and training environments. Medical students frequently demonstrate a higher prevalence of eating disorder risk compared to the general population. Rates vary by instrument, geography, [...] Read more.
This narrative review examines the prevalence and potential key causes of eating disorder risk among medical students across countries and training environments. Medical students frequently demonstrate a higher prevalence of eating disorder risk compared to the general population. Rates vary by instrument, geography, stage of training, and sample composition. Recurrent correlates include female gender, body image dissatisfaction, perfectionism, stress, anxiety, depression, lack of physical activity and problematic social media use. The review also highlights important methodological limitations in the literature, including predominantly cross-sectional design, heterogeneous screening tools, inconsistent reporting of all variables, limited longitudinal follow-up, and sparse inclusion of gender-diverse populations. Overall, the evidence supports eating disorder risk as an important medical student wellness issue while also showing that no single factor fully explains the observed burden. The findings support systemic changes in universities to help prevent eating disorders, including better student health education, confidential services and prioritizing student wellness. Longitudinal research is urgently needed to clarify modifiable risk factors as they relate to chronic stress in medical school and inform targeted prevention strategies. Full article
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21 pages, 1562 KB  
Review
Electrospun Molecularly Imprinted Polymers for Environmental Remediation: A Mini Review
by Sisonke Sigonya, Bakang Mo Mothudi, Olayemi J. Fakayode, Teboho C. Mokhena, Paul Mayer, Thabang H. Mokhothu, Talent R. Makhanya and Katekani Shingange
Polymers 2025, 17(15), 2082; https://doi.org/10.3390/polym17152082 - 30 Jul 2025
Cited by 10 | Viewed by 2148
Abstract
This review critically examines the recent advancements in the development and application of electrospun molecularly imprinted polymer (MIP) nanofiber membranes for environmental remediation. Emphasizing the significance of these materials, the discussion highlights the mechanisms by which electrospun MIPs achieve high selectivity and efficiency [...] Read more.
This review critically examines the recent advancements in the development and application of electrospun molecularly imprinted polymer (MIP) nanofiber membranes for environmental remediation. Emphasizing the significance of these materials, the discussion highlights the mechanisms by which electrospun MIPs achieve high selectivity and efficiency in removing various pollutants, including dyes, heavy metals, and pharmaceutical residues such as NSAIDs and antiretroviral drugs. The synthesis methodologies are explored in detail, focusing on the choice of monomers, templates, and polymerization conditions that influence the structural and functional properties of the membranes. Characterization techniques used to assess morphology, surface area, porosity, and imprinting efficacy are also examined, providing insights into how these parameters affect adsorption performance. Furthermore, the review evaluates the performance metrics of electrospun MIPs, including adsorption capacities, selectivity, reusability, and stability in complex environmental matrices. Practical considerations, such as scalability, regeneration, and long-term operational stability, are discussed to assess their potential for real-world applications. The article concludes with an outline of future research directions, emphasizing the need for multi-template imprinting, integration with existing treatment technologies, and field-scale validation to address current limitations. Full article
(This article belongs to the Section Smart and Functional Polymers)
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16 pages, 5440 KB  
Article
Investigation of Hydrogen Transport Behavior in Polyethylene Terephthalate Membrane by Prolonged Hydrogen Exposure Treatments
by Elman Abdullayev, Thorsten Fladung, Paul-Ludwig Michael Noeske and Bernd Mayer
Energies 2024, 17(24), 6478; https://doi.org/10.3390/en17246478 - 23 Dec 2024
Cited by 3 | Viewed by 3019
Abstract
Polyethylene terephthalate (PET) is one of the most used polymeric substances in production of packaging materials, fibers, textiles, coatings, and engineering materials. This paper elucidates the transport parameters of hydrogen gas through a PET membrane, which was selected to be a sufficiently permeable [...] Read more.
Polyethylene terephthalate (PET) is one of the most used polymeric substances in production of packaging materials, fibers, textiles, coatings, and engineering materials. This paper elucidates the transport parameters of hydrogen gas through a PET membrane, which was selected to be a sufficiently permeable substrate for setting up an empirical strategy that aims at developing hydrogen barrier coatings. An examination of the structural degradation of PET by prolonged hydrogen exposure was performed. Hydrogen permeation tests were performed on a PET membrane with a thickness of 50 μm. To investigate the behavior of the material by prolonged hydrogen treatment, hydrogen-exposure experiments were carried out at a certain hydrogen pressure and time. Comparisons of the mechanical properties of the material were documented both before and after hydrogen exposure. A strong impact of comparatively transient hydrogen exposure on the mechanical and hydrogen transport properties of PET was observed. After 72 h of hydrogen exposure at 103 hPa and 300 K, the tensile strength decreased by 19%, the diffusion coefficients more than doubled, and material fracture behavior changed from ductile to distinctly brittle. This underlines the importance of developing effective hydrogen barrier coatings in case PET tubing is intended for use in hydrogen transport or storage. Full article
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28 pages, 8060 KB  
Article
Electrospinning and Rheological Characterization of Polyethylene Terephthalate and Polyvinyl Alcohol with Different Degrees of Hydrolysis Incorporating Molecularly Imprinted Polymers
by Sisonke Sigonya, Teboho Clement Mokhena, Paul Mayer, Talent Raymond Makhanya and Thabang Hendrica Mokhothu
Polymers 2024, 16(23), 3297; https://doi.org/10.3390/polym16233297 - 26 Nov 2024
Cited by 15 | Viewed by 2275
Abstract
This study investigates the electrospinning and rheological properties of polyethylene terephthalate (PET) and polyvinyl alcohol (PVA) with varying degrees of hydrolysis (DH) for molecularly imprinted polymer (MIP) incorporation. The morphology and properties of the electrospun nanofibers were evaluated, revealing that PVA nanofibers exhibited [...] Read more.
This study investigates the electrospinning and rheological properties of polyethylene terephthalate (PET) and polyvinyl alcohol (PVA) with varying degrees of hydrolysis (DH) for molecularly imprinted polymer (MIP) incorporation. The morphology and properties of the electrospun nanofibers were evaluated, revealing that PVA nanofibers exhibited smoother and more uniform structures compared to PET fibers. The rheological behavior of the polymer solutions was also characterized, showing that PVA 99 DH solution exhibited shear-thinning behavior due to the unique structural properties of the polymer chains. The introduction of MIP and NIP additives had no significant impact on the rheological properties, except for PVA 99 MIP and NIP solutions, which showed deviations from Newtonian behavior. The electrospun MIP nanofibers showed a conductivity of 1054 µS/cm for PVA (87–90% DH) and a viscosity of 165.5 mPa·s, leading to optimal fiber formation, while displaying a good adsorption capacity of 0.36 mg for PVA-MIP to effectively target pharmaceuticals such as emtricitabine and tenofovir disoproxil, showing their potential for advanced water treatment applications. The results suggest that the electrospinning process and rheological properties of the polymer solutions are influenced by the molecular structure and interactions within the polymer matrix, which can be exploited to tailor the properties of MIPs for specific applications. Full article
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16 pages, 295 KB  
Article
Regressive Machine Learning for Real-Time Monitoring of Bed-Based Patients
by Paul Joseph, Husnain Ali, Daniel Matthew, Anvin Thomas, Rejath Jose, Jonathan Mayer, Molly Bekbolatova, Timothy Devine and Milan Toma
Appl. Sci. 2024, 14(21), 9978; https://doi.org/10.3390/app14219978 - 31 Oct 2024
Cited by 5 | Viewed by 2309
Abstract
This study introduces an ensemble model designed for real-time monitoring of bedridden patients. The model was developed using a unique dataset, specifically acquired for this study, that captures six typical movements. The dataset was balanced using the Synthetic Minority Over-sampling Technique, resulting in [...] Read more.
This study introduces an ensemble model designed for real-time monitoring of bedridden patients. The model was developed using a unique dataset, specifically acquired for this study, that captures six typical movements. The dataset was balanced using the Synthetic Minority Over-sampling Technique, resulting in a diverse distribution of movement types. Three models were evaluated: a Decision Tree Regressor, a Gradient Boosting Regressor, and a Bagging Regressor. The Decision Tree Regressor achieved an accuracy of 0.892 and an R2 score of 1.0 on the training dataset, and 0.939 on the test dataset. The Boosting Regressor achieved an accuracy of 0.908 and an R2 score of 0.99 on the training dataset, and 0.943 on the test dataset. The Bagging Regressor was selected due to its superior performance and trade-offs such as computational cost and scalability. It achieved an accuracy of 0.950, an R2 score of 0.996 for the training data, and an R2 score of 0.959 for the test data. This study also employs K-Fold cross-validation and learning curves to validate the robustness of the Bagging Regressor model. The proposed system addresses practical implementation challenges in real-time monitoring, such as data latency and false positives/negatives, and is designed for seamless integration with hospital IT infrastructure. This research demonstrates the potential of machine learning to enhance patient safety in healthcare settings. Full article
(This article belongs to the Special Issue Bioinformatics & Computational Biology)
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19 pages, 2925 KB  
Article
Synthesis of a Multi-Template Molecular Imprinted Bulk Polymer for the Adsorption of Non-Steroidal Inflammatory and Antiretroviral Drugs
by Sisonke Sigonya, Teboho Clement Mokhena, Paul Micheal Mayer, Phumlane Selby Mdluli, Talent Raymond Makhanya and Thabang Hendrica Mokhothu
Appl. Sci. 2024, 14(8), 3320; https://doi.org/10.3390/app14083320 - 15 Apr 2024
Cited by 13 | Viewed by 5037
Abstract
In this paper, we report the synthesis of a multi-template molecularly imprinted polymer (MIP) to target and extract naproxen, ibuprofen, diclofenac, emtricitabine, tenofovir disoproxil, and efavirenz from wastewater bodies. A bulk polymerization procedure was used to synthesize the MIP and non-imprinted polymer (NIP). [...] Read more.
In this paper, we report the synthesis of a multi-template molecularly imprinted polymer (MIP) to target and extract naproxen, ibuprofen, diclofenac, emtricitabine, tenofovir disoproxil, and efavirenz from wastewater bodies. A bulk polymerization procedure was used to synthesize the MIP and non-imprinted polymer (NIP). The specific recognition sites for each target were obtained through the removal of the imprinted targeted compounds. The interaction of antiretroviral drugs (ARVs) and non-steroidal anti-inflammatory drugs (NSAIDs) compounds with the MIP was studied under various conditions such as pH, mass, concentration, and time factors. The results demonstrated the optimum conditions were 55 mg of MIP, pH 7.0, a concentration of 5 mg L−1, and a contact time of 10 min. For every compound studied, the extraction efficiencies for ARVs and NSAIDs in aqueous solutions was >96%. The adsorption capacity for the MIP was >0.91 mg·g−1. Adsorption obeys a second-order rate, and the Freundlich model explains the adsorption isotherm data. This study demonstrated that the synthesized multi-template MIP has huge potential to be employed for the removal of ARVs and NSAIDs from the environment as well as in drug purification or recovery processes. Full article
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14 pages, 4097 KB  
Article
Multifunctional Polypyrrole-Based Textile Sensors for Integration into Personal Protection Equipment
by Carolin Gleissner, Paul Mayer, Thomas Bechtold and Tung Pham
Sensors 2024, 24(5), 1387; https://doi.org/10.3390/s24051387 - 21 Feb 2024
Cited by 16 | Viewed by 2846
Abstract
Integrated safety sensors for personal protection equipment increasingly attract research activities as there is a high need for workers in delicate situations to be physically monitored in order to avoid accidents. In this work, we present a simple approach to generate thin, homogeneous [...] Read more.
Integrated safety sensors for personal protection equipment increasingly attract research activities as there is a high need for workers in delicate situations to be physically monitored in order to avoid accidents. In this work, we present a simple approach to generate thin, homogeneous polypyrrole (PPy) layers on flexible textile polyamide fabrics. PPy layers of 0.5–1 µm were deposited on the fabric, which thus kept its flexibility. The conductive layers are multifunctional and can act as temperature and gas sensors for the detection of corrosive gases such as HCl and NH3. Using three examples of life-threatening environments, we were able to monitor temperature, atmospheric NH3 and HCl within critical ranges, i.e., 100 to 400 ppm for ammonia and 20 to 100 ppm for HCl. In the presence of HCl, a decrease in resistance was observed, while gaseous NH3 led to an increase in resistance. The sensor signal thus allows for distinguishing between these two gases and indicating critical concentrations. The simple and cheap manufacturing of such PPy sensors is of substantial interest for the future design of multifunction functional sensors in protective clothing. Full article
(This article belongs to the Section Wearables)
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22 pages, 5514 KB  
Article
Freshwater Salinization Syndrome Alters Nitrogen Transport in Urban Watersheds
by Joseph G. Galella, Sujay S. Kaushal, Paul M. Mayer, Carly M. Maas, Ruth R. Shatkay, Shreeram Inamdar and Kenneth T. Belt
Water 2023, 15(22), 3956; https://doi.org/10.3390/w15223956 - 14 Nov 2023
Cited by 7 | Viewed by 3668
Abstract
Anthropogenic salt inputs have impacted many streams in the U.S. for over a century. Urban stream salinity is often chronically elevated and punctuated by episodic salinization events, which can last hours to days after snowstorms and the application of road salt. Here, we [...] Read more.
Anthropogenic salt inputs have impacted many streams in the U.S. for over a century. Urban stream salinity is often chronically elevated and punctuated by episodic salinization events, which can last hours to days after snowstorms and the application of road salt. Here, we investigated the impacts of freshwater salinization on total dissolved nitrogen (TDN) and NO3−/NO2− concentrations and fluxes across time in urban watersheds in the Baltimore-Washington D.C. metropolitan area of the Chesapeake Bay region. Episodic salinization from road salt applications and snowmelt quickly mobilized TDN in streams likely through soil ion exchange, hydrologic flushing, and other biogeochemical processes. Previous experimental work from other studies has shown that salinization can mobilize nitrogen from sediments, but less work has investigated this phenomenon with high-frequency sensors and targeted monitoring during road salt events. We found that urban streams exhibited elevated concentrations and fluxes of TDN, NO3−/NO2−, and specific conductance that rapidly peaked during and after winter road salt events, and then rapidly declined afterwards. We observed plateaus in TDN concentrations in the ranges of the highest specific conductance values (between 1000 and 2000 μS/cm) caused by road salt events. Plateaus in TDN concentrations beyond a certain threshold of specific conductance values suggested source limitation of TDN in watersheds (at the highest ranges in chloride concentrations and ranges); salts were likely extracting nitrogen from soils and streams through ion exchange in soils and sediments, ion pairing in soils and waters, and sodium dispersion of soils to a certain threshold level. When watershed transport was compared across land use, including a forested reference watershed, there was a positive relationship between Cl− loads and NO3−/NO2− loads. This relationship occurred across all sites regardless of land use, which suggests that the mass transport of Cl− and NO3−/NO2− are likely influenced by similar factors such as soil ion exchange, ion pairing, sodium dispersion of soils, hydrologic flushing, and biogeochemical processes. Freshwater salinization has the potential to alter the magnitude and timing of total dissolved nitrogen delivery to receiving waters during winter months following road salt applications, and further work should investigate the seasonal relationships of N transport with salinization in urban watersheds. Full article
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11 pages, 2745 KB  
Article
On the Gas-Phase Interactions of Alkyl and Phenyl Formates with Water: Ion–Molecule Reactions with Proton-Bound Water Clusters
by Malick Diedhiou and Paul M. Mayer
Molecules 2023, 28(11), 4431; https://doi.org/10.3390/molecules28114431 - 30 May 2023
Cited by 3 | Viewed by 2318
Abstract
Ion–molecule reactions between the neutral ethyl- (EF), isopropyl- (IF), t-butyl- (TF) and phenyl formate (PF) and proton-bound water clusters W2H+ and W3H+ (W = H2O) showed that the major reaction product is water loss from [...] Read more.
Ion–molecule reactions between the neutral ethyl- (EF), isopropyl- (IF), t-butyl- (TF) and phenyl formate (PF) and proton-bound water clusters W2H+ and W3H+ (W = H2O) showed that the major reaction product is water loss from the initial encounter complex, followed ultimately by the formation of the protonated formate. Collision-induced dissociation breakdown curves of the formate–water complexes were obtained as a function of collision energy and modeled to extract relative activation energies for the observed channels. Density functional theory calculations (B3LYP/6-311+G(d,p)) of the water loss reactions were consistent with reactions having no reverse energy barrier in each case. Overall, the results indicate that the interaction of formates with atmospheric water can form stable encounter complexes that will dissociate by sequential water loss to form protonated formates. Full article
(This article belongs to the Special Issue Exclusive Feature Papers in Physical Chemistry)
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17 pages, 2038 KB  
Article
Nature of Luminescence and Pharmacological Activity of Sulfaguanidine
by Olga Tchaikovskaya, Elena Bocharnikova, Olga Bazyl, Vlada Chaidonova, George Mayer and Paul Avramov
Molecules 2023, 28(10), 4159; https://doi.org/10.3390/molecules28104159 - 18 May 2023
Cited by 8 | Viewed by 3304
Abstract
Sulfonamides are one of the oldest groups of veterinary chemotherapeutic agents. Physico-chemical properties, the concentration and the nature of the environment are the factors responsible for the distribution of sulfonamides in the living organism. Although these drug compounds have been in use for [...] Read more.
Sulfonamides are one of the oldest groups of veterinary chemotherapeutic agents. Physico-chemical properties, the concentration and the nature of the environment are the factors responsible for the distribution of sulfonamides in the living organism. Although these drug compounds have been in use for more than half a century, knowledge about their behavior is still limited. Physiological activity is currently attributed to the sulfanyl radical. Our study is devoted to the spectral properties of aqueous solutions of sulfaguanidine, in which the formation of complexes with an H-bond and a protonated form takes place. The nature of the fluorescent state of sulfaguanidine was interpreted using computational chemistry, the electronic absorption method and the luminescence method. The structure of sulfaguanidine includes several active fragments: aniline, sulfonic and guanidine. To reveal the role of fragments in the physiological activity of the studied antibiotic, we calculated and compared the effective charges of the fragments of aniline and sulfaguanidine molecules. Chromophore groups were identified in molecules, which determine the intermolecular interaction between a molecule and a proton-donor solvent. The study also revealed the impact of sulfone and guanidine groups, as well as complexation, on the effective charge of the antibiotic fragment responsible for physiological activity and luminescent ability. Full article
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13 pages, 2589 KB  
Article
Acellular Human Placenta Small-Diameter Vessels as a Favorable Source of Super-Microsurgical Vascular Replacements: A Proof of Concept
by Florian Falkner, Simon Andreas Mayer, Benjamin Thomas, Sarah Onon Zimmermann, Sonja Walter, Patrick Heimel, Wilko Thiele, Jonathan Paul Sleeman, Amir Khosrow Bigdeli, Herbert Kiss, Bruno Karl Podesser, Ulrich Kneser, Helga Bergmeister and Karl Heinrich Schneider
Bioengineering 2023, 10(3), 337; https://doi.org/10.3390/bioengineering10030337 - 7 Mar 2023
Cited by 7 | Viewed by 3469
Abstract
In this study, we aimed to evaluate the human placenta as a source of blood vessels that can be harvested for vascular graft fabrication in the submillimeter range. Our approach included graft modification to prevent thrombotic events. Submillimeter arterial grafts harvested from the [...] Read more.
In this study, we aimed to evaluate the human placenta as a source of blood vessels that can be harvested for vascular graft fabrication in the submillimeter range. Our approach included graft modification to prevent thrombotic events. Submillimeter arterial grafts harvested from the human placenta were decellularized and chemically crosslinked to heparin. Graft performance was evaluated using a microsurgical arteriovenous loop (AVL) model in Lewis rats. Specimens were evaluated through hematoxylin-eosin and CD31 staining of histological sections to analyze host cell immigration and vascular remodeling. Graft patency was determined 3 weeks after implantation using a vascular patency test, histology, and micro-computed tomography. A total of 14 human placenta submillimeter vessel grafts were successfully decellularized and implanted into AVLs in rats. An appropriate inner diameter to graft length ratio of 0.81 ± 0.16 mm to 7.72 ± 3.20 mm was achieved in all animals. Grafts were left in situ for a mean of 24 ± 4 days. Decellularized human placental grafts had an overall patency rate of 71% and elicited no apparent immunological responses. Histological staining revealed host cell immigration into the graft and re-endothelialization of the vessel luminal surface. This study demonstrates that decellularized vascular grafts from the human placenta have the potential to serve as super-microsurgical vascular replacements. Full article
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5 pages, 1544 KB  
Communication
Crystal Structure of 2-[(1E)-2-(4-Fluorophenyl)diazenyl]-1H-imidazole
by Thomas Gelbrich, Klaus Wurst, Paul Mayer, Herwig Schottenberger and Sven Nerdinger
Molbank 2023, 2023(1), M1571; https://doi.org/10.3390/M1571 - 1 Feb 2023
Cited by 1 | Viewed by 2112
Abstract
The molecule of the title compound adopts a twisted geometry with a rotation of approximately 30° between the mean planes of the imidazole and phenyl rings. The crystal structure displays hydrogen bonded chains as a result of N–H···N interactions between the imidazole rings [...] Read more.
The molecule of the title compound adopts a twisted geometry with a rotation of approximately 30° between the mean planes of the imidazole and phenyl rings. The crystal structure displays hydrogen bonded chains as a result of N–H···N interactions between the imidazole rings of neighboring molecules. These H-bonded chains are assembled into flat molecular layers parallel to the (121) plane. Two intermolecular interactions, involving inversion-related molecules belonging to adjacent molecular layers, contribute significantly to the stabilization of the crystal. Full article
(This article belongs to the Topic Heterocyclic Carbene Catalysis)
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10 pages, 2656 KB  
Communication
The Interaction of Methyl Formate with Proton-Bound Solvent Clusters in the Gas Phase and the Unimolecular Chemistry of the Reaction Products
by Malick Diedhiou and Paul M. Mayer
Appl. Sci. 2023, 13(3), 1339; https://doi.org/10.3390/app13031339 - 19 Jan 2023
Cited by 1 | Viewed by 2770
Abstract
Ion–molecule reactions between neutral methyl formate (MF) and proton-bound solvent clusters W2H+, W3H+, M2H+, E2H+, and E3H+ (W = water, M = methanol, and [...] Read more.
Ion–molecule reactions between neutral methyl formate (MF) and proton-bound solvent clusters W2H+, W3H+, M2H+, E2H+, and E3H+ (W = water, M = methanol, and E = ethanol) showed that the major reaction product is a solvent molecule loss from the initial encounter complex, followed by the formation of protonated methyl formate (MFH+). Collision-induced dissociation breakdown curves of the initially formed solvent-MF proton-bound pairs and trimers were obtained as a function of collision energy and modeled to extract relative activation energies for the observed channels. Density functional theory calculations (B3LYP/6-311+G(d,p)) of the solvent loss reaction were consistent with barrierless reactions in each case. The MF(M)H+ ion also exhibited loss of CH4 at higher collision energies. The reaction was calculated to proceed via the migration of the MF methyl group to form a loosely bound complex between neutral CH4 and an ion comprising (CH3OH)(CO2)H+. Overall, the results indicate that the interaction of methyl formate with atmospheric water can form stable encounter complexes that will dissociate to form protonated methyl formate. Full article
(This article belongs to the Special Issue Application of Gas Phase Ion Chemistry)
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12 pages, 1983 KB  
Article
Assessment of Fibrinogen-like 2 (FGL2) in Human Chronic Kidney Disease through Transcriptomics Data Analysis
by Sara Denicolò, Viji Nair, Johannes Leierer, Michael Rudnicki, Matthias Kretzler, Gert Mayer, Wenjun Ju and Paul Perco
Biomolecules 2023, 13(1), 89; https://doi.org/10.3390/biom13010089 - 31 Dec 2022
Cited by 7 | Viewed by 4223
Abstract
Fibrinogen-like 2 (FGL2) was recently found to be associated with fibrosis in a mouse model of kidney damage and was proposed as a potential therapeutic target in chronic kidney disease (CKD). We assessed the association of renal FGL2 mRNA expression with the disease [...] Read more.
Fibrinogen-like 2 (FGL2) was recently found to be associated with fibrosis in a mouse model of kidney damage and was proposed as a potential therapeutic target in chronic kidney disease (CKD). We assessed the association of renal FGL2 mRNA expression with the disease outcome in two independent CKD cohorts (NEPTUNE and Innsbruck CKD cohort) using Kaplan Meier survival analysis. The regulation of FGL2 in kidney biopsies of CKD patients as compared to healthy controls was further assessed in 13 human CKD transcriptomics datasets. The FGL2 protein expression in human renal tissue sections was determined via immunohistochemistry. The regulators of FGL2 mRNA expression in renal tissue were identified in the co-expression and upstream regulator analysis of FGL2-positive renal cells via the use of single-cell RNA sequencing data from the kidney precision medicine project (KPMP). Higher renal FGL2 mRNA expression was positively associated with kidney fibrosis and negatively associated with eGFR. Renal FGL2 mRNA expression was upregulated in CKD as compared with healthy controls and associated with CKD progression in the Innsbruck CKD cohort (p-value = 0.0036) and NEPTUNE cohort (p-value = 0.0048). The highest abundance of FGL2 protein in renal tissue was detected in the thick ascending limb of the loop of Henle and macula densa, proximal tubular cells, as well as in glomerular endothelial cells. The upstream regulator analysis identified TNF, IL1B, IFNG, NFKB1, and SP1 as factors potentially inducing FGL2-co-expressed genes, whereas factors counterbalancing FGL2-co-expressed genes included GLI1, HNF1B, or PPARGC1A. In conclusion, renal FGL2 mRNA expression is elevated in human CKD, and higher FGL2 levels are associated with fibrosis and worse outcomes. Full article
(This article belongs to the Special Issue Potential Use of Biomarkers in Acute Kidney Injury)
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