bluuebunny/crossref_metadata_2025_split huggingface dataset:
Exploring Glycan Binding Specificity of Odorranalectin by Alanine Scanning Library
Authors: Singh YashoNandini , Cudic Predrag , Cudic Maré 
Published: April 2022

AbstractFluorescently labelled alanine scan analogues of odorranalectin (OL), a cyclic peptide that exhibits lectin like properties, were screened for binding BSA‐conjugated monosaccharides using an enzyme‐linked lectin assay (ELLA). Results revealed that Lys5, Phe7, Tyr9, Gly12, Leu14, and Thr17 were crucial for binding BSA‐L‐fucose, BSA‐D‐galactose and BSA‐N‐acetyl‐D‐galactosamine. Notably, Ala substitution of Ser3, Pro4, and Val13 resulted in higher binding affinities compared to the native OL. The obtained data also indicated that Arg8 plays an important role in differentiation of binding for BSA‐L‐fucose/D‐galactose from BSA‐N‐acetyl‐D‐galactosamine. The thermodynamics of binding of the selected alanine analogues was evaluated by isothermal titration calorimetry. Low to moderate binding affinities were determined for the tetravalent MUC1 glycopeptide and asialofetuin, respectively, and high for the fucose rich polysaccharide, fucoidan. The thermodynamic profile of interactions with asialofetuin exhibits shift to an entropy‐driven mechanism compared to the fucoidan, which displayed an enthalpy‐entropy compensation, typically associated with the carbohydrate‐lectin recognition process.
Ultrathin triphenylamine–perylene diimide polymer with D–A structure for photocatalytic oxidation of N‐heterocycles using ambient air
Authors: Zhang Hanjie , Yu Kunyi , Wu Zhaohui , Zhu Yongfa 
Published: April 2022

AbstractAn ultrathin porous triphenylamine–perylene diimide (PDI) polymer photocatalyst with photooxidative ability was prepared. Triphenylamine–PDI oxidizes 1,2,3,4‐tetrahydroisoquinoline to 3,4‐dihydroisoquinoline with a yield of 84% and selectivity of 92% under the following conditions: room temperature, ambient air, aqueous solution and 420 nm irradiation. The yield was 62% higher than that of mesoporous g‐C3N4 and 72% higher than that of self‐assembled PDI. The high yield and enhanced catalytic activity of the triphenylamine–PDI were attributed to the introduction of the electron‐donating triphenylamine motif into PDI, thereby forming a donor–acceptor structure, which greatly promotes the separation of photogenerated charges. In addition, the triphenylamine–PDI with high crystallinity of was conducive to fast charge transport. Triphenylamine–PDI was also applicable to other N‐heterocyclic substrates. Moreover, using aqueous media and air as oxidant are consistent with green chemistry, and the photocatalyst can be recycled after the reaction.image
A regression framework for a probabilistic measure of cost‐effectiveness
Authors: Illenberger Nicholas , Mitra Nandita , Spieker Andrew J. 
Published: April 2022

AbstractTo make informed health policy decisions regarding a treatment, we must consider both its cost and its clinical effectiveness. In past work, we introduced the net benefit separation (NBS) as a novel measure of cost‐effectiveness. The NBS is a probabilistic measure that characterizes the extent to which a treated patient will be more likely to experience benefit as compared to an untreated patient. Due to variation in treatment response across patients, uncovering factors that influence cost‐effectiveness can assist policy makers in population‐level decisions regarding resource allocation. In this paper, we introduce a regression framework for NBS in order to estimate covariate‐specific NBS and find determinants of variation in NBS. Our approach is able to accommodate informative cost censoring through inverse probability weighting techniques, and addresses confounding through a semiparametric standardization procedure. Through simulations, we show that NBS regression performs well in a variety of common scenarios. We apply our proposed regression procedure to a realistic simulated data set as an illustration of how our approach could be used to investigate the association between cancer stage, comorbidities and cost‐effectiveness when comparing adjuvant radiation therapy and chemotherapy in post‐hysterectomy endometrial cancer patients.
Intestinal peroxisome proliferator‐activated receptor α‐fatty acid‐binding protein 1 axis modulates nonalcoholic steatohepatitis
Authors: Yan Tingting , Luo Yuhong , Yan Nana , Hamada Keisuke , Zhao Nan , Xia Yangliu , Wang Ping , Zhao Changdong , Qi Dan , Yang Shoumei , Sun Lulu , Cai Jie , Wang Qiong , Jiang Changtao , Gavrilova Oksana , Krausz Kristopher W. , Patel Daxesh P. , Yu Xiaoting , Wu Xuan , Hao Haiping , Liu Weiwei , Qu Aijuan , Gonzalez Frank J. 
Published: April 2022

Background and Aims
Peroxisome proliferator‐activated receptor α (PPARα) regulates fatty acid transport and catabolism in liver. However, the role of intestinal PPARα in lipid homeostasis is largely unknown. Here, intestinal PPARα was examined for its modulation of obesity and NASH.

Approach and Results
Intestinal PPARα was activated and fatty acid‐binding protein 1 (FABP1) up‐regulated in humans with obesity and high‐fat diet (HFD)–fed mice as revealed by using human intestine specimens or HFD/high‐fat, high‐cholesterol, and high‐fructose diet (HFCFD)‐fed C57BL/6N mice and PPARA‐humanized, peroxisome proliferator response element–luciferase mice. Intestine‐specific Ppara or Fabp1 disruption in mice fed a HFD or HFCFD decreased obesity‐associated metabolic disorders and NASH. Molecular analyses by luciferase reporter assays and chromatin immunoprecipitation assays in combination with fatty acid uptake assays in primary intestinal organoids revealed that intestinal PPARα induced the expression of FABP1 that in turn mediated the effects of intestinal PPARα in modulating fatty acid uptake. The PPARα antagonist GW6471 improved obesity and NASH, dependent on intestinal PPARα or FABP1. Double‐knockout (Ppara/Fabp1
ΔIE) mice demonstrated that intestinal Ppara disruption failed to further decrease obesity and NASH in the absence of intestinal FABP1. Translationally, GW6471 reduced human PPARA‐driven intestinal fatty acid uptake and improved obesity‐related metabolic dysfunctions in PPARA‐humanized, but not Ppara‐null, mice.

Conclusions
Intestinal PPARα signaling promotes NASH progression through regulating dietary fatty acid uptake through modulation of FABP1, which provides a compelling therapeutic target for NASH treatment.
The effectiveness of the U.S. President's Emergency Plan for AIDS Relief (PEPFAR) in responding to HIV/AIDS in Four African Countries
Authors: Kim Yiyeon 
Published: April 2022

AbstractBackgroundThe purpose of this study is to examine how PEPFAR's policies have changed and how these affects Human Immunodeficiency Virus (HIV)/Acquired Immune Deficiency Syndrome (AIDS) issue in two focus countries (Botswana and Ethiopia) and two non‐focus countries (Zimbabwe and the Democratic Republic of Congo, or DR of Congo).MethodThis study investigates one country with the highest HIV rate (Botswana) and one with the lowest rates (Ethiopia) among the focus countries, as well as one each with the highest rate (Zimbabwe) and the lowest rate (DR Congo) among the non‐focus countries.ResultsThis study finds that President's Emergency Plan for AIDS Relief (PEPFAR) has tended to change its strategies depending on a recipient country's epidemiology and has spent less in non‐focus than in focus countries.ConclusionsBut by revealing the contributions and limitations of PEPFAR in four African countries, this study shows how PEPFAR can improve its future policies in these countries.
The effect of Sr‐doped zinc oxide nanoadditives on the performance and emission parameters of a VCR engine powered by soybean biodiesel
Authors: Gavhane Rakhamaji S. , Kate Ajit M. 
Published: April 2022

AbstractIn the present study, the effects of soybean biodiesel (SB)–diesel blends containing 1% strontium (Sr) doped zinc oxide (ZnO) nanoparticles (NPs) on the performance and emission parameters of a variable compression ratio (VCR) engine were investigated. To make the fuel blends, 25% soybean biodiesel (SB25) was added to the diesel. To improve the blend's stability, Sr/ZnO NP additions were blended with SB25 at 50 and 75 ppm utilizing an ultrasonication method and a surfactant at 2%. Various physicochemical techniques, such as X‐ray diffraction, field‐emission scanning electron microscopy, energy‐dispersive X‐ray spectroscopy, and ultraviolet spectroscopy, were used to characterize the produced NPs. These blends improved overall engine characteristics when used with a VCR. In comparison to the absence of nanoadditives, the brake thermal efficiency increased by 10.37% and the brake‐specific fuel consumption decreased by 16.76% while using 50 ppm Sr/ZnO NPs additive in SB25 (SB25Sr/ZnO50). In addition, the presence of Sr/ZnO in SB25 results in lower harmful emissions such as hydrocarbon, CO, CO2, and smoke, which are reduced by 11.20%, 13.81%, 41.43%, and 21.34%, respectively, when compared to SB25 fuel. The Sr/ZnO NPs in the blend are an excellent choice for improving engine emission and performance.
Human papillomavirus‐based screening at extended intervals missed fewer cervical precancers than cytology in the HPV For Cervical Cancer (HPV FOCAL) trial
Authors: Gottschlich Anna , Gondara Lovedeep , Smith Laurie W. , Cook Darrel , Martin Ruth Elwood , Lee Marette , Peacock Stuart , Proctor Lily , Stuart Gavin , Krajden Mel , Franco Eduardo L. , van Niekerk Dirk , Ogilvie Gina 
Published: April 2022

AbstractWhile cervix screening using cytology is recommended at 2‐ to 3‐year intervals, given the increased sensitivity of human papillomavirus (HPV)‐based screening to detect precancer, HPV‐based screening is recommended every 4‐ to 5‐years. As organized cervix screening programs transition from cytology to HPV‐based screening with extended intervals, there is some concern that cancers will be missed between screens. Participants in HPV FOr CervicAL Cancer (HPV FOCAL) trial received cytology (Cytology Arm) at 24‐month intervals or HPV‐based screening (HPV Arm) at 48‐month intervals; both arms received co‐testing (cytology and HPV testing) at exit. We investigated the results of the co‐test to identify participants with cervical intraepithelial neoplasia grade 2 or higher (CIN2+) who would not have had their precancer detected if they had only their arm's respective primary screen. In the Cytology Arm, 25/62 (40.3%) identified CIN2+s were missed by primary screen (ie, normal cytology/positive HPV test) and all 25 had normal cytology at the prior 24‐month screen. In the HPV arm, three CIN2+s (3/49, 6.1%) were missed by primary screen (ie, negative HPV test/abnormal cytology). One of these three misses had low‐grade cytology findings and would also not have been referred to colposcopy outside of the trial. Multiple rounds of cytology did not detect some precancerous lesions detected with one round of HPV‐based screening. In our population, cytology missed more CIN2+, even at shorter screening intervals, than HPV‐based screening. This assuages concerns about missed detection postimplementation of an extended interval HPV‐based screening program. We recommend that policymakers consider a shift from cytology to HPV‐based cervix screening.
Pretreatment lymphocyte count as independent prognostic factor in patients with locally advanced cervical cancer treated with concurrent chemoradiotherapy
Authors: Thiangphak Ekasak , Pruegsanusak Korrawit , Buhachat Rakchai 
Published: April 2022

AbstractObjectiveTo evaluate the association between pretreatment total lymphocyte counts (TLC) and survival outcome in locally advanced cervical cancer (LACC) patients treated with definite concurrent chemoradiotherapy (CCRT).MethodsWe retrospectively reviewed the data of 789 patients diagnosed with cervical cancer stage IIB to IVA treated with CCRT between January 2011 and December 2015. We assessed the association of pretreatment TLC with 5‐year disease‐free survival (DFS) and overall survival (OS) rates.ResultsFifty‐two patients had pretreatment TLC < 1000 cells/mm3. The median pretreatment TLC in TLC groups <1000 cell/mm3 and ≥1000 cell/mm3 were 573.9 cells/mm3 (range, 350.9–827.7 cells/mm3) and 2211.3 cells/mm3 (range, 1751.3–2785.8 cells/mm3), respectively. Patients in pretreatment TLC < 1000 cell/mm3 group had a lower number of treatment responses. The 5‐year DFS and OS rates were significantly higher in patients with pretreatment TLC ≥ 1000 cells/mm3 than their counterparts (67.7% vs. 35.4% [P < 0.0001] and 57.6% vs. 25.7% [P < 0.0001], respectively). In multivariate analysis, pretreatment TLC ≥ 1000 cells/mm3 was an independent predictor of DFS (HR, 0.39; 95% confidence interval [CI] 0.26–0.59, P < 0.001) and OS (HR, 0.59; 95% CI 0.42–0.84, P = 0.006).ConclusionPretreatment TLC was associated with treatment response and survival outcome in patients with LACC treated with definite CCRT.
Longitudinal assessment of the effect of alkali burns on corneal biomechanical properties using optical coherence elastography
Authors: Mekonnen Taye , Lin Xiao , Zevallos‐Delgado Christian , Singh Manmohan , Aglyamov Salavat R. , Coulson‐Thomas Vivien J. , Larin Kirill V. 
Published: April 2022

AbstractEye injury due to alkali burn is a severe ocular trauma that can profoundly affect corneal structure and function, including its biomechanical properties. Here, we assess the changes in the mechanical behavior of mouse corneas in response to alkali‐induced injury by conducting longitudinal measurements using optical coherence elastography (OCE). A non‐contact air‐coupled ultrasound transducer was used to induce elastic waves in control and alkali‐injured mouse corneas in vivo, which were imaged with phase‐sensitive optical coherence tomography. Corneal mechanical properties were estimated using a modified Rayleigh–Lamb wave model, and results show that Young's modulus of alkali‐burned corneas were significantly greater than that of their healthy counterparts on days 7 (p = 0.029) and 14 (p = 0.026) after injury. These findings, together with the changes in the shear viscosity coefficient postburn, indicate that the mechanical properties of the alkali‐burned cornea are significantly modulated during the wound healing process.
Detection of intralayer alignment in multicomponent lipids by dynamic speckle pattern analysis
Authors: Panahi Majid , Rad Vahideh Farzam , Sasan Shiva , Jamali Ramin , Moradi Ali‐Reza , Darudi Ahmad 
Published: April 2022

AbstractMulticomponent mixtures of bilayer lipids, thanks to the coexistence of liquid‐crystalline phases in their structures, may be used in the development of functional membranes. In such membranes interlayer ordering distributes across membrane lamellae, resulting in long‐range alignment of phase‐separated domains. In this paper, we explore the dynamics of this phenomenon by laser speckle pattern analysis. We show that cholesterol content decreases the activity, and the rate of the domains size development is related to the change of physical roughness of the multicomponent lipid mixture. Our results are in agreement with the previous experimental reports. However, our experimental procedure is an easy‐to‐implement and effective methodology.
Prediction of acid pKa values in the solvent acetone based on COSMO‐RS
Authors: Sülzner Niklas , Haberhauer Julia , Hättig Christof , Hellweg Arnim 
Published: April 2022

AbstractIn this contribution we extent the use of the conductor‐like screening model for realistic solvation (COSMO‐RS) to the prediction of pKa values in acetone, a commonly used dipolar aprotic solvent. For this, we calculated the Gibbs free energy of dissociation of 120 organic acids (nine acrylic acids, 87 benzoic acids, nine phenols, and 15 benzenesulfonamides) using COSMO‐RS at the two levels BP‐TZVP and BP‐TZVPD‐FINE and determined the parameters for a linear free energy relation for the prediction by performing linear fits to experimental values. Our results suggest that the data set dissects into two groups, with the phenols being different from the other three subsets. The acrylic and benzoic acids and the sulfonamides can be treated together and yield an excellent linear correlation () with an RMSD of only ~0.3. The slope is found to be significantly smaller than the theoretical value (), only 45% of it, which is in accordance with findings in the literature. The phenols, however, while similarly well correlated in their own subset with an RMSD of 1.7–1.9, exhibit a slope larger than one. We discuss both a higher uncertainty in the reference values as well as physical origins as possible reasons.
A theoretical investigation into gallic acid pyrolysis
Authors: Kraus Jakob , Kortus Jens 
Published: April 2022

AbstractThermodynamic and kinetic information on the first two steps of gallic acid pyrolysis, a decarboxylation followed by a dehydrogenation, is obtained based on density functional theory and quantum chemistry. For the kinetics, transition states are identified with the help of the climbing image nudged elastic band method. Both reactions exhibit two transition states. One of them is related to the rotation of OH groups, and the other one is related to the breaking and forming of bonds. The gallic acid pyrolysis as a whole is judged to be endothermal, and it changes from endergonic to exergonic between 500 and 750 K. The second reaction, the dehydrogenation of pyrogallol, is identified as the rate‐determining step of gallic acid pyrolysis, with reaction rate constants below 1 s−1 for temperatures below 1250 K.
Structural studies of silica‐supported spinel magnesium ferrite nanorods for photocatalytic degradation of methyl orange
Authors: Kazi Subiya K. , Inamdar Shaukatali N. , Kamble Dhanraj P. , Lohar Kishan S. , Suryawanshi Appasaheb W. , Tigote Radhakrishnan M. 
Published: April 2022

AbstractA novel, well‐designed, silica‐supported magnesium ferrite nanorods were successfully developed at room temperature using the co‐precipitation method. The synthesized nanorods show an optical band gap of 3.1 eV, with the maximum wavelength absorptive at 334 nm. The average particle size is 36 nm with the FCC crystal structure by the X‐ray Diffraction technique (XRD). TGA achieved thermal stability of targeted mesoporous materials at 600°C. Field Emission Scanning Electron Microscopy (FE‐SEM) and High‐Resolution Transmission Electron Microscopy (HR‐TEM) techniques confirm the rod‐like structure. Energy Dispersive Spectroscopy (EDS) and X‐Ray Fluorescence (XRF) studies reveal the presence of all elements in the composition. The synthesized nanorods are highly magnetic by the vibrating sample magnetometer (VSM) technique, which shows a high coercivity value, that is, MgFe2O4@SiO2 is photocatalytically active. From BET analysis, the surface area, pore volume, and pore diameter are 19.2 m2 g−1, 2.46 cm3 g−1, and 5.10 nm, respectively. The experimental outcomes predict that the degradation efficiency (79%) of methyl orange dye was accomplished using MgFe2O4SiO2 nanorods within 270 min.
SARS‐CoV‐2 infection of human‐induced pluripotent stem cells‐derived lung lineage cells evokes inflammatory and chemosensory responses by targeting mitochondrial pathways
Authors: Surendran Harshini , Kumar Saurabh , Narasimhaiah Swathi , Ananthamurthy Anuradha , Varghese PS , D'Souza George A. , Medigeshi Guruprasad , Pal Rajarshi 
Published: April 2022

AbstractThe COVID‐19 disease caused by severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) primarily affects the lung, particularly the proximal airway and distal alveolar cells. NKX2.1+ primordial lung progenitors of the foregut (anterior) endoderm are the developmental precursors to all adult lung epithelial lineages and are postulated to play an important role in viral tropism. Here, we show that SARS‐CoV‐2 readily infected and replicated in human‐induced pluripotent stem cell‐derived proximal airway cells, distal alveolar cells, and lung progenitors. In addition to the upregulation of antiviral defense and immune responses, transcriptomics data uncovered a robust epithelial cell‐specific response, including perturbation of metabolic processes and disruption in the alveolar maturation program. We also identified spatiotemporal dysregulation of mitochondrial heme oxygenase 1 (HMOX1), which is associated with defense against antioxidant‐induced lung injury. Cytokines, such as TNF‐α, INF‐γ, IL‐6, and IL‐13, were upregulated in infected cells sparking mitochondrial ROS production and change in electron transport chain complexes. Increased mitochondrial ROS then activated additional proinflammatory cytokines leading to an aberrant cell cycle resulting in apoptosis. Notably, we are the first to report a chemosensory response resulting from SARS‐CoV‐2 infection similar to that seen in COVID‐19 patients. Some of our key findings were validated using COVID‐19‐affected postmortem lung tissue sections. These results suggest that our in vitro system could serve as a suitable model to investigate the pathogenetic mechanisms of SARS‐CoV‐2 infection and to discover and test therapeutic drugs against COVID‐19 or its consequences.
Population Pharmacokinetics of Nifurtimox in Adult and Pediatric Patients With Chagas Disease
Authors: Ince Ibrahim , Prins Klaas , Willmann Stefan , Sutter Gabriele , Hanze Eva , Sadre‐Marandi Farrah , Stass Heino , Garmann Dirk 
Published: April 2022

AbstractNifurtimox (LAMPIT) has been used for decades for the treatment of Chagas disease, a chronic and potentially life‐threatening disease caused by the parasite Trypanosoma cruzi. The pharmacokinetic (PK) information on nifurtimox in humans derived from controlled clinical studies is very limited. The objective was to investigate and compare the population PK of nifurtimox in adult and pediatric patients with Chagas disease to confirm the clinical dosing regimen in children, which was based on allometric approaches using the concept that a dose‐equivalent exposure would reach equivalent antiparasitic efficacy as in adults. The resulting adult model adequately described the PK in adults. Significant predictors of the availability in PK were food intake, tablet formulation (fast‐ vs slow‐dissolution tablet), study, and body weight. As the resulting adult model could not adequately predict the sparse sampled pediatric patient data, these data were analyzed separately to derive exposure estimates for comparison with adult exposure. In the population PK model for pediatric patients, significant covariates were body weight and age. As compared to adults, children aged >2 years were estimated to have 50.6% higher apparent clearance. No hints of dose nonlinearity were observed in a dose range of 30 to 240 mg single dose in adults and 15 to 300 mg 3 times daily (8‐20 mg/kg) in children. Altogether, this study retroactively showed that the current mg/kg dosing regimen in children reached similar exposure as in adults receiving an 8 mg/kg total daily dose.