bluuebunny/crossref_metadata_2025_split huggingface dataset:
New quinoline-based triazole hybrid analogs as effective inhibitors of α-amylase and α-glucosidase: Preparation, in vitro evaluation, and molecular docking along with in silico studies
Authors: Khan Yousaf , Iqbal Shahid , Shah Mazloom , Maalik Aneela , Hussain Rafaqat , Khan Shoaib , Khan Imran , Pashameah Rami Adel , Alzahrani Eman , Farouk Abd-ElAziem , Alahmdi Mohammed Issa , Abd-Rabboh Hisham S. M. 
Published: September 2022

The 7-quinolinyl-bearing triazole analogs were synthesized (1d–19d) and further assessed in vitro for their inhibitory profile against α-amylase andα-glucosidase. The entire analogs showed a diverse range of activities having IC50 values between 0.80 ± 0.05 µM to 40.20 ± 0.70 µM (α-amylase) and 1.20 ± 0.10 µM to 43.30 ± 0.80 µM (α-glucosidase) under the positive control of acarbose (IC50 = 10.30 ± 0.20 µM) (IC50 = 9.80 ± 0.20 µM) as the standard drug. Among the synthesized scaffolds, seven scaffolds 12d, 10d, 8d, 9d, 11d, 5d, and 14d showed excellent α-amylase and α-glucosidase inhibitory potentials with IC50 values of 4.30 ± 0.10, 2.10 ± 0.10, 1.80 ± 0.10, 1.50 ± 0.10, 0.80 ± 0.05, 5.30 ± 0.20, and 6.40 ± 0.30 µM (against α-amylase) and 3.30 ± 0.10, 2.40 ± 0.10, 1.20 ± 0.10, 1.90 ± 0.10, 8.80 ± 0.20, 7.30 ± 0.40, and 5.50 ± 0.10 µM (against α-glucosidase), respectively, while the remaining 12 scaffolds 19d, 8d, 17d, 16d, 15d, 7d, 4d, 3d, 1d, 2d, 13d and 6 d showed less α-amylase and α-glucosidase inhibitory potentials than standard acarbose but still found to be active. Structure–activity connection studies also showed that scaffolds with electron-withdrawing groups like -Cl, -NO2, and -F linked to the phenyl ring had higher inhibitory potentials for -amylase and -glucosidase than scaffolds with -OCH3, -Br, and -CH3 moieties. In order to better understand their binding sites, the powerful scaffolds 11d and 9d were also subjected to molecular docking studies. The results showed that these powerful analogs provide a number of important interactions with the active sites of both of these targeted enzymes, including conventional hydrogen bonding, pi–pi stacking, pi–sulfur, pi–anion, pi–pi, pi–sigma, T-shaped, and halogen (fluorine). Furthermore, various techniques (spectroscopic), including 1H, 13C-NMR, and HREI-MS mass, were used to explore the correct structure of newly afforded hybrid scaffolds based on quinoline-bearing triazole ring.
NiCo2O4 nanoparticles rich in oxygen vacancies: Salt-Assisted preparation and boosted water splitting
Authors: He Xiaobo , Dong Yuanchu , Yin Fengxiang , Li Guoru , Zhao Xinran 
Published: September 2022

NiCo2O4 is a promising catalyst toward water splitting to hydrogen. However, low conductivity and limited active sites on the surfaces hinder the practical applications of NiCo2O4 in water splitting. Herein, small sized NiCo2O4 nanoparticles rich in oxygen vacancies were prepared by a simple salt-assisted method. Under the assistance of KCl, the formed NiCo2O4 nanoparticles have abundant oxygen vacancies, which can increase surface active sites and improve charge transfer efficiency. In addition, KCl can effectively limit the growth of NiCo2O4, and thus reduces its size. In comparison with NiCo2O4 without the assistance of KCl, both the richer oxygen vacancies and the reduced nanoparticle sizes are favorable for the optimal NiCo2O4-2KCl to expose more active sites and increase electrochemical active surface area. As a result, it needs only the overpotentials of 129 and 304 mV to drive hydrogen and oxygen evolution at 10 mA cm−2 in 1 M KOH, respectively. When NiCo2O4-2KCl is applied in a symmetrical water splitting cell, a voltage of ∼1.66 V is only required to achieve the current density of 10 mA cm−2. This work shows that the salt-assisted method is an efficient method of developing highly active catalysts toward water splitting to hydrogen.
Patients with obstructive sleep apnea can favor the predisposing factors of periodontitis by the presence of P. melaninogenica and C. albicans, increasing the severity of the periodontal disease
Authors: Téllez-Corral Mayra A. , Herrera-Daza Eddy , Cuervo-Jimenez Hayde K. , Arango-Jimenez Natalia , Morales-Vera Darena Z. , Velosa-Porras Juliana , Latorre-Uriza Catalina , Escobar-Arregoces Francina M. , Hidalgo-Martinez Patricia , Cortés Maria E. , Roa-Molina Nelly S. , Otero Liliana , Parra-Giraldo Claudia M. 
Published: September 2022

ObjectiveThe aim of this study was to analyze the cultivable oral microbiota of patients with obstructive sleep apnea (OSA) and its association with the periodontal condition.MethodsThe epidemiology profile of patients and their clinical oral characteristics were determined. The microbiota was collected from saliva, subgingival plaque, and gingival sulcus of 93 patients classified into four groups according to the periodontal and clinical diagnosis: Group 1 (n = 25), healthy patients; Group 2 (n = 17), patients with periodontitis and without OSA; Group 3 (n = 19), patients with OSA and without periodontitis; and Group 4 (n = 32), patients with periodontitis and OSA. Microbiological samples were cultured, classified, characterized macroscopically and microscopically, and identified by MALDI-TOF-MS. The distribution of complexes and categories of microorganisms and correlations were established for inter- and intra-group of patients and statistically evaluated using the Spearman r test (p-value &lt;0.5) and a multidimensional grouping analysis.ResultThere was no evidence between the severity of OSA and periodontitis (p = 0.2813). However, there is a relationship between the stage of periodontitis and OSA (p = 0.0157), with stage III periodontitis being the one with the highest presence in patients with severe OSA (prevalence of 75%; p = 0.0157), with more cases in men. The greatest distribution of the complexes and categories was found in oral samples of patients with periodontitis and OSA (Group 4 P-OSA); even Candida spp. were more prevalent in these patients. Periodontitis and OSA are associated with comorbidities and oral conditions, and the microorganisms of the orange and red complexes participate in this association. The formation of the dysbiotic biofilm was mainly related to the presence of these complexes in association with Candida spp.ConclusionPeriodontopathogenic bacteria of the orange complex, such as Prevotella melaninogenica, and the yeast Candida albicans, altered the cultivable oral microbiota of patients with periodontitis and OSA in terms of diversity, possibly increasing the severity of periodontal disease. The link between yeasts and periodontopathogenic bacteria could help explain why people with severe OSA have such a high risk of stage III periodontitis. Antimicrobial approaches for treating periodontitis in individuals with OSA could be investigated in vitro using polymicrobial biofilms, according to our findings.
Intraindividual evaluation of effects of image filter function on image quality in coronary computed tomography angiography
Authors: Jin Liang , Gao Pan , Wang Kun , Li Jianying , Li Ming 
Published: September 2022

ObjectivesTo evaluate whether applying image filters (smooth 3D+ and edge-2) improves image quality in coronary CT angiography (CCTA).MethodsNinety patients (routine group) with suspected coronary artery diseases based on 16-cm wide coverage detector CT findings were retrospectively enrolled at a chest pain center from December 2019 to September 2021. Two image filters, smooth 3D+ and edge-2 available on the Advantage Workstation (AW) were subsequently applied to the images to generate the research group (SE group). Quantitative parameters, including CT value, signal-to-noise ratio (SNR) and contrast-to-noise ratio (CNR), image sharpness and image quality score, and diagnostic accuracy were compared between the two groups.ResultsA total of 900 segments from 270 coronary arteries in 90 patients were analyzed. SNR, CNR, and image sharpness for vessels and image quality scores in the SE group were significantly better than those in the routine group (all p &lt; 0.001). The SE group showed a slightly higher negative predictive value (NPV) on the left anterior descending artery and right coronary artery (RCA) stenosis evaluations, as well as total NPV. The SE group also showed slightly higher sensitivity and accuracy than the routine group on RCA stenosis evaluation.ConclusionThe use of an image filter combining smooth 3D+ and edge-2 on an AW could improve the image quality of CCTA and increase radiologists' diagnostic confidence.
Impact of Sacubitril/Valsartan on surfactant binding proteins, central sleep apneas, lung function tests and heart failure biomarkers: Hemodynamic or pleiotropism?
Authors: Mapelli Massimo , Mattavelli Irene , Salvioni Elisabetta , Banfi Cristina , Ghilardi Stefania , De Martino Fabiana , Gugliandolo Paola , Mantegazza Valentina , Volpato Valentina , Basile Christian , Branco Pires Maria Inês Fiuza , Sassi Valentina , Nusca Benedetta , Vignati Carlo , Contini Mauro , Sforza Chiarella , Biondi Maria Luisa , Perrone Filardi Pasquale , Agostoni Piergiuseppe 
Published: September 2022

PurposeLittle is known about the mechanism underlying Sacubitril/Valsartan effects in patients with heart failure (HFrEF). Aim of the study is to assess hemodynamic vs. non-hemodynamic Sacubitril/Valsartan effects by analyzing several biological and functional parameters.MethodsSeventy-nine patients (86% males, age 66 ± 10 years) were enrolled. At baseline and 6 months after reaching the maximum Sacubitril/Valsartan tolerated dose, we assessed biomarkers, transthoracic echocardiography, polysomnography, spirometry, and carbon monoxide diffusing capacity of the lung (DLCO).ResultsMean follow-up was 8.7 ± 1.4 months with 83% of patients reaching Sacubitril/Valsartan maximum dose (97/103 mg b.i.d). Significant improvements were observed in cardiac performance and biomarkers: left ventricular ejection fraction increased (31 ± 5 vs. 37 ± 9 %; p &lt; 0.001), end-diastolic and end-systolic volumes decreased; NT-proBNP decreased (1,196 [IQR 648–2891] vs. 958 [IQR 424-1,663] pg/ml; p &lt; 0.001) in parallel with interleukin ST-2 (28.4 [IQR 19.4–36.6] vs. 20.4 [IQR 15.1–29.2] ng/ml; p &lt; 0.001) and circulating surfactant binding proteins (proSP-B: 58.43 [IQR 40.42–84.23] vs. 50.36 [IQR 37.16–69.54] AU; p = 0.014 and SP-D: 102.17 [IQR 62.85–175.34] vs. 77.64 [IQR 53.55-144.70] AU; p &lt; 0.001). Forced expiratory volume in 1 second and forced vital capacity improved. DLCO increased in the patients' subgroup (n = 39) with impaired baseline values (from 65.3 ± 10.8 to 70.3 ± 15.9 %predicted; p = 0.013). We also observed a significant reduction in central sleep apneas (CSA).ConclusionSacubitril/Valsartan effects share a double pathway: hemodynamic and systemic. The first is evidenced by NT-proBNP, proSP-B, lung mechanics, and CSA improvement. The latter is confirmed by an amelioration of DLCO, ST-2, SP-D as well as by reverse remodeling echocardiographic parameters.
Personalized decision-making for acute cholecystitis: Understanding surgeon judgment
Authors: Filiberto Amanda C. , Efron Philip A. , Frantz Amanda , Bihorac Azra , Upchurch Gilbert R. , Loftus Tyler J. 
Published: September 2022

BackgroundThere is sparse high-level evidence to guide treatment decisions for severe, acute cholecystitis (inflammation of the gallbladder). Therefore, treatment decisions depend heavily on individual surgeon judgment, which is highly variable and potentially amenable to personalized, data-driven decision support. We test the hypothesis that surgeons' treatment recommendations misalign with perceived risks and benefits for laparoscopic cholecystectomy (surgical removal) vs. percutaneous cholecystostomy (image-guided drainage).MethodsSurgery attendings, fellows, and residents applied individual judgement to standardized case scenarios in a live, web-based survey in estimating the quantitative risks and benefits of laparoscopic cholecystectomy vs. percutaneous cholecystostomy for both moderate and severe acute cholecystitis, as well as the likelihood that they would recommend cholecystectomy.ResultsSurgeons predicted similar 30-day morbidity rates for laparoscopic cholecystectomy and percutaneous cholecystostomy. However, a greater proportion of surgeons predicted low (&lt;50%) likelihood of full recovery following percutaneous cholecystostomy compared with cholecystectomy for both moderate (30% vs. 2%, p &lt; 0.001) and severe (62% vs. 38%, p &lt; 0.001) cholecystitis. Ninety-eight percent of all surgeons were likely or very likely to recommend cholecystectomy for moderate cholecystitis; only 32% recommended cholecystectomy for severe cholecystitis (p &lt; 0.001). There were no significant differences in predicted postoperative morbidity when respondents were stratified by academic rank or self-reported ability to predict complications or make treatment recommendations.ConclusionsSurgeon recommendations for severe cholecystitis were discordant with perceived risks and benefits of treatment options. Surgeons predicted greater functional recovery after cholecystectomy but less than one-third recommended cholecystectomy. These findings suggest opportunities to augment surgical decision-making with personalized, data-driven decision support.
Numerical research on lithium-ion battery thermal management utilizing a novel cobweb-like channel cooling plate exchanger
Authors: Zhao Qian , Wu Huawei , Wang Zhaohui , Fan Yiwei , Cheng Wei 
Published: September 2022

As a key component of a pure electric vehicle, the battery in an overheated state will have a direct impact on battery life and vehicle safety. To promote battery heat dissipation, a novel cobweb-like type (C-type) channel cooling plate with asymmetric inlet and outlet is designed. The C-type channel cooling plate is numerically simulated in two coolant flow directions (Ifd and IIfd), using the computational fluid dynamics software STAR-CCM+, and compared to the conventional serpentine type (S-type) channel. Meanwhile, the effects of three structural parameters (channel diameter, spacing, and cooling plate thickness) on maximum temperature and temperature difference of the C-type cooling plate, and pressure drop are investigated. Based on this, the C-type channel is optimized by orthogonal test. The results show that the C-type with IIfd coolant flow direction has a better heat dissipation effect on the battery module than the C-type with Ifd and S-type under the same conditions, and the maximum temperature and temperature difference are respectively reduced by 0.2% and 17.8%, while the pressure drop is increased by 17.3%. In addition, increasing channel diameter can obtain good battery temperature distribution and smaller pressure drop, while the increase of cooling plate thickness and channel spacing has a greater effect on the battery temperature difference compared to the change of maximum temperature. Finally, the results of the orthogonal tests show that the cooling effect is best when the diameter of the cobweb-like channel cooling plate is 7 mm, the thickness of the cooling plate is 12 mm, and the channel spacing is 16 mm, and the maximum temperature and temperature difference are reduced by 0.7% and 6.8%, respectively, and the pressure drop is reduced by 37.6% compared to the initial cobweb-like channel scheme. This offers a fresh perspective on cooling plate channel design in liquid-cooled battery thermal management.
Global premature mortality by dust and pollution PM2.5 estimated from aerosol reanalysis of the modern-era retrospective analysis for research and applications, version 2
Authors: Yang Alexander , Tan Qian , Rajapakshe Chamara , Chin Mian , Yu Hongbin 
Published: September 2022

This study quantifies global premature deaths attributable to long-term exposure of ambient PM2.5, or PM2.5-attributable mortality, by dust and pollution sources. We used NASA’s Modern-Era Retrospective Analysis for Research and Applications, Version 2 (MERRA-2) aerosol reanalysis product for PM2.5 and the cause-specific relative risk (RR) from the integrated exposure-response (IER) model to estimate global PM2.5-attributable mortality for five causes of deaths, namely ischaemic heart disease (IHD), cerebrovascular disease (CEV) or stroke, lung cancer (LC), chronic obstructive pulmonary disease (COPD), and acute lower respiratory infection (ALRI). The estimated yearly global PM2.5-attributable mortality in 2019 amounts to 2.89 (1.38–4.48) millions, which is composed of 1.19 (0.73–1.84) million from IHD, 1.01 (0.35–1.55) million from CEV, 0.29 (0.11–0.48) million from COPD, 0.23 (0.14–0.33) million from ALRI, and 0.17 (0.04–0.28) million from LC (the numbers in parentheses represent the estimated mortality range due corresponding to RR spread at the 95% confidence interval). The mortality counts vary with geopolitical regions substantially, with the highest number of deaths occurring in Asia. China and India account for 40% and 23% of the global PM2.5-attributable deaths, respectively. In terms of sources of PM2.5, about 22% of the global all-cause PM2.5-attributable deaths are caused by desert dust. The largest dust attribution is 37% for ALRI. The relative contributions of dust and pollution sources vary with the causes of deaths and geographical regions. Enforcing air pollution regulations to transfer areas from PM2.5 nonattainment to PM2.5 attainment can have great health benefits. Being attainable with the United States air quality standard (AQS) of 15 μg/m3 globally would have avoided nearly 40% or 1.2 million premature deaths. The most recent update of PM2.5 guideline from 10 to 5 μg/m3 by the World Health Organization (WHO) would potentially save additional one million lives. Our study highlights the importance of distinguishing aerodynamic size from geometric size in accurately assessing the global health burden of PM2.5 and particularly for dust. A use of geometric size in diagnosing dust PM2.5 from the model simulation, a common approach in current health burden assessment, could overestimate the PM2.5 level in the dust belt by 40–170%, leading to an overestimate of global all-cause mortality by 1 million or 32%.
Risk model of hepatocellular carcinoma based on cuproptosis-related genes
Authors: Liu Zhiqiang , Qi Yong , Wang Haibo , Zhang Qikun , Wu Zhengsheng , Wu Wenyong 
Published: September 2022

Background: Owing to the heterogeneity displayed by hepatocellular carcinoma (HCC) and the complexity of tumor microenvironment (TME), it is noted that the long-term effectiveness of the cancer therapy poses a severe clinical challenge. Hence, it is essential to categorize and alter the treatment intervention decisions for these tumors.Materials and methods: “ConsensusClusterPlus” tool was used for developing a secure molecular classification system that was based on the cuproptosis-linked gene expression. Furthermore, all clinical properties, pathway characteristics, genomic changes, and immune characteristics of different cell types involved in the immune pathways were also assessed. Univariate Cox regression and the least absolute shrinkage and selection operator (Lasso) analyses were used for designing the prognostic risk model associated with cuproptosis.Results: Three cuproptosis-linked subtypes (clust1, clust2, and clust3) were detected. Out of these, Clust3 showed the worst prognosis, followed by clust2, while Clust1 showed the best prognosis. Three subtypes had significantly different enrichment in pathways related to Tricarboxylic Acid (TCA) cycle, cell cycle, and cell senescence (p &lt; 0.01). The clust3 subtype with poor prognosis had a low “ImmuneScore” and low immune cell infiltration, and the three subtypes had significant differences in the antigen processing and presentation pathway of the macrophages. Clust1 had a low TIDE score and was sensitive to immunotherapy. Then, according to the prognosis-related genes of cuproptosis, a prognosis risk model related to cuproptosis was constructed, containing seven genes (KIF2C, PTTG1, CENPM, CDC20, CYP2C9, SFN, and CFHR3). “High” group had a higher TIDE score compared to the TIDE score value shown by the “Low” group, which benefited less from immunotherapy, whereas the “High” group patients were more sensitive to the conventional drugs. Finally, the prognosis risk model related to cuproptosis was combined with clinical pathological characteristics to further improve the prognostic model and survival prediction.Conclusion: Three new molecular subgroups based on cuproptosis-linked genes were revealed, and a cuproptosis-related prognostic risk model comprising seven genes was established in this study, which could assist in predicting the prognosis and identifying the patients benefit from immunotherapy.
Case Report: Treatment for steroid-refractory immune-related myocarditis with tofacitinib
Authors: Xing Qian , Zhang Zhongwei , Zhu Biao , Lin Qionghua , Shen Lihua , Li Fangfang , Xia Zhili , Zhao Zhiyong 
Published: September 2022

IntroductionImmune therapy has ushered in a new era of tumor treatment, at the expense of immune-related adverse events, including rare but fatal adverse cardiovascular events, such as myocarditis. Steroids remain the cornerstone of therapy for immune-related myocarditis, with no clear consensus on additional immunosuppressive treatment for steroid-refractory cases yet.Case reportHere, we report a patient with stage IV nasopharyngeal carcinoma who developed immune-related myocarditis in the fourth course of therapy with immune checkpoint inhibitors. The patient presented with precordial discomfort with elevation of cardiac enzymes and interleukin-6, atypical electrocardiographic abnormalities, and reduced left ventricular ejection fraction. Coronary computed tomography angiography excluded the possibility of acute coronary syndrome. The therapy with tofacitinib targeting the Janus kinase-signal transducer and activator of transcription signal pathway was successfully conducted, since there was no significant improvement in troponin under high-dose steroid and intravenous immunoglobulin treatment. The patient recovered without major adverse cardiac events during hospitalization.DiscussionThe safety and efficacy of tofacitinib in a patient with steroid-refractory immune-related myocarditis were investigated, hoping to provide a basis for prospective therapeutic strategies. Tofacitinib led to remarkable remissions in primary autoimmune disease by blocking the inflammatory cascade, indicating its potential therapeutic use in immune-related adverse events.