bluuebunny/crossref_metadata_2025_split huggingface dataset:
Prediction of ADME/Tox properties, 2D,3D QSAR and molecular docking approach of 2,3‐disubstituted‐Quinazolin‐4(3H)‐ones using X‐ray crystal structure of Staphylococcus aureus (1T2W) Sortase A
Authors: Amrutkar Rakesh Devidas , Ranawat Mahendra Sing 
Published: March 2024

AbstractNew chemical entities of quinazolinone derivatives were used to design as antibacterial agents through selective inhibitors of X‐ray crystal structure of Staphylococcus aureus (1T2W) sortase A by the molecular docking using V‐Life Sciences MDS version 4.6, software. It is successfully reproduced the binding approach of the crystal structure of the Staphylococcus aureus antagonists. The docking results suggested that the modification in the series that gives better binding potential, hydrophobic Van der Waals, H‐bond and charge interactions are responsible for forming the stable compounds of the ligands with receptor. It has been observed that the ligands numbers 4k, 4l, and 4m possess a minimum docking score i.e. minimum binding energy in kilocalorie per mole i.e. these molecules have more affinity for active site of receptor. 2D and 3D QSAR analyses were carried out on quinazoline‐4‐one derivatives for their antimicrobial activities on S. aureus. The activity of the molecules was transformed into log 1/C. The statistically significant of 2DQSAR and 3D QSAR models are r2 = 0.8066 and q2 = 0.6789 and internal (q2 = 0.7157) and external (predictive r2 = 0.4634), respectively. This study revealed that the major contributing descriptors of 2D QSAR studies are DeltaEpsilonB and DeltaPsiA and 3D QSAR model proves the steric as well as electrostatic effects determine the binding affinity for the drug development. The results of the current computational studies are useful for further designing novel chemical entities of anti‐microbial agent.
Research on mechanical properties and fire retardancy of epoxy composites reinforced by fly ash of thermal power plant
Authors: Nguyen Tuan Anh , Nguyen Xuan Huy , Van Ngo Thuy 
Published: March 2024

AbstractFlame retardants (FRs) play an important role as additives which is applied in a wide range of products because they can inhibit ignition to delay the spread of fire. By adding fly ash (a waste of thermal power plants), we have developed an epoxy resin material with good flame retardant properties. Besides, using the fly ash can reduce the consumption of current flame retardants (organic halogen compounds) and thus meet the environmental safety of flame retardant epoxy resin. For this reason, studies on enhancing the flame retardancy of epoxy resin using fly ash as an eco‐friendly additive have paid more attention. Adding fly ash flame retardant additives to epoxy resin can improve the oxidation resistance of target materials. In this study, fly ash was modified with Ca(OH)2 to improve its flame retardant ability and compatibility with epoxy resin. The results show that the samples get higher flame retardant when using 30 wt.%, 40 wt.% and 50 wt.% fly ash. Flame retardant is assessed by the determination of the limiting oxygen index (LOI) and the burning rate test according to the UL94 method. The results show that at the mixing ratio of 40% fly ash, the LOI index is 24.4% and the burning rate according to the UL 94HB method is 19.56 mm/min. When increasing the fly ash content from 30 to 50 wt%, the flame retardant ability increases while the tensile strength, flexural strength and Izod impact strength decrease. For the compressive strength, it increases and maintains at a specified level. The results of this study suggest that fly ash would be a capable candidate for petroleum‐based flame retardant additives.
Chemo‐trapping method for determination of volatile arsenic from paddy soil
Authors: Long Le Thanh , Mai Le Thi Huynh , Nhi Dang My , Van Dong Nguyen , Phat Nguyen Huu 
Published: March 2024

AbstractThe objective of this study was to develop a technique for collecting and analyzing volatile arsenic species including arsine (AsH3), methyl arsine (CH3AsH2), dimethyl arsine (CH3)2AsH, and trimethyl arsine (CH3)3As emitted from paddy soil. The four volatile arsenic species were captured on AgNO3‐impregnated sand then eluted and quantified. The AgNO3‐impregnated sand was synthesized by crystallizing AgNO3 on 0.5‐1 mm id. sandy particles at 70 oC. The volatile arsenic species were generated by hydride a mixture containing sodium arsenous (NaAsO2), disodium methyl arsenate ((CH3AsO(ONa)2), sodium cacodylate ((CH3)2AsO(ONa)), and trimethyl arsine oxide ((CH3)3AsO) using NaBH4. The formed volatile arsenic species were purged with an Ar stream then retained on a trap packed with the AgNO3‐impregnated sand followed by elution with 2 mL of 2.5% nitric acid and 0.5 mL of 30% H2O2 at 70oC prior to total analysis by ICPMS and speciation analysis by ion exchange chromatography ‐ ICPMS. The total analysis of arsenic revealed that AgNO3‐impregnated sand can efficiently retain the four volatile arsenic with 91‐102% recovery within a range of 20‐2000 ngAs as total amounts. The detection limit for total arsenic species through the trap was 6.5 ngAs. For a trap packed with 300 mg of AgNO3‐impregnated sand, the capture capacity was greater than 2000 ngAs. The speciation of arsenic eluted from the trap was performed by separation on a Hamilton PRP‐X100 anion‐exchange column with gradient elution using 100 mM (NH4)2CO3 mobile phase followed by ICPMS detection. A pot experiment was conducted to evaluate the efficiency of the purge and trapping method for naturally formed volatile arsenic species emitted from flooded paddy soil. Preliminary results showed that methyl arsenic, trimethyl arsenic and arsine were emitted from the studied paddy soil in which arsine contributes 90% of arsenic emission. This method is showing promise to be applied for the emission of volatile arsenic analysis from paddy soil as well as other solid types of samples.
Studying the use of thermomechanical treated sugarcane bagasse as partial replacement of quartz and feldspar in ceramic tiles production
Authors: Phuong Nguyen Thi Thu , Huong Pham Thi Mai , Hai Tran Quang , Van Hoan Nguyen , Thoa Nguyen Thi , Ha Nguyen Manh , Ha Dao Thu , Thuan Tran Dang 
Published: March 2024

AbstractSugarcane bagasse ash (SCBA) is an industrial waste that consists of silicon oxides, calcium, aluminum, iron, magnesium, and alkali metal oxides. The composition and structure of thermomechanical treated SCBA was analyzed by X‐ray fluorescence (XRF), Scanning Electron Microscopy (SEM) and X‐Ray diffraction (XRD). Thermomechanical treated SCBA was mixed with clay, quartz and feldspar at different compositions according to an appropriate mixing ratio and using this mixture for the production of dry pressed ceramic tiles. The physic mechanical properties (surface quality, water absorption, modulus of rupture, linear thermal expansion and frost resistance) of the ceramic tiles were test according to ISO 13006:2018 and ISO 10545 standards. The results demonstrated that test ceramic have characteristics adequate for its use as ceramic tiles classified as BIII.
Green approach to semisynthesis of apigenin from naringin isolated from very immature pomelo peels
Authors: Hung Nguyen Khanh , Thanh Nguyen Tuan , Luyen Nguyen Thi Thuy , Du Nguyen Huy 
Published: March 2024

AbstractThe flavanone glycoside naringin, which is abundant in the very immature pomelo peel cultivated in Vietnam, has been demonstrated to have potential use in semisynthesis into other flavonoid compounds, especially apigenin, which exhibits several biological properties and has a greater commercial value. In this study, we carried out an oxidation reaction on flavanone backbone to semisynthesize apigenin with I2 catalyst in some environmentally friendly solvents such as a replacement for the reaction in the pyridine solvent, which is thought to be a non‐green solvent. These solvents which were employed in this investigation included water, DMSO, ethyl acetate, ethanol, ethylene glycol, and vegetable oil. The degree of conversion and the purity of the isolated product were evaluated using the RP‐HPLC‐DAD method, the yield was calculated according to the mass of the obtained crystals, and the synthetic compounds were confirmed by NMR spectra. The results showed that the solvents of DMSO, DMSO:H2O gave the total yield of 93% and the purity of apigenin greater than 95% as compared to 74% and 93%, respectively, with the reaction in pyridine. Our findings revealed that using 10% mol of I2 catalyst was more cost‐effective than conducting the reaction in pyridine, which required an equivalency of substrate and catalyst of 1:1. The solubility of naringin in the solvent combination should be taken into account, though, since this might result in a low yield and influence the degree of conversion.
A new sesquiterpene and lignans from the roots of Kadsura induta
Authors: Hien Truong Thi Thu , Trang Do Thi , Thao Tran Thi Phuong , Minh Ho Ba Ngoc , Hung Nguyen Ba , Thang Hoang Dac , Tram Le Huyen , Tai Bui Huu , Ha Tran Thi Thu , Van Kiem Phan 
Published: March 2024

AbstractOne new sesquiterpene, (4S,7R,10S)‐2‐oxo‐4,10,11‐trihydroxyguaia‐1(5)‐ene (1), and five lignans, kadsuralignan J (2), isovaleroylbinankadsurin A (3), schizandrin O (4), futokakadsurin C (5), and arisantetralone (6) were isolated from the roots of Kadsura induta. Their chemical structures were revealed by MS, 1D and 2D NMR spectra in comparison with the reported data. The absolute configuration of compound 1 was determined by calculation of its theoretical ECD spectra and compared with the experimental results.
Authoritarian Party Consolidation
Authors: Collord Michaela 
Published: March 2024

Abstract
This chapter sets out how authoritarian leaders’ strategic decision-making during an early period of regime consolidation, identified as a critical juncture, influences what ‘type’ of ruling party is likely to emerge. Where leaders pursue more direct state and party control over wealth accumulation and where they simultaneously invest in party-building, then the ruling party is more likely to approximate a centrally disciplined ‘institutionalized coalition’. Conversely, where leaders allow for a class of private accumulators to expand and where they forego serious party-building efforts, then the ruling party is more likely to approximate an internally fractious and institutionally weak ‘bargained coalition’. Given this theoretical focus, the empirical analysis centres on the initial period when TANU first consolidated power in Tanzania, forming an ‘institutionalized coalition’, and when the NRM took power in Uganda, forming a ‘bargained coalition’. It also incorporates details from Kenya and Rwanda to offer additional causal leverage. For each case, it first traces the decision-making process that resulted in leaders choosing one strategy of ‘politicized accumulation’ over another and then does the same for leaders’ choice of party-building strategy.
What matters most to people with metastatic uveal melanoma? A qualitative study to inform future measurement of health-related quality of life
Authors: Ng Carrie-Anne , Luckett Tim , Mulhern Brendan , Kee Damien , Lai-Kwon Julia , Joshua Anthony M. 
Published: March 2024

Background
Metastatic uveal melanoma (mUM) is a rare cancer with poor prognosis, but novel treatments are emerging. Currently, there are no mUM-specific health-related quality of life (HRQL) questionnaires available for clinical research. We aimed to explore how mUM and its treatment affect HRQL and assess the content validity of existing questionnaires.

Methods
Participants were patients with mUM and healthcare professionals involved in their care. Qualitative data were collected using semi-structured interviews and focus groups. Data collection and analysis used an integrative approach involving inductive questions/coding to elicit new concepts and deductive questions/coding based on domains of existing HRQL questionnaires. Initial interviews/focus groups focussed on HRQL questionnaires designed for patients with uveal melanoma or liver metastases. As new concepts were elicited, domains and items from other questionnaires were subsequently added.

Results
Seventeen patients and 16 clinicians participated. HRQL concerns assessed by uveal melanoma-specific questionnaires were largely resolved by the time of metastasis. The Functional Assessment of Cancer Therapy - Immunotherapy Module (FACT-ICM) adequately captured most immunotherapy-related side effects during initial treatment cycles. However, most patients emphasised emotional impacts over physical ones, focussing on the existential threat posed by disease amidst uncertainty about treatment accessibility and effectiveness. Patients were also concerned with treatment burden, including time commitment, travel, need for hospitalisation, and expenses. The relative importance of HRQL issues varied over time and across treatment modalities, with no single questionnaire being sufficient.

Conclusion
Pending further development and psychometric testing, clinical researchers may need to take a modular approach to measuring the HRQL impacts of mUM.
Data from Test Performance of Immunologic Fecal Occult Blood Testing and Sigmoidoscopy Compared with Primary Colonoscopy Screening for Colorectal Advanced Adenomas
Authors: Khalid-de Bakker Carolina A.J. , Jonkers Daisy M.A.E. , Sanduleanu Silvia , de Bruïne Adriaan P. , Meijer Gerrit A. , Janssen Jan B.M.J. , van Engeland Manon , Stockbrügger Reinhold W. , Masclee Ad A.M. 
Published: March 2024

<div>Abstract<p>Given the current increase in colorectal cancer screening, information on performance of screening tests is needed, especially in groups with a presumed lower test performance. We compared test performance of immunologic fecal occult blood testing (FIT) and pseudosigmoidoscopy with colonoscopy for detection of advanced adenomas in an average risk screening population. In addition, we explored the influence of gender, age, and location on test performance. FIT was collected prior to colonoscopy with a 50 ng/mL cutoff point. FIT results and complete colonoscopy findings were available from 329 subjects (mean age: 54.6 ± 3.7 years, 58.4% women). Advanced adenomas were detected in 38 (11.6%) of 329 subjects. Sensitivity for advanced adenomas of FIT and sigmoidoscopy were 15.8% (95% CI: 6.0–31.3) and 73.7% (95% CI: 56.9–86.6), respectively. No sensitivity improvement was obtained using the combination of sigmoidoscopy and FIT. Mean fecal hemoglobin in FIT positives was significantly lower for participants with only proximal adenomas versus those with distal ones (<i>P</i> = 0.008), for women versus men (<i>P</i> = 0.023), and for younger (<55 years) versus older (≥55 years) subjects (<i>P</i> = 0.029). Sensitivities of FIT were 0.0% (95% CI: 0.0–30.9) in subjects with only proximal versus 21.4% (95% CI: 8.3–41.0) in those with distal nonadvanced adenomas; 5.3% (95% CI: 0.0–26.0) in women versus 26.3% (95% CI: 9.2–51.2) in men; 9.5% (95% CI: 1.2–30.4) in younger versus 23.5% (95% CI: 6.8–49.9) in older subjects. Sigmoidoscopy had a significantly higher sensitivity for advanced adenomas than FIT. A single FIT showed very low sensitivity, especially in subjects with only proximal nonadvanced adenomas, in women, and in younger subjects. This points to the existence of “low” FIT performance in subgroups and the need for more tailored screening strategies. <i>Cancer Prev Res; 4(10); 1563–71. ©2011 AACR</i>.</p></div>
CREDO: a friendly Customizable, REproducible, DOcker file generator for bioinformatics applications
Authors: Alessandri Simone , Ratto Maria L. , Rabellino Sergio , Piacenti Gabriele , Contaldo Sandro Gepiro , Pernice Simone , Beccuti Marco , Calogero Raffaele A. , Alessandri Luca 
Published: March 2024

Abstract
Background
The analysis of large and complex biological datasets in bioinformatics poses a significant challenge to achieving reproducible research outcomes due to inconsistencies and the lack of standardization in the analysis process. These issues can lead to discrepancies in results, undermining the credibility and impact of bioinformatics research and creating mistrust in the scientific process. To address these challenges, open science practices such as sharing data, code, and methods have been encouraged.

Results
CREDO, a Customizable, REproducible, DOcker file generator for bioinformatics applications, has been developed as a tool to moderate reproducibility issues by building and distributing docker containers with embedded bioinformatics tools. CREDO simplifies the process of generating Docker images, facilitating reproducibility and efficient research in bioinformatics. The crucial step in generating a Docker image is creating the Dockerfile, which requires incorporating heterogeneous packages and environments such as Bioconductor and Conda. CREDO stores all required package information and dependencies in a Github-compatible format to enhance Docker image reproducibility, allowing easy image creation from scratch. The user-friendly GUI and CREDO's ability to generate modular Docker images make it an ideal tool for life scientists to efficiently create Docker images. Overall, CREDO is a valuable tool for addressing reproducibility issues in bioinformatics research and promoting open science practices.
Nonintubated spontaneous ventilation versus intubated mechanical ventilation anesthesia for video-assisted thoracic surgery in terms of perioperative complications and practitioners’ workload assessments: a pilot randomized control study
Authors: Kong Xian-gang , Wang Kun , Wei Yu-tao , Sun Bo , Gao Guo-dong , Song Cheng-wei , Li Cheng-wen 
Published: March 2024

Abstract
Background
The use of nonintubated video-assisted thoracoscopic surgery (NI-VATS) has been increasingly reported to yield favourable outcomes. However, this technology has not been routinely used because its advantages and safety have not been fully confirmed. The aim of this study was to assess the safety and feasibility of nonintubated spontaneous ventilation (NI-SV) anesthesia compared to intubated mechanical ventilation (I-MV) anesthesia in VATS by evaluating of perioperative complications and practitioners’ workloads.

Methods
Patients who underwent uniportal VATS were randomly assigned at a 1:1 ratio to receive NI-SV or I-MV anesthesia. The primary outcome was the occurrence of intraoperative airway intervention events, including transient MV, conversion to intubation and repositioning of the double-lumen tube. The secondary outcomes included perioperative complications and modified National Aeronautics and Space Administration Task Load Index (NASA-TLX) scores from anesthesiologists and surgeons.

Results
Thirty-five patients in each group were enrolled in the intention-to-treat analysis. The incidence of intraoperative airway intervention events was greater in the NI-SV group than in the I-MV group (12 [34.3%] vs. 3 [8.6%]; OR = 0.180; 95% CI = 0.045–0.710; p = 0.009). No significant difference was found in the postoperative pulmonary complications between the groups (p > 0.05). The median of the anesthesiologists’ overall NASA-TLX score was 37.5 (29–52) when administering the NI-SV, which was greater than the 25 (19-34.5) when the I-MV was administered (p < 0.001). The surgeons’ overall NASA-TLX score was comparable between the two ventilation strategies (28 [21-38.5] vs. 27 [20.5–38.5], p = 0.814).

Conclusion
The NI-SV anesthesia was feasible for VATS in the selected patients, with a greater incidence of intraoperative airway intervention events than I-MV anesthesia, and with more surgical effort required by anesthesiologists.

Trial registration
Chinese Clinical Trial Registry, ChiCTR2200055427. https://www.chictr.org.cn/showproj.html?proj=147872 was registered on January 09, 2022.
A multicenter high-quality data registry for advanced proton therapy approaches: the POWER registry
Authors: Alterio Daniela , Vincini Maria Giulia , Volpe Stefania , Bergamaschi Luca , Zaffaroni Mattia , Gandini Sara , Peruzzotti Giulia , Cattani Federica , Garibaldi Cristina , Jereczek-Fossa Barbara Alicja , Orecchia Roberto 
Published: March 2024

Abstract
Background
Paucity and low evidence-level data on proton therapy (PT) represent one of the main issues for the establishment of solid indications in the PT setting. Aim of the present registry, the POWER registry, is to provide a tool for systematic, prospective, harmonized, and multidimensional high-quality data collection to promote knowledge in the field of PT with a particular focus on the use of hypofractionation.

Methods
All patients with any type of oncologic disease (benign and malignant disease) eligible for PT at the European Institute of Oncology (IEO), Milan, Italy, will be included in the present registry. Three levels of data collection will be implemented: Level (1) clinical research (patients outcome and toxicity, quality of life, and cost/effectiveness analysis); Level (2) radiological and radiobiological research (radiomic and dosiomic analysis, as well as biological modeling); Level (3) biological and translational research (biological biomarkers and genomic data analysis). Endpoints and outcome measures of hypofractionation schedules will be evaluated in terms of either Treatment Efficacy (tumor response rate, time to progression/percentages of survivors/median survival, clinical, biological, and radiological biomarkers changes, identified as surrogate endpoints of cancer survival/response to treatment) and Toxicity. The study protocol has been approved by the IEO Ethical Committee (IEO 1885). Other than patients treated at IEO, additional PT facilities (equipped with Proteus®ONE or Proteus®PLUS technologies by IBA, Ion Beam Applications, Louvain-la-Neuve, Belgium) are planned to join the registry data collection. Moreover, the registry will be also fully integrated into international PT data collection networks.