bluuebunny/crossref_metadata_2025_split huggingface dataset:
Organocatalytic [4+2] Benzannulation Between 1,4‐Dithiane‐Based Enal and Nitroolefins to Access 2‐Nitrobiaryls
Authors: Shah Imtiyaz Ahmad , Nagare Yadav Kacharu , Rangan Krishnan , Iype Eldhose , Sharma Ruchika , Kant Rajni , Kumar Indresh 
Published: January 2025

AbstractA simple method for constructing unsymmetrical 2‐nitrobiaryls has been developed between substituted 1,4‐dithiine‐2‐carbaldehyde and nitroolefins under metal‐free conditions. To gain the advantage of the HOMO‐raising effect of temporary substitutions on in situ generated dienamine intermediate, the present protocol established [4+2] benzannulation of 1,4‐dithiane‐tethered enals with nitroolefin. Further, easy unmasking of 1,4‐dithiine units results in a benzannulation product like that of unsubstituted enals, which are difficult to access. Several 2‐nitrobiaryls have been accessed with moderate to good yields and with promising synthetic applications.
A New Fluorescence Probe for the Quantification of Acetylcysteine and Carbocisteine in Bulk and Spiked Urine: Greenness Appraisal by Exploiting Different GAC‐Metric Strategies
Authors: Elbardisy Hadil M. , Belal Tarek S. , El‐Tahawy Mohsen M. T. , Talaat Wael , Keshk Reda M. 
Published: January 2025

ABSTRACTHerein, a novel spectrofluorometric sensor is proposed for the sensitive analysis of two nonfluorescent mucolytic drugs, namely, acetylcysteine (ACT) and carbocisteine (CST), utilizing the newly synthesized 2‐[(2‐hydroxyethyl)‐(2,8,10‐trimethylpyrido[2′,3′:3,4]pyrazolo[1,5‐a]pyrimidin‐4‐yl)‐amino]‐ethanol as a fluorescence probe (Flu. Probe). This fluorophore exhibits fluorescence emission at 445 nm upon excitation at 275 nm. The addition of increasing concentrations of each drug resulted in quantitative quenching of the Flu. Probe's fluorescence. Investigation into the quenching mechanism revealed that static quenching is the primary contributing factor for both drugs. The spectroscopic characteristics of the Flu. Probe in the presence of ACT and CST were analyzed using DFT and TD‐B3LYP calculations, revealing typical π → π* transitions, attributed to stable hydrogen‐bonding structures. The developed method was validated in accordance with ICH Q2(R1) guidelines. Linear responses for ACT and CST were observed over concentration ranges 0.125–2.25 and 0.125–3.0 μg/mL, respectively, with detection limits (LODs) 31.97 and 37.14 ng/mL. The proposed spectrofluorometric platform was successfully applied to the analysis of ACT and CST in pharmaceutical dosage forms and spiked urine, within concentration ranges 0.25–2.25 and 0.25–2.50 μg/mL and LODs = 80.21 and 71.48 ng/mL, respectively. Finally, the greenness of the proposed protocol was evaluated employing GAPI, hexagon, and AGREE approaches.
Sustainability‐Oriented Leadership and Business Strategy: Examining the Roles of Procedural Environmental Justice and Job Embeddedness
Authors: Iqbal Qaisar , Piwowar‐Sulej Katarzyna , Agarwal Reeti , Yaqub Muhammad Zafar 
Published: January 2025

ABSTRACTOrganizations are progressively focusing on their sustained growth by designing and implementing environmentally friendly policies. However, their environmental performance depends on their employees' proenvironmental behavior and the firm's sustainability policies. Previous research has provided evidence that environmentally specific servant leadership, transformational leadership, ethical leadership, spiritual leadership, and charismatic (value‐based) leadership enhance employee organizational citizenship behavior toward the environment (OCBE). However, limited research examines the role of sustainability‐oriented leadership (SOL) in maturing employees' OCBE. This research examines the SOL–employee OCBE linkage mediated through mechanisms like perceived environmental justice and affective commitment to one's supervisor under varying permutations of employee job embeddedness (EJE). More specifically, this paper examines SOL's direct, indirect, and moderated effects on OCBE through perceived environmental justice and employee commitment toward the leader under disparate EJE levels. The empirical findings confirm a direct impact of SOL on employees' OCBE. It was also evident that SOL significantly and indirectly influences employees' OCBE through procedural environmental justice under disparate levels of job embeddedness. The paper advances academic and managerial understanding on OCBE proliferate in organization. Besides enriching literature, the study's findings provide valuable insights to organizations seeking to enhance OCBE through fostering SOL, PEJ, and EJE.
Assessment of two‐phase slug frequency correlations in horizontal pipes under different operational conditions
Authors: Mohmmed Abdalellah O. , Al‐Kayiem Hussain H. , Abdul‐Majeed Ghassan , Al‐Sarkhi Abdelsalam 
Published: January 2025

AbstractAccurate prediction of the slug frequency in horizontal pipe flow is essential for appropriate design and operation in various industrial processes. This study provides a comprehensive review of existing empirical correlations for slug frequency in horizontal pipes, highlighting their limitations and applicability. A total of 36 correlations were examined, and 1083 data points were collected from experiments using pipes with inner diameters ranging from 3.7 to 150 mm. The correlations were categorized based on pipe diameter and gas–liquid working fluids. The correlations based on the Froude number had the best performance for superficial liquid velocities within the range of vSL = 0.502–1.505 m/s, with a maximum mean relative difference (MRD) of ±30% and a mean absolute relative difference (MARD) of 40% for superficial gas velocities vSG greater than 1 m/s. The Strouhal number produced the most effective correlations for most of the datasets examined in slug frequency testing. In contrast, the air–oil slug frequency correlations were unable to accurately predict the air‐water experimental data, except for that of Al‐Safran (2016), which was limited to small‐diameter pipes. 909 data points were used to evaluate slug frequency for high viscous fluids; the results showed that the correlation of Baba et al. (2017) provided the best prediction performance, with a maximum MRD of 30%.
Research on the adsorption capacity and mechanism of carbon dioxide by ion exchange resin loaded with metal–organic cages
Authors: Wang Huaheng , Liu Xinmin , Zhang Qingrui , Guo Qingjie 
Published: January 2025

AbstractMetal–organic cages (MOCs), a novel type of porous material, have shown great potential in the adsorption and separation of CO2 gas. Zirconium‐based metal–organic cages (Zr‐MOCs) have garnered special attention because of their outstanding stability and high solubility. Nevertheless, due to its powdery nature and the tendency for easy aggregation, its application in the industrial field is limited. Here, drawing inspiration from water treatment, the inexpensive and stable ionic exchange resin D001 was employed as the supporting material for loading Zr‐MOCs, and D001‐Zr‐MOC was prepared. The adsorption capacity of D001‐Zr‐MOC for CO2 from the mixed gas (15% CO2/85% N2) under diverse loads of Zr‐MOCs, various temperatures, and different gas flow rates was investigated, and its cyclic adsorption performance for CO2 was determined. The adsorption mechanism of CO2 on D001‐Zr‐MOC was probed by means of adsorption energy, adsorption isotherm, adsorption heat, and diffusion coefficient. The results showed that the maximum CO2 adsorption capacity of D001‐Zr‐MOC was 3.96 mmol/g. The adsorption capacity decreased by merely 4.62% after 10 adsorption/desorption cycles. The adsorption energy and adsorption heat of D001‐Zr‐MOC for CO2 molecules are relatively high, which indicates that D001‐Zr‐MOC has good adsorption capacity and selectivity for CO2 molecules. The adsorption of CO2 is regarded as a typical Langmuir monolayer adsorption, and it is verified that a chemical reaction occurred between CO2 and the adsorbent. CO2 possesses a higher diffusion coefficient, and the excellent cyclic adsorption capacity of D001‐Zr‐MOC is verified.
Protonation effects in protein‐ligand complexes ‐ a case study of endothiapepsin and pepstatin A with computational and experimental methods
Authors: Czodrowski Paul , Vatheuer Helge , Palomino-Hernandez Oscar , Müller Janis , Galonska Phillip , Glinca Serghei 
Published: January 2025

Protonation states serve as an essential molecular recognition motif for biological processes. Their correct consideration is key to successful drug design campaigns, since chemoinformatic tools usually deal with default protonation states of ligands and proteins and miss atypical protonation states. The protonation pattern for the Endothiapepsin/PepstatinA (EP/pepA) complex is investigated using different dry lab and wet lab techniques. ITC experiments revealed an uptake of more than one mole of protons upon pepA binding to EP. Since these experiments were performed at physiological conditions (and not at pH=4 at which a large variety of crystal structures is available), a novel crystal structure at pH=7.6 was determined. This crystal structure showed that only modest structural changes occur upon increasing the pH value. This lead to computational studies (Poisson Boltzmann calculations and constant pH MD simulations) to reveal the exact location of the protonation event. Both computational studies could reveal a significant pKa shift resulting in non‐default protonation state and that the catalytic dyad is responsible for the uptake of protons. This study shows that assessing protonation states for two separate systems (protein and ligand) might result in the incorrect assignment of protonation states and hence incorrect calculation of binding energy.
Comparison of the Efficacy and Safety of PD‐1/PD‐L1 Inhibitors in the Treatment of Small Cell Lung Cancer
Authors: Zhang Qichen , Han Xiaojuan , Liu Jiayi , Qiao Hui 
Published: January 2025

ABSTRACTObjectiveThis study aims to evaluate the efficacy and safety of PD‐1/PD‐L1 inhibitors in treating small‐cell lung cancer (SCLC) and determine the role of PD‐1 monoclonal antibodies in improving patient outcomes.MethodsA retrospective analysis was performed on 37 SCLC patients who received PD‐1 or PD‐L1 inhibitors along with chemotherapy at the First Hospital of Lanzhou University between June 2018 and June 2023. Treatment effectiveness was measured by overall response rate (ORR), disease control rate (DCR), overall survival (OS), and progression‐free survival (PFS), utilizing chi‐square and T‐tests, along with Kaplan–Meier and log‐rank analyses.ResultsIn the PD‐L1 group, 16 patients achieved partial or complete response, versus 12 in the PD‐1 group, though the difference in the ORR was not statistically significant (50.0% vs. 36.8%, p = 0.308). Median survival times were 21.0 months for PD‐L1 and 17.0 months for PD‐1, with no statistically meaningful difference (p = 0.180). Adverse effects were comparable between the groups in terms of thyroid function (p = 0.898), but bone marrow suppression and gastrointestinal reactions were significantly less severe in the PD‐L1 group (p = 0.047 and p = 0.002).ConclusionImmunotherapy combined with chemotherapy offers significant benefits for advanced SCLC patients, irrespective of the type of inhibitor used. Despite the higher incidence of adverse reactions with PD‐1 inhibitors, they remain a viable option, particularly when PD‐L1 inhibitors are not available, due to their manageable safety profile and effective response.
Assessment of Treatment Outcomes and Associated Factors Among Pediatric Patients With Burkitt Lymphoma at Kenyatta National Hospital
Authors: Toor Divya Kumari , Degu Amsalu , Karimi Peter N. 
Published: January 2025

ABSTRACTBackgroundIn developing countries, the treatment outcomes of Burkitt lymphoma are poor due to the poorly equipped healthcare systems. In addition, there is limited comprehensive data within the African continent, including Kenya, about the outcomes of treatment for this cancer.AimsTo assess treatment outcomes and variables associated with an increased risk of death from disease progression or treatment‐related toxicities among Burkitt lymphoma pediatric patients at the Kenyatta National Hospital (KNH).Methods and ResultsA retrospective one‐arm cohort study was conducted to examine the treatment outcomes of pediatric patients with Burkitt lymphoma. All eligible Burkitt lymphoma pediatric patients treated between January 1, 2016 and December 31, 2022 were included. The patients were retrospectively monitored from the initial cancer diagnosis until either death or the last follow‐up appointment visit in the facility. Data analysis of factors associated with treatment and disease progression‐related death was carried out using the SPSS version 29.0 software. Kaplan–Meier survival and Cox regression analyses were employed to determine the survival time and predictors of mortality, respectively. The median age of the patients at diagnosis was 6 years (range: 3–13 years). The majority of patients were diagnosed with Stage IV disease accounting for 46.7% of all patients. Of the 75 patients studied, 24% (18) of them were died. The 5‐year overall survival rate was 70%, and most patients had stable disease during the follow‐up period. Patients with Stage IV disease who were treated with full‐fuse chemotherapy were 19.2 (AHR = 19.2, 95% CI = 5.2–48.5, p < 0.001) and 7.4 times (AHR = 7.4, 95% CI = 2.2–19.9, p = 0.003) more hazard of dying as compared to patients without metastasis and received a combination of radiation and reduced‐dose chemotherapy, respectively. However, the age, gender, stage of cancer, histological type of cancer, and co‐morbidity were not significant predictors of survival. Because of the retrospective nature of the study design, the data accuracy relied on the proper documentation of medical records in the study setting.ConclusionThe 5‐year overall survival rate among pediatric burkitt's lymphoma patients was above average as compared to other African countries. Most patients had reduced tumor size and stable disease during the follow‐up period. Metastases and full‐fuse chemotherapy were significant predictors of mortality.
Prolonged Remission in Metastatic Ano‐Rectal Malignant Melanoma With Single Agent Temozolomide
Authors: Swamy Anusha Mruthyunjaya , Sundriyal Deepak , Kapoor Mayank , Khanna Mridul , Phulware Ravi Hari , Jandrasupalli Kranthi Kumar , Shriwastav Ujjawal , Sehrawat Amit 
Published: January 2025

ABSTRACTIntroductionWith the use of immune checkpoint inhibitors (ICIs) and targeted therapies, the clinical outcomes of metastatic melanoma have drastically improved. The current scenario has reduced the use of chemotherapy as a first‐line treatment. We report an interesting case of a patient with stage IV ano‐rectal canal malignant melanoma with an exceptional response to single‐agent temozolomide.Case ReportWe diagnosed a 55‐year‐old female with stage IV anorectal melanoma, BRAF V600 mutation negative. Owing to her poor performance status (PS) and non‐affordability of immunotherapy, after informed decision‐making, she was started on single agent, temozolomide. She achieved a complete metabolic response and sustained it for 3 years and continues to do so with the first‐line single‐agent temozolomide.ConclusionIn a resource‐limited setting, where access to ICIs and targeted therapies is not feasible, and in patients who fail to tolerate these therapies, oral chemotherapy continues to remain effective and is worth trying in patients with poor PS.
Unveiling Intramolecular [3+2] Cycloaddition Reactions Leading to Functionalized Heterocycles in the Light of Molecular Electron Density Theory
Authors: Mondal Bhaskar , Domingo Luis R , Mohammad‐Salim Haydar A. , Acharjee Nivedita 
Published: January 2025

AbstractThe relative reactivity and cis/trans selectivity of the intramolecular [3+2] cycloaddition (IM32CA) reactions of nitrile oxide (NO), azide (AZ), nitrile sulfide (NS) and nitrile ylide (NY), leading to functionalized heterocycles are studied within the Molecular Electron Density Theory. The kinetically controlled IM32CA reactions are predicted to be cis stereospecific, while the reaction feasibility follows the order NY>NS>NO>AZ with the respective activation Gibbs free energies of 13.7, 17.8, 21.1 and 27.3 kcal ⋅ mol−1 in benzene at 353 K. The decreased activation energy of NY could be correlated with its carbenoid character, relative to the zwitterionic one predicted for the other three species. The AZ reaction showed relatively higher activation parameter, and accordingly higher than that of the NO one, in conformity with the experimental outcomes. Topological analysis of the electronic structure of the transition state structure shows that the formation of the new single bonds has not yet started on any of them according to a non‐concerted mechanism. Analysis of the kinetic parameters of the intermolecular [3+2] cycloaddition reactions of NOs and AZs shows that the low activation entropies associated with the intramolecular processes are the factor responsible for the feasibility of these non‐polar zw‐type IM32CA reactions.
Navigating the Challenges of Cyclosporine as an Alternative to Rifampicin as an OATP1B Index Inhibitor
Authors: Varma Manthena V. S. , Vourvahis Manoli 
Published: January 2025

Rifampicin is a widely employed index inhibitor to assess the impact of organic anion transporting polypeptide 1B (OATP1B) inhibition on investigational drugs. The observation of nitrosamines in certain drug products, including rifampicin, has impacted the conduct of clinical drug–drug interaction (DDI) studies with rifampicin drug products. Cyclosporine is a recommended alternative to assess in vivo OATP1B activity; however, challenges exist in its use due to pharmacokinetic (PK) variability and non‐selective inhibition of other drug disposition mechanisms.
Glycerol‐Derived Water‐Lean Amines for Post‐Combustion CO2 Capture: The Improvement in Capacity and Viscosity
Authors: Liu An‐Hua , Zheng Yu‐Jie , Ren Bai‐Hao , Bi Lin‐Zhu , Zhang Ling , Nuermuhamaiti Ayixuwake , Lu Xiao‐Bing 
Published: January 2025

AbstractWater‐lean absorbents are regarded as a new generation of post‐combustion CO2 capture technology that could significantly relieve those drawbacks posed by traditional aqueous alkanolamines. However, the exponential increase in viscosity during CO2 absorption remains an urgent issue that needs to be resolved before their practical deployment. In this work, novel water‐lean amines based on biomass glycerol have been devised as single‐component CO2 absorbents with low viscosity (79~110 cP at 25
, 29~39 cP at 40
) under high capacity (12~18 wt % at 25
, 10~17 wt % at 40
). The captured CO2 could be smoothly released by thermal desorption. Results from preliminary stability test and 10 absorption‐desorption cycles showed that such non‐aqueous absorbents had significant structural toughness as well as reusability. Spectroscopic measurements including 13C NMR and in situ FTIR were performed to gain mechanistic insights by monitoring the entire CO2 absorption and desorption process, while DSC, VLE and DFT calculations provided rational interpretation for reaction kinetics and thermodynamics. The synergistic promotion of glycerol ether group on both CO2 chemical and physical absorption was also verified under high pressure conditions.
Cosmeceuticals and Other Techniques to Reduce Bruising From Surgical and Cosmetic Procedures
Authors: Yousefian Faraz , Van Alfen Braden , Yadlapati Sujitha , Goldberg David J. , Gold Michael 
Published: January 2025

ABSTRACTBackgroundBruising is the most common adverse event experienced after cosmetic procedures, dermatologic surgeries, and other surgeries. Bruising can cause significant distress to a patient and may be the reason for unnecessary additional office visits.AIMThis review aims to outline the therapeutic remedies and prevention methods to decrease bruising after cosmetic procedures and other surgeries as described in the literature. A thorough in‐depth understanding of the treatment of bruising can help improve the patient experience.MethodsA literature search was conducted on PubMed reviewing remedies for bruising postsurgical and cosmetic procedures in the dermatological field.ResultsA broad variety of remedies for reducing and alleviating bruising after a procedure exist. These treatments include cold compression, ReFORM and RePAIR, various lasers, herbal supplements including Arnica Montana, inhance postinjection serum, vitamin K, peroxide, and tranexamic acid. Results are varied but do show there are treatment options to alleviate bruising.ConclusionsPhysicians performing dermatologic procedures, cosmetic injections, or other surgeries should be aware of the causes and supported remedies for bruising. By understanding the many options out there to decrease bruising, providers can help alleviate the distress that it often causes patients.
Rhodium‐Catalyzed Enantioselective 1,4‐Addition of Arylboronic Acids to 2,3‐Dihydro‐4‐pyridones Using 4,8‐Substituted Bicyclo[3.3.1]nona‐2,6‐dienes as Ligands
Authors: Stončius Sigitas , Sadzevičienė Rita , Labanauskas Linas 
Published: January 2025

AbstractC2‐symmetric 4,8‐substituted bicyclo[3.3.1]nona‐2,6‐dienes are efficient bidentate steering ligands for the rhodium‐catalyzed asymmetric conjugate addition of arylboronic acids to N‐Cbz‐2,3‐dihydro‐4‐pyridone. The arylation reactions proceed under mild conditions to provide corresponding 2‐aryl‐4‐piperidones in high yields along with excellent enantioselectivities (up to 99.8:0.2 er).
Development of a Core Outcome Set of Domains to Evaluate Acute Pain Treatment After Lumbar Spine Surgery: A Modified Delphi Study
Authors: van de Wijgert Ilse H. , Vissers Kris C. P. , Fenten Maaike G. E. , Rood Akkie , van Boekel Regina L. M. , van Hooff Miranda L. 
Published: January 2025

ABSTRACTBackgroundAfter lumbar spine surgery, a Core Outcome Set (COS) for acute pain is essential to ensure that the most meaningful outcomes are monitored consistently in the perioperative period. The aim of the present study was to consent on a COS for assessing the efficacy of acute pain management for patients undergoing lumbar spinal surgery.MethodA modified Delphi procedure was conducted among a national (Dutch) expert panel. External endorsement of the final COS was conducted among an international panel of anaesthesiologists and the Dutch chronic pain patient association.ResultsA panel of 35 experts representing 10 stakeholder groups, including orthopaedic surgeons, anaesthesiologists, patient representatives, physician assistants, researchers, a neurosurgeon, nurses, and a psychologist, took part in the Delphi procedure. Five outcome domains reached consensus for inclusion in this COS. This COS contains the following domains: pain intensity, analgesic use, early mobilisation, length of stay, and adverse events. Of an international panel of 27 key opinion leaders, 77% agreed on the final COS. The patient association also consented to the final COS.ConclusionsA COS to evaluate acute pain treatment after lumbar surgery is proposed after national Delphi consensus rounds and (international) external endorsement. Future research should focus on determining suitable measurement instruments, assessing feasibility, validation, and implementation of the COS in daily clinical practice and research.SignificanceThis research proposes a clinically relevant spine‐specific core outcome set (COS) of domains focusing on the acute postoperative phase (until 30 days). This is the first COS for evaluation of acute pain after lumbar spine surgery.