bluuebunny/crossref_metadata_2025_split huggingface dataset:
Molecular Dynamics Simulation Insights into Hydrogen Bonding‐Mediated Conformational Changes Topoisomerase‐IB
Authors: Dhar Murali , Tiwari Rakesh Kumar 
Published: October 2024

AbstractTopoisomerase‐IB changes the topological state of DNA during central dogma by the formation of intermediate bond in between active amino acid and DNA strand. How the hydrogen bonding provides hooks restriction during the topological change and gives the conformational change. This study employs a 200 ns Molecular Dynamics (MD) simulation to analyze the conformational changes of Topo‐IB resulting from artificially created intermediate bonds. Specifically, the study focuses on hydrogen bonding interactions between Tyrosine at position Y509 in the protein and Thymine at DT561 in the DNA. The investigation reveals that these artificial intermediate bonds act as temporary hooks, stabilizing the complex's structure, and driving significant conformational changes. The analysis of Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuation (RMSF) values underscores the dynamic nature of the complex, with artificial intermediate bonds playing a pivotal role.
First Principle Studies of Electronic Properties, Global Reactivity Descriptors, and Molecular Docking of Olivacine Drug
Authors: Mishra Abhinav , Sharma Dipendra , Tiwari Sugriva Nath 
Published: October 2024

AbstractOlivacine, a semisynthetic isomer of ellipticine, belongs to the family of natural alkaloids; which possess analgesic, antibacterial, and antipyretic properties. It is a model anticancer drug acting as topoisomerase II inhibitor. The mechanism of action and antineoplastic properties of olivacine are ascribed to its intercalative binding into DNA helices. The present paper reports DFT investigation of the molecular structure, electronic properties, and global reactivity descriptors of the drug. Frontier orbitals (HOMO and LUMO) and MEP surface of the olivacine molecule have been examined. Furthermore, inhibition activity and binding sites of olivacine with kinase protein (PDB Id: 3OG7) have been explored by molecular docking technique. Results have been used to elucidate physico‐chemical aspects and preferred binding patterns of the olivacine drug.
Role of Acoustic and Volumetric Properties in View to Estimate the Intermolecular Interactions in the Solutions of Electrolytes and l‐Isoleucine
Authors: Pathan Neha S. , Manik Urvashi P. , Mishra Paritosh L. , Pandey Krishna Kumar , Pandey S. P. 
Published: October 2024

Abstractl‐Isoleucine is subjected to density and sound velocity measurements in aqueous solutions of potassium (KCl) and sodium chlorides (NaCl) as well as water, from 288.15 to 298.15 K. Through the use of these experimental data, a variety of volumetric and acoustical parameters are calculated, including values for molar volume (Vm), available volume (Va), adiabatic compressibility (β), nonlinear parameters (B/A), Wada constant (W), Rao's constant (R), and van der Wall's constant (a). The findings shed light on many electrostatic and hydrophobic interactions within the binary system involving electrolytes, water, and amino acids. The interactions between the electrolytes and l‐isoleucine are thoroughly examined under varying electrolyte concentrations and temperatures, revealing many interactions. Positive transfer quantities demonstrate the ion‐hydrophilic and solute–solvent interaction in the aqueous medium, particularly between l‐isoleucine and NaCl and KCl. The influence of electrolyte type and temperature on these interactions is discernible. The culmination of the study's outcomes is elaborated through analyzing solute–solvent and solute–solute interactions. In particular, the interaction hierarchy is identified as l‐isoleucine + water + KCl > l‐isoleucine + water + NaCl > l‐isoleucine + swater.
An Examination of the Transport and Acoustics Properties of B3 Vitamins and Aqueous MgCl2 Salt at Various Temperatures and Concentrations
Authors: Sonune Pooja R. , Manik Urvashi P. , Mishra Paritosh L. , Pandey Krishna Kumar , Pandey S. P. 
Published: October 2024

AbstractForecasting various forms of intermolecular contact and the degree to which the solute and solvent are bonded is highly advantageous when using thermo‐acoustical and volumetric data. Both salts and vitamins are abundant in the human body. A variety of thermo‐acoustical and volumetric properties (viz. velocity [U], density [ρ], adiabatic compressibility [β], surface tension [σ], specific heat ratio [γ], acoustic impedance [Z], relative association [RA], relaxation strength [r], isothermal compressibility [kT], and nonlinearity parameter [B/A]) are investigated in this study. Of the vitamin B3 + H2O and vitamin B3 + H2O + MgCl2 systems have been examined. Through solvation and hydrogen bonding, these characteristics are utilized to describe the interactions between solutes and solvents. Compressibility explains the qualitative intermolecular elastic forces that exist between the molecules of the solvent and the solute. The electrostatic field of ions has formed the basis for discussions on the structural arrangement of molecules in electrolyte solutions. The volumetric and thermoacoustic characteristics exhibit concentration‐dependent changes, suggesting the existence of molecular interactions in both systems. The vitamin B3 molecule shows stronger molecular contact at higher solvent concentrations, although it interacts most molecularly with MgCl2 solvents. This suggests that magnesium molecules are more suited for the attachment of vitamin B3 molecules than are water molecules.
Removal of Dyes from Waste Water Using Low‐Cost Adsorbents
Authors: Singh Shailja , Kumar Navneet 
Published: October 2024

AbstractThe principal objective of this article is a thorough analysis of the usage of inexpensive adsorbents to eliminate dyes from different aquatic environments. Dyes, commonly employed in industries—textiles, pharmaceuticals, and food, pose a significant environmental concern due to their persistence and potential toxicity. In response, researchers have explored the efficacy of low‐cost adsorbents (LCAs) as sustainable and economical alternatives for dye elimination. An overview of the environmental effects of dye contamination and the difficulties in using traditional dye removal techniques is given at the outset of the paper. It then delves into the diverse range of LCAs, including agricultural by‐products, waste materials, and natural substances, that have shown promise in adsorbing and eliminating dye contaminants. Examples of such adsorbents include activated carbon (AC) derived from agricultural residues, bio‐adsorbents from various plant materials, and industrial by‐products with inherent adsorption properties. Key mechanisms involved in the adsorption process, such as surface chemistry, pore structure, and electrostatic interactions, are elucidated to offer a fundamental understanding of the sorption capabilities of these materials. This comprehensive review consolidates the current knowledge on dye removal utilizing LCAs, offering insights into the challenges, advancements, and future directions in this environmentally significant field. The findings underscore the potential of harnessing readily available, sustainable materials as effective sorbents for mitigating the adverse impacts of dye pollutants in aqueous systems. The adsorption capacity is comparable to supplementary adsorbents suggested for the removal of dyes. The widely accessible adsorption properties of basic and acidic dyes do not significantly differ from one another.
Increasing Sensitivity in Patient‐Reported MDS‐UPDRS Items for Predicting Medication Initiation in Early PD
Authors: Zou Haotian , Goetz Christopher G. , Stebbins Glenn T. , Mestre Tiago A. , Luo Sheng 
Published: October 2024

AbstractBackgroundThe MDS‐UPDRS Parts IB and II are self‐reported items providing a direct patient voice to the experiences of PD.ObjectiveTo determine the most sensitive combination of MDS‐UPDRS Parts IB and II items that accurately predicted the clinically relevant target of dopaminergic therapy initiation.MethodsUtilizing a longitudinal cohort of de novo non‐treated PD patients, we applied item response theory (IRT) and survival analysis to assess the relationship between baseline patient‐reported symptoms and the later initiation of dopaminergic therapy. The 20 MDS‐UPDRS Parts IB and II items were analyzed for their relationship to PD severity (discrimination) and the amount of information they provided in this determination (information). These parameters were used to develop models of predictive accuracy for initiation of dopaminergic therapy.ResultsA six‐item version showed a significantly higher C‐index as compared to the full 20 item model (P = 0.001). This shortened version of the MDS‐UPDRS contained only Part II items and provided a predictive accuracy for initiation of dopaminergic therapy better than the total combined scale score or any other combination.ConclusionsA six‐item “Baseline Outcome Voice” version of patient‐reported MDS‐UPDRS items significantly increases the sensitivity of predicting the key future clinical outcome of starting dopaminergic treatment in early PD. This study also demonstrates how IRT modeling can provide information useful to refining existing measures to identify the most sensitive combination of items honoring the voice of the patient in determining key clinically pertinent decisions. Further research is needed to validate these findings in underrepresented populations.
Oral mucositis assessment in pediatric and adolescent oncological patients: A systematic review
Authors: Soares Júlia Breda , de Farias Gabriel Amanda , Kirschnick Laura Borges , Carrard Vinicius Coelho , Curra Marina , Schuch Lauren Frenzel , Martins Marco Antonio Trevizani , Martins Manoela Domingues 
Published: October 2024

AbstractOral mucositis (OM) is a prevalent acute adverse effect of various cancer treatments. Accurate assessment of OM is vital for effective prevention and treatment strategies. However, a lack of validated pediatric instruments for evaluating OM can lead to unreliable data, and hinder interventional and epidemiological research. This study aims to evaluate the methods used for assessing OM in pediatric oncology patients. A systematic review of four databases and a manual search yielded 113 articles. Nine different scales were identified, with the World Health Organization (WHO) scale being the most commonly used (61.9%). The Children's International Mucositis Evaluation Scale (ChIMES) was used in 7.9% of the studies. Of the 8155 pediatric patients evaluated, 47.7% had both hematological malignancies and malignant solid tumors, while 46% had solely hematological malignancies. Despite the prevalence of the WHO scale, it lacks pediatric‐specific criteria. Future OM research should incorporate validated tools like ChIMES for improved pediatric assessment.
Predictive Indicators and Outcomes of Pregnancies Affected by Stage I Twin–Twin Transfusion Syndrome Treated With Fetoscopic Laser Photocoagulation
Authors: Wagata Maiko , Wada Seiji , Sago Haruhiko , Shimabukuro Makiko , Nakata Masahiko , Iwagaki Shigenori , Takahashi Yuichiro , Konno Hiroko , Murakoshi Takeshi , Ishii Keisuke 
Published: October 2024

ABSTRACTObjectiveThe significance of fetoscopic laser photocoagulation (FLP) in stage I twin–twin transfusion syndrome (TTTS) remains controversial. This study aimed to clarify the outcomes and prognostic factors of stage I TTTS after FLP.MethodWe conducted a retrospective cohort study on patients with stage I TTTS who underwent FLP in Japan. The primary outcome was neonatal survival at 28 days. The adjusted odds ratios (aOR) of pre‐ and intraoperative factors for mortality in recipient and donor twins were calculated.ResultsThis study included 272 twin pairs. The survival rate of at least one twin and both twins was 98% (267 pairs) and 85% (232 pairs), respectively. Survival of the recipient twin was observed in 253 cases (93%). No factor was associated with the mortality of the recipients. Among the donor twins, 246 (90%) survived. Preoperative twin anemia‐polycythemia sequence (aOR, 17.45; 95% CI, 3.16–96.31) and arterio‐arterial vascular anastomosis (AAA) identified at FLP (aOR, 2.78; 95% CI, 1.10–7.06) were independently associated with mortality of the donors.ConclusionThe neonatal survival rate for both recipient and donor twins was > 90% among patients with stage I TTTS who underwent FLP. AAA is a risk factor for mortality in donors following FLP, though the pathophysiology of AAA remains to be clarified.
Research on the quality of long glass fiber‐reinforced polypropylene pipes formed via fluid‐assisted co‐injection molding
Authors: Zhou Qingquan , Kuang Tangqing , Liu Hesheng , Wang Jiamin 
Published: October 2024

AbstractFluid‐assisted co‐injection molding (FACIM) processes can be divided into water‐assisted co‐injection molding (WACIM) and gas‐assisted co‐injection molding (GACIM) processes. This study focuses on evaluating the quality of pipes formed through four distinct processes: water‐assisted co‐injection molding overflow (WACIM‐O), water‐assisted co‐injection molding short shot (WACIM‐S), gas‐assisted co‐injection molding overflow (GACIM‐O), and gas‐assisted co‐injection molding short shot (GACIM‐S). Wall thickness, wall thickness uniformity, fiber morphology, and pressure resistance were studied. Long glass fiber‐reinforced polypropylene was the outer layer while polypropylene was the inner layer. The total wall thickness of the four types of pipes tends to decrease along the flow direction; however, the total wall thickness of the short‐shot pipes increases at the end. The wall thickness uniformity of the GACIM pipes is better than that of the WACIM pipes while the average fiberglass fracture length of the FACIM‐O pipes is longer than that of the FACIM‐S pipes. Also, the average fiber fracture length of the WACIM‐O pipes is the longest. The fiber orientation distribution can be divided into the near‐mold wall layer, the outer core layer, and the near‐interface layer. The degree of fiber orientation increases layer by layer along the flow direction. Glass fiber orientation is the highest for the WACIM‐O pipes; the pressure resistance of FACIM‐O pipes is better than that of the FACIM‐S pipes.Highlights
Pipes were successfully prepared from long glass fiber‐reinforced polypropylene and polypropylene as the material.
The wall thickness uniformity of the fluid‐assisted co‐injection molding (FACIM)‐overflow pipes is satisfactory.
The total wall thickness of the FACIM‐short shot pipes have notable variations.
The water‐assisted co‐injection molding‐overflow pipes present a longer average fiber breaking length.
The pressure resistance of FACIM‐overflow pipes is better than that of FACIM‐short shot pipes.
Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study
Authors: Shafiq Iqra , Nasrullah Sana , Zafar Maria , Irshad Iram , Mashhadi Syed Muddassir Ali , Bullo Saifullah , Arshad Muhammad , Alotaibi Rajeh 
Published: October 2024

ABSTRACTHerein, a series of fluorinated quinoxaline core–based chromophores (MTH1‐MTH6) with A1–π–A2–π–A1 configuration was designed by structural modulation of end‐capped acceptors in MTHR. The quantum chemical calculations were accomplished at MPW1PW91/6‐311G(d,p) functional to explore optoelectronic and photovoltaic properties of these designed compounds. The findings revealed that all the derivatives exhibited narrow band gap (Egap = 2.163–2.666 eV) with red shift spectra (610.24–766.944 eV in chloroform) as compared with MTHR. The designed compounds exhibited comparable open‐circuit voltage (Voc) and higher power conversion efficiencies (PCEs) as compared with the MTHR. Among the entitled chromophores, MTH1 was found to be a promising chromophore for organic solar cells (OSCs) owning to its lowest Egap (2.163 eV) with highest absorption peak (766.944 nm in chloroform and 717.709 nm in gaseous phase). The aforementioned findings indicate that molecular engineering of chromophores with extended acceptors enhances photovoltaic response, and this motivates researchers to develop highly effective photovoltaic devices.
Effect and mechanism of allergen‐specific immunotherapy on small airway dysfunction in children with asthma
Authors: Zhong Wenwei , Ying Xiaolan , Zhang Lei , Dong Wenfang , Lin Jie , Yang Lin , Hong Li , Yin Yong , Wu Jinhong 
Published: October 2024

AbstractBackgroundThe purpose of this study was to investigate the effectiveness of allergen‐specific immunotherapy (AIT) on small airway dysfunction (SAD) and the underlying mechanism with a special focus on basophils.MethodsSixty‐five children with mild to moderate asthma who were under regular inhaled corticosteroid (ICS) treatment for more than 1 year but whose FEF75 remained below 65% of the predicted value and had positive results for serum Der p or Der f were enrolled. Children with asthma underwent house dust mite (HDM) subcutaneous immunotherapy (SCIT) treatment for 1 year. Clinical symptoms and lung function were evaluated every 3 months during HDM SCIT treatment. Basophil activation test (BAT) was carried out before and after HDM SCIT treatment. RNA sequencing was performed in isolated basophils from peripheral blood after 6 months of HDM SCIT treatment, followed by GO term and KEGG pathway enrichment analysis between patients with and without HDM SCIT treatment.ResultsHDM AIT treatment ameliorated clinical symptoms while concurrently improved lung function parameters, such as FEV1/FVC, FEF75, FEF50 and MMEF (p < .05). It is worth noting that FEF75 values showed a highly significant, gradual and persistent increase (from 49.55 ± 1.27% at baseline to 71.89 ± 2.64% after 1 year of therapy) and 22 of 35 patients no longer had SAD after 1 year of treatment. BAT results revealed that AIT treatment significantly reduced basophil activity to the inhalant allergen mixtures containing HDM in vitro challenge from baseline. GO term and KEGG pathway enrichment analysis of basophils revealed that downregulated genes were mainly involved in immune cell activation, antigen presentation, and Th2 cell differentiation.ConclusionsOur study demonstrated that HDM AIT not only improved SAD related lung function parameters, but also reduced basophil activity. RNA sequencing revealed the inhibition of phagocytosis and the phagosome pathway in basophils which may affect the polarization of Th2 cell differentiation after HDM AIT.
Metal–Organic Framework (MOF)‐based Single Atom Catalysts (SACs) for Photocatalytic Energy Conversion
Authors: Imchen Sungjemtula , Puzari Amrit 
Published: October 2024

AbstractRecently metal–organic frameworks (MOFs) have been demonstrated as potential precursors for obtaining single atom catalysts (SACs). Although SACs are attracting significant scientific attention due to their exceptional catalytic properties, the synthesis of SACs is still challenging due to their high surface free energy and this limits the growth of SACs. However, recent scientific research indicates that MOFs, due to their interesting structural feature, tunable pore size, high porosity, and exceptional thermal and chemical stability, can be an ideal candidate for the development of SACs. Current environmental crisis highly demands development of efficient photocatalysts for sustainable energy conversions such as photocatalytic hydrogen evolution, photocatalytic carbon dioxide, oxygen reduction, and so forth. MOF‐based SACs are emerging as most potent photocatalyst for such energy conversion. This review summarizes the advances in the field of MOF‐based SAC systems for photocatalytic energy conversions referred to above, along with mechanistic aspects. The complementarity of MOFs and SACs in the principle of photocatalysis have been elucidated. This review also seeks to offer an insight into the challenges involved and the future prospects of MOF‐based SAsystems.
Enhancing the Regeneration Performance of Methylene Blue Saturated Biochar in H2O2 System via Fe‐Doping
Authors: Zhong Mei'e , Yu Kaiyuan , Chen Yufeng , Ding Hao , Ouyang Jiewei , Shi Guorong , Ding Chunxia , Wu Yi 
Published: October 2024

AbstractTo improve the regeneration efficiency of methylene blue (MB) saturated biochar in H2O2 system, biochar was modified by Fe‐doped by using FeSO4 and Fe(NO3)3 as iron sources. The effects of Fe‐doped on its microstructure were characterized by XRD, SEM, and BET. The adsorption and regeneration performance of biochar before and after Fe‐doped were compared through adsorption and regeneration experiments. X‐ray photoelectron spectroscopy, electron spin resonance, and quenching experiments were used to explore the regeneration mechanism. The results show that Fe‐doped biochar (SP‐GBC) prepared from FeSO4 maintains a high specific surface area of 1205.9 m2/g and a high adsorption capacity of 375.43 mg·g−1 for MB. After adsorption, the MB‐saturated SP‐GBC exhibits excellent regeneration performance in the H2O2 system, in which the regeneration efficiencies for five consecutive cycles are 85.76%, 83.92%, 94.01%, 99.24%, and 100.79%, respectively. The synergistic effect of H2O2 desorption and degradation is the main regeneration mechanism for MB‐saturated SP‐GBC. The zero valent iron and Fe (II) on the surface of SP‐GBC are the main active sites for H2O2 activation, while 1O2 and HO· are the main oxidation species. In summary, this work provides a simple and feasible method for the design and synthesis of adsorbents with highly efficient regeneration performance.
Pathogenic Mutation ΔK280 Promotes Hydrophobic Interactions Involving Microtubule‐Binding Domain and Enhances Liquid‐Liquid Phase Separation of Tau
Authors: Chen Yujie , Sun Xun , Tang Yiming , Tan Yuan , Guo Cong , Pan Tong , Zhang Xuefeng , Luo Jinghui , Wei Guanghong 
Published: October 2024

AbstractLiquid‐liquid phase separation (LLPS) of tau protein can initiate its aggregation which is associated with Alzheimer's disease. The pathogenic mutation ΔK280 can enhance the aggregation of K18, a truncated tau variant comprising the microtubule‐binding domain. However, the impact of ΔK280 on K18 LLPS and underlying mechanisms are largely unexplored. Herein, the conformational ensemble and LLPS of ΔK280 K18 through multiscale molecular simulations and microscopy experiments are investigated. All‐atom molecular dynamic simulations reveal that ΔK280 significantly enhances the collapse degree and β‐sheet content of the K18 monomer, indicating that ΔK280 mutation may promote K18 LLPS, validated by coarse‐grained phase‐coexistence simulations and microscopy experiments. Importantly, ΔK280 mutation promotes β‐sheet formation of six motifs (especially PHF6), increases the hydrophobic solvent exposure of PHF6* and PHF6, and enhances hydrophobic, hydrogen bonding, and cation‐π interactions involving most of the motifs, thus facilitating the phase separation of K18. Notably, ΔK280 alters the interaction network among the six motifs, inducing the formation of K18 conformations with high β‐sheet contents and collapse degree. Coarse‐grained simulations on full‐length tau reveal that ΔK280 promotes tau LLPS by enhancing the hydrophobic interactions involving the microtubule‐binding domain. These findings offer detailed mechanistic insights into ΔK280‐induced tau pathogenesis, providing potential targets for therapeutic intervention.