bluuebunny/crossref_metadata_2025_split huggingface dataset:
Artificial intelligence modeling of biomarker‐based physiological age: Impact on phase 1 drug‐metabolizing enzyme phenotypes
Authors: Bhat Amruta Gajanan , Ramanathan Murali 
Published: November 2024

AbstractAge and aging are important predictors of health status, disease progression, drug kinetics, and effects. The purpose was to develop ensemble learning‐based physiological age (PA) models for evaluating drug metabolism. National Health and Nutrition Examination Survey (NHANES) data were modeled with ensemble learning to obtain two PA models, PA‐M1 and PA‐M2. PA‐M1 included body composition, blood and urine biomarkers, and disease variables as predictors. PA‐M2 had blood and urine‐derived variables as predictors. Activity phenotypes for cytochrome‐P450 (CYP) CYP2E1, CYP1A2, CYP2A6, xanthine oxidase (XO), and N‐acetyltransferase‐2 (NAT‐2) and telomere attrition were assessed. Bayesian networks were used to obtain mechanistic systems pharmacology model structures for PA. The study included n = 22,307 NHANES participants (51.5% female, mean age 46.0 years, range: 18–79 years). The PA‐M1 and PA‐M2 distributions had greater dispersion across age strata with a right skew for younger age strata and a left skew for older age strata. There was no evidence of algorithmic bias based on sex or race/ethnicity. Klotho, lean body mass, glycohemoglobin, and systolic blood pressure were the top four predictors for PA‐M1. Glycohemoglobin, serum creatinine, total cholesterol, and urine creatinine were the top four predictors for PA‐M2. The models also performed satisfactorily in independent validation. Model‐predicted PA was associated with CYP2E1, CYP1A2, CYP2A6, XO, and NAT‐2 activity. Telomere attrition was associated with greater PA‐M1 and PA‐M2. Ensemble learning models provide robust assessments of PA from easily obtained blood and urine biomarkers. PA is associated with Phase I drug‐metabolizing enzyme phenotypes.
Investigation of the mechanism of [M–H]+ ion formation in photoionized N‐alkyl‐substituted thieno[3,4‐c]‐pyrrole‐4,6‐dione derivatives during higher order MSn high‐resolution mass spectrometry
Authors: Sioud Salim , Amad Maan , Zhu Zhiyong , Lesage Denis , Dossmann Héloïse 
Published: November 2024

RationaleThe mechanism underlying dopant‐assisted atmospheric pressure photoionization's (APPI) formation of ions is unclear and still under debate for many chemical classes. In this study, we reexamined the gas‐phase reaction mechanisms responsible for the generation of [M–H]+ precursor ions, resulting from the loss of a single hydrogen atom, in a series of N‐alkyl‐substituted thieno[3,4‐c]‐pyrrole‐4,6‐dione (TPD) derivatives.MethodsAtmospheric pressure photoionization combined with higher order MS/MSn using high‐resolution mass spectrometry (APPI‐HR‐CID‐MSn) and electronic structure calculations using density functional theory were used to determine the chemical structure of observed [M–H]+ ions.ResultsAs a result, the higher order MSn (n = 3) experiments revealed a reversed Diels–Alder fragmentation mechanism, leading to a common fragment ion at m/z 322 from the studied [M1–5–H]+ ion species. In addition, the calculation for two chemical structure models (N‐alkyl‐TPD1 and N‐alkyl‐TPD5) showed that the fragment structure, resulting from the removal of the hydrogen atom connected to the third carbon atom of the N‐alkyl side chain, has a more stable cyclic form compared with the linear one.ConclusionsThe proposed chemical structure of the N‐alkyl TPD ion species, following the loss of a single hydrogen atom, was revealed during APPI‐HR‐CID‐MSn (n = 3) experiments on the [M–H]+ species. Hydrogen radical (H•) abstraction from the alkyl side chain (e.g., hexyl, heptyl, octyl, 2‐ethylhexyl, and nonyl) triggered a rearrangement in the radical cation structure of the N‐alkyl‐TPD derivatives, initiating cyclization and forming a six‐membered ring that connects the oxygen atom to the third carbon atom in the alkyl chain. In addition, theoretical calculations supported the APPI‐HR‐CID‐MSn (n = 3) experiments by demonstrating that the proposed chemical structure, resulting from the intramolecular cyclization of the N‐alkyl‐TPD ion species, was stable in the presence of chlorobenzene. These findings will aid the structural determination and elucidation of molecules with similar core structures.
Investigating the Ribosomal‐RNA: Protein Interactions and AI‐Assisted Discovery of Novel Inhibitors
Authors: Battula Monishka , Bhowmick Shovonlal , Patil Pritee Chunarkar , Eldesoky Gaber E. , Chikhale Rupesh V. 
Published: November 2024

AbstractThis study explores novel ligands that potentially offer superior binding and stability compared to the peptidic molecules currently associated with the ribosomal RNA–protein complex. This study aims to elucidate the molecular mechanisms underlying protein–RNA interactions and their disruptions, identify potential therapeutic targets, and explore novel compounds capable of modulating these interactions for therapeutic benefit. We conducted molecular docking and dynamics simulations using advanced computational tools such as rDock and REINVENT4 to generate novel compounds. ADMET analysis confirmed the chosen compound's advantageous pharmacokinetic attributes and safety profiles. Among the generated compounds, C21, C23, C56, C120, and C195 were identified as the best candidate molecules for inhibiting protein–RNA interactions. These ligands demonstrated superior binding affinity and stability, outperforming the peptidic molecules bound to the reference protein–RNA–peptide complex structure.The ligand molecules were notable for their ability to settle into low–energy states, indicating a strong potential to outperform the peptide bound in the reference protein–RNA–peptide complex structure. These findings highlight the capability of these ligands to serve as more effective therapeutic agents and as superior alternatives to the current peptidic molecules, with implications for developing novel therapeutic strategies targeting protein–RNA interactions.
Chemical Composition, Antioxidant Properties, Acute Toxicity, and Pharmacokinetic Evaluation of Aqueous Extract of Roots of Ferula communis L.
Authors: Ed‐Dahmani Imad , El fadili Mohamed , Nouioura Ghizlane , El Atki Yassine , Kandsi Fahd , Conte Raffaele , Lafdil Fatima Zahra , Mssillou Ibrahim , Al‐Sheikh Yazeed A. , Aboul‐Soud Mourad A. M. , Giesy John P. , Abdellaoui Abdelfattah , Taleb Mustapha 
Published: November 2024

AbstractThe chemical constituent's antioxidant potential and acute toxicity of aqueous extracts of roots of Ferula communis L. were determined. UHPLC–MS/MS was used to identify compounds in the extract. Antioxidant properties were investigated in vitro. Acute toxicity was examined during oral dosing of Swiss albino mice with 200, 300, or 400 mg/Kg. The use of molecular docking determined drug similarity. The main constituents in the root extract of F. communis were luteolin (21.48%), vanillic acid (10.98%), and kaempferol (24.57%). Extracts of F. communis contained flavonoids and polyphenols (0.820 ± 0.031 mg equiv Q/mg and 0.194 ± 0.04 mg equiv AG/mg, respectively). The aqueous root extract exhibited significant antioxidative capacity based on the DPPH (2,2‐diphenyl‐1‐picrylhydrazyl) method with an IC50 = 0.820 ± 0.031 mg/mL) or ABTS (2,2′‐azinobis‐(3‐ethylbenzthiazolin‐6‐sulfonic acid) with an IC50 = 15.65 ± 1.21 mg/mL, and molybdenum (474 ± 6 mg equiv Vit C/mg). This result was consistent with results of docking analysis that showed that F. communis also had stable intermolecular interactions, expected to have a potent antioxidant effect. Extracts of roots caused no toxicity to mice during acute exposures. Results of the docking study and ADMET pharmacokinetic predictions demonstrated the safety of the primary plant compounds under investigation, specifically luteolin (C8).
Selected Rosindone Derivatives: Synthesis, Structural Characterization, and Photophysical Studies
Authors: Clarke Ben , Wales Rebecca , Oates Joshua , Waddell Paul G. , Benniston Andrew C. 
Published: November 2024

AbstractThe reaction of 7‐phenylbenzo[a]phenazine‐5(7H)‐one (rosindone) with one equivalent of a nitrating mixture (conc. H2SO4/HNO3) produced 6‐nitro‐7‐phenylbenzo[a]phenazine‐5(7H)‐one (NROS), as confirmed by 1H NMR spectroscopy. The selectivity of the reaction is assigned to an electronic effect. The attempted sulphonation of rosindone with chlorosulfonic acid produced the chlorinated derivative 6‐chloro‐7‐phenylbenzo[a]phenazine‐5(7H)‐one (CLROS), instead but in low yield. The nitro group of NROS was reduced with SnCl2 to produce a blue solid identified as 6‐amino‐7‐phenylbenzo[a]phenazine‐5(7H)‐one (AMROS). The X‐ray crystal structure confirmed the positioning of the amino group α to the carbonyl group. The reaction of rosindone with one equivalent of lithium trimethylsilylacetylide underwent a Michael addition to introduce the nucleophile β to the carbonyl group. The compound 6a‐ethynyl‐6a,7‐dihydrobenzo[a]phenazine‐5(6H)‐one (rac‐ACROS) was identified by an X‐ray crystal structure determination. Coupling of rac‐ACROS under standard Glazer conditions produced the dyad of the compound linked via the two ethynyl subunits. A different N‐phenyl group was readily introduced into the rosindone basic structure by the reaction of methyl 2‐((2‐aminophenyl)amino)benzoate with 2‐hydroxy‐1,4‐naphthoquinone to produce methyl 2‐(5‐oxobenzo[a]phenazine‐7(5H)‐yl)benzoate (MROS).
Self‐Diffusion Effect Assisted TiO2/Li3PO4 Electron Selective Passivating Contact in Silicon Solar Cells Approaching 23% Efficiency
Authors: Xu Zhiyuan , Yan Yu , Li Wei , Gao Qianfeng , Song Yaya , Zhang Maobin , Xue Junming , Ren Huizhi , Xu Shengzhi , Chen Xinliang , Ding Yi , Huang Qian , Zhang Xiaodan , Zhao Ying , Hou Guofu 
Published: November 2024

AbstractCarrier selective contacts with passivation effects are considered to have a significant influence on the performance of crystalline silicon (c‐Si) solar cells. It is essential for electron selective contact materials to meet the requirements of ultra‐low contact resistance and excellent passivation effects. This work introduces a stack layer of Lithium Phosphate (Li3PO4) /Titanium Dioxide (TiO2) as a new electron selective passivating contact. It is found that the stack achieves an impressive contact resistivity (ρc) of 0.128 mΩ cm2 on n‐type c‐Si substrates with resistivity ranging from 1 to 3 Ω cm (14.6 mΩ cm2 for the n‐Si/a‐Si:H/Li3PO4/TiO2/Al contact). Furthermore, it effectively reduces the surface recombination parameter (J0) to less than 4 fA by incorporating a 6 nm a‐Si:H(i) layer. The characterization of the n‐Si/Li3PO4/TiO2 interface reveals that phosphorus diffusion into silicon plays a crucial role in achieving the ultra‐low contact resistivity, while the presence of PO43− groups helps in fixing hydrogen atoms to maintain the desired chemical passivation effect. Finally, a silicon heterojunction solar cell (SHJ) with a rear full‐area configuration of a‐Si:H/Li3PO4/TiO2/Al is successfully demonstrated achieving an impressive power conversion efficiency of 22.89%. The result proves the efficacy of employing hydrogen‐rich low‐work function metal oxide stacks as electron selective passivating contacts.
A Multi‐Functional Cascade Nanoreactor for Remodeling Tumor Microenvironment to Realize Mitochondria Dysfunction via ROS/Zn2+ Ions Overload
Authors: Jin Longhai , Zhou Shijie , Zhang Tianqi , Cui Fengzhi , Yu Haijia , Wang Jianqiu , Wu Meng , Wang Yinghui , Song Shuyan , Zhang Songtao , Zhang Hongjie , Liu Jianhua 
Published: November 2024

AbstractCombining chemo/photodynamic therapy (CDT/PDT) to generate highly harmful reactive oxygen species and cause mitochondria dysfunction is considered a potential strategy to improve the efficiency of anticancer treatment. However, within tumor, the relatively deficient concentration of H2O2, hypoxic microenvironment, and overexpressed reduced glutathione (GSH) seriously suppress the efficacy of dynamic therapy. Herein, a multi‐functional cascade nanoreactor, bovine serum albumin modified ZnO2@CeO2‐ICG, is reported for remodeling tumor microenvironment (TME) to boost dynamic therapy and realize mitochondria dysfunction via reactive oxygen species (ROS) storm/Zn2+ ions overload. Within TME, ZnO2 decomposed into exogenous H2O2 and Zn2+ ion. The dual enzyme‐like CeO2 catalyzes the increased H2O2 into ·OH and oxygen molecules respectively, and then the oxygen molecules are translated into 1O2 by indocyanine green (ICG) under 808 nm light irradiation to boost PDT. The effective consumption of GSH through the reduction of Ce(IV) ions not only regenerates Ce(III) ions to enhance the efficiency of CDT but also efficaciously alleviates the elimination of ROS generated by dynamic therapy to further improve dynamic therapeutic efficiency. So the improved ROS level under remodeling TME and Zn2+ ions acutely lead to mitochondria dysfunction to boost the efficiency of antitumor treatment. Thus, developing functional nanoreactors that enable remodeling TME provides a potential strategy to enhance the efficiency of dynamic therapy.
Shell strip experiments and three‐dimensional model for shear critical shell elements subjected to out‐of‐plane loads
Authors: Stuart Ashton , Proestos Giorgio T. 
Published: November 2024

AbstractIn the design and assessment of thick concrete shell structures subjected to out‐of‐plane loads, there is often a need to evaluate the response of shear critical components or to evaluate the influence of combined loading on shear response. This paper first presents the results from three shear‐critical large‐scale shell strip experiments subjected to combinations of shear, moment, and axial load. The experiments were monitored with digital image correlation equipment to capture the full deformation field response throughout loading. The paper then presents a simplified three‐dimensional model to predict the shear response of shear critical shell elements. The model called the 3D SEM, is compared to the shell strip experiments presented in this paper and is used to predict the interaction of in‐plane versus out‐of‐plane shear for several series of shear critical shell tests in the literature.
Seismic Damage Identification Using a Combination of Mixture of Gaussian and Harris Hawks Optimization
Authors: Seyedpoor Seyed Mohammad , Moghaddam Pantea Kalani 
Published: November 2024

ABSTRACTThe present study aims to identify damage in structures using seismic responses and a two‐stage method based on mixture of Gaussian (MOG) and Harris hawks optimization (HHO). Two‐dimensional (2‐D) frame structures under seismic loads are simulated using the finite element method (FEM). The placement of sensors is optimized using a combination of an iterated improved reduced system (IIRS) and the binary differential evolution (BDE) algorithm. The MOG classifier is trained to find the damaged story and damaged element type (i.e., whether it is a beam or a column) using the nodal acceleration responses at the optimal sensor placement of the seismically loaded structure. Thus, as the first step, the possibly damaged elements are located through the classifier. Then, in the second step, the damage is accurately located and quantified by HHO algorithm. The performance of the proposed method is assessed using the numerical results of 2‐D frames of 7 and 14 stories in different damage scenarios with and without considering noise. As a result, the efficiency of the proposed method for the seismic damage identification of 2‐D frames is revealed. Sensor positions are well optimized, and it causes the method to be highly effective. Moreover, MOG correctly finds a damaged story and identifies whether a damaged element is a beam or a column. Damage in the presence of noise is also localized and quantified precisely by HHO.
Insights into the efficiencies of different biological treatment systems for pharmaceuticals removal: A review
Authors: Dolatimehr Armin , Mahyar Ali , Barough Saeid Panahi Hassan , Mahmoodi Mohammadreza 
Published: November 2024

AbstractThis review presents a comprehensive analysis of current research on biological treatment processes for removing pharmaceutical compounds (PhCs) from wastewater. Unlike previous studies on this topic, our study specifically delves into the effectiveness and drawbacks of various treatment approaches such as traditional wastewater treatment facilities (WWTP), membrane bioreactors (MBRs), constructed wetlands (CW), and moving bed biofilm reactors (MBBR). Through the examination and synthesis of information gathered from more than 200 research studies, we have created a comprehensive database that delves into the effectiveness of eliminating 19 particular PhCs, including commonly studied compounds such as acetaminophen, ibuprofen, diclofenac, naproxen, ketoprofen, indomethacin, salicylic acid, codeine, and fenoprofen, amoxicillin, azithromycin, ciprofloxacin, ofloxacin, tetracycline, atenolol, propranolol, and metoprolol. This resource provides a depth and scope of information that was previously lacking in this area of study. Notably, among these pharmaceuticals, azithromycin demonstrated the highest removal rates across all examined treatment systems, with the exception of WWTPs, while carbamazepine consistently exhibited the lowest removal efficiencies across various systems. The analysis showcases the diverse results in removal efficiency impacted by factors such as system configuration, operation specifics, and environmental circumstances. The findings emphasize the critical need for continued innovation and research, specifically recommending the integration of advanced oxidation processes (AOPs) with existing biological treatment methods to improve the breakdown of recalcitrant compounds like carbamazepine.Practitioner Points
Persistent pharmaceuticals harm aquatic ecosystems and human health.
Biological systems show varying pharmaceutical removal efficiencies.
Enhancing HRT and SRT improves removal but adds complexity and costs.
Tailored treatment approaches needed based on contaminants and conditions.
Magneto‐convective dynamics of silver‐molybdenum tetra sulphide hybrid nanofluid on rotating surfaces with ohmic heating
Authors: Panda Subhajit , Pattnaik P. K. , Mishra S. R. , Ontela Surender 
Published: November 2024

AbstractRotating surfaces are used as essential tools for certain engineering applications such as mixing processes, rolling mills, bearings and seals, etc. Rotating surfaces in engineering applications generate heat, and incompressible flows are often employed in cooling systems to maintain optimal operating temperatures. Leading researchers attempted a variety of approaches to figure out the many physical characteristics. In the present study, the hydromagnetic effect and the radiation‐induced rotational stretching/shrinking interface of a dissipative hybrid nanofluid are examined while accounting for joule heating. The hybrid water‐based solution which generates the nanofluid is composed of silver and molybdenum tetra sulphide particles. The implications of viscous dissipation, thermal radiation and also the heat source are all taken into account in the governing equations for flow and heat transmission, which are built using conservation laws. To observe particle form effects on the characteristics of a nanofluid the Hamilton–Crosser model is also take into consideration. A magnetic field is incorporated into the study in order to determine magnetohydrodynamics (MHD) influences the flow characteristics. The modelled problem equipped with aforesaid properties are transformed to ordinary for the suitable choice of similarity rules and then numerical technique is adopted to handle the governing equations. The influence of many features such as the shape factor, magnetic field, and joule, are carefully examined in the study.
Numerical analysis of MHD flow in coaxial stretching and rotating cylinders with viscous effect
Authors: Bilal Muhammad , Khadim Sabahat , Mehmood Yasir 
Published: November 2024

AbstractThe effects of viscous force on magnetohydrodynamic flow in coaxial cylinders are discussed in this article. The inner cylinder stretches linearly along the axis, while the outer cylinder rotates with some fixed angular velocity. The movement of the fluid between these concentric cylinders depends on the stretching of the inner cylinder and the outer cylinder's rotation. Understanding this type of flow is crucial for applications in engineering and industrial processes, such as magnetic materials processing and fluid transport in rotating machinery. The inner cylinder's surface is also considered slippery, that is, the first order slip condition is incorporated on the internal cylinder surface. The impact of viscous dissipation is also calculated in the current study. After using suitable transformations, we turn mass conservation, Navier‐stokes, and energy equations into dimensionless ordinary differential equations. Meanwhile, the numerical solutions of these equations are conducted via the shooting method. The numerical outcomes are graphically presented by varying the values of some certain parameters like the curvature parameter, the gap between the cylinders, the magnetic parameter, the slip parameter, and so forth. It is noted that the expanding gap size enhances the velocity of the fluid, accompanied by a rise in the fluid temperature. Additionally, the findings indicate that cylinders with a smaller gap exhibit a higher heat flux rate. The novelty of this work lies in the combined effects of viscous dissipation, slip conditions, and MHD on flow and heat transfer, offering insights beyond what has been previously explored in the literature.
Constraints for twist-two alien operators in QCD
Authors: Falcioni G. , Herzog F. , Moch S. , Van Thurenhout S. 
Published: November 2024

Abstract
Parton evolution equations in QCD are controlled by the anomalous dimensions of gauge-invariant twist-two spin-N quark and gluon operators. Under renormalization, these mix with gauge-variant operators of the same quantum numbers, referred to as alien operators. Our work addresses the systematic study of these alien operators at arbitrary spin N, using generalized BRST symmetry relations to derive their couplings and Feynman rules at all values of N. We observe how the all-N structure of the generalized (anti-)BRST constraints relates the couplings of alien operators with n + 1 gluons to those with n gluons. Realizing a bootstrap, we present all one-loop results necessary for performing the operator renormalization up to four loops in QCD.
Weak cosmic censorship with excited scalar fields and bound on charge-to-mass ratio
Authors: Cui Si-Yuan , Fang Tie-Feng , Wang Yong-Qiang 
Published: November 2024

Abstract
Recent study in [1] discovered that introducing a massive charged scalar field and requiring the Weak Gravity Conjecture (WGC) to hold can eliminate a class of Weak Cosmic Censorship Conjecture (WCCC) counterexamples in anti-de Sitter spacetime, indicating a potential connection between WCCC and WGC. In this paper, we extend the study to the case of excited-state scalar fields, and numerically construct the static solutions of excited massive charged scalar fields coupled to the Einstein-Maxwell field in four dimensional spacetime with asymptotically anti-de Sitter boundary conditions. In the absence of scalar field, there is a class of counterexamples to cosmic censorship. However, after adding the scalar field with sufficiently large charge, the original counterexamples can be removed and cosmic censorship is preserved. We find this conclusion also applies to the excited-state of scalar field. There is a minimum value $$ {q}_c^{\textrm{bound}} $$

q
c
bound

. When the charge of the excited scalar field is larger than this minimum value, for sufficiently large boundary electric amplitude a, there will not appear a region with arbitrarily large curvature. That means there exists lower bound on the charge for excited state fields which protects cosmic censorship from being violated.