bluuebunny/crossref_metadata_2025_split huggingface dataset:
Combined experimental/computational aspects for the molecular interaction of empagliflozin with bovine serum albumin: Quantification and application to human plasma
Authors: Hosny Noha M. , GadAllah Mohamed I. , Qayed Wesam S. 
Published: May 2023

AbstractEmpagliflozin (EMP) is an oral antihyperglycemic agent for type 2 diabetic patients. The molecular binding of EMP to bovine serum albumin (BSA) was elucidated by a combined experimental/computational approach to fulfil the pharmacokinetics and pharmacodynamics gaps of the cited drug for further development. Fluorescence, synchronous, and three‐dimensional fluorescence spectroscopy verified that EMP quenched BSA native fluorescence through a dual static/dynamic mechanism that was further supported by Fӧrster resonance energy transfer and ultraviolet absorption spectroscopy. Fourier transform infrared spectroscopy revealed the conformational variations in BSA secondary structure induced by EMP. Thermodynamic properties of the BSA–EMP complex were also investigated, and the hydrophobic interactions' role in the binding process was demonstrated by the computed enthalpy (ΔH = 6.558 kJ mol−1) and entropy (ΔS = 69.333 J mol−1 K−1). Gibbs free energy (ΔG) values were negative at three distinct temperatures, illuminating the spontaneity of this interaction. In addition, molecular docking studies depicted the optimal fitting of EMP to BSA on Site I (sub‐domain IIA) through three hydrogen bonds. Additionally, and based on the quenching effect of EMP on BSA fluorescence, this study suggests a simple validated spectrofluorometric method for the quantitation of the studied drug in bulk form and human plasma samples with reasonable recoveries (96.99–103.10%).
Development of porous calcite structure from industrial waste for efficient adsorbent for protein
Authors: Khalid Zubair , Oh Jae‐Min 
Published: May 2023

AbstractPorous adsorbent (PA) with high specific surface area and calcite surface was prepared from an industrial waste, electric arc furnace oxidizing slag (EOS). As the EOS is composed of silica and metal oxide nanoparticle like CaO, MgO, and so on, the metal oxide parts were selectively dissolved by acid treatment. The remained silica part exhibited porous structure due to the assembly of nanoparticles. Then, calcite was developed on the silica surface by simply titrating the silica framework with carbonate under basic condition. According to the x‐ray diffraction pattern and scanning electron microscopy, we could hypothesize that the EOS had dense texture of amorphous nanoparticles. On the other hand, the PA had well‐crystallized calcite particles with sufficient interparticle pores. The zeta potential of EOS shifted to positive region upon transformation to PA, possibly due to the change in surface‐exposed moiety from silica to calcite. The albumin adsorption profiled exhibited that the PA had very high protein adsorption capacity up to 3.33 mg‐protein/mg‐adsorbent at 5 mg/L of protein concentration, while the EOS itself did not show meaningful adsorption.
Use of single analytic tool to quantify both absolute N‐glycosylation and glycan distribution in monoclonal antibodies
Authors: Mao Leran , Schneider James W. , Robinson Anne S. 
Published: May 2023

AbstractRecombinant proteins represent almost half of the top selling therapeutics—with over a hundred billion dollars in global sales—and their efficacy and safety strongly depend on glycosylation. In this study, we showcase a simple method to simultaneously analyze N‐glycan micro‐ and macroheterogeneity of an immunoglobulin G (IgG) by quantifying glycan occupancy and distribution. Our approach is linear over a wide range of glycan and glycoprotein concentrations down to 25 ng/mL. Additionally, we present a case study demonstrating the effect of small molecule metabolic regulators on glycan heterogeneity using this approach. In particular, sodium oxamate (SOD) decreased Chinese hamster ovary (CHO) glucose metabolism and reduced IgG glycosylation by 40% through upregulating reactive oxygen species (ROS) and reducing the UDP‐GlcNAc pool, while maintaining a similar glycan profile to control cultures. Here, we suggest glycan macroheterogeneity as an attribute should be included in bioprocess screening to identify process parameters that optimize culture performance without compromising antibody quality.
Support for religious minorities' rights among (non)religious national majority group members: A motivational approach to worldviews
Authors: Renvik Tuuli Anna , Eskelinen Viivi , Kunst Jonas , Jetten Jolanda , van der Noll Jolanda , Rohmann Anette , Jasinskaja‐Lahti Inga 
Published: May 2023

AbstractIncreasing religious diversity caused by immigration is often perceived as a threat to national majority members' (non)religious worldviews. However, defensive reactions to diversity are not inevitable. Building on the social identity approach and motivated identity construction theory, we argue that (non)religious worldviews that satisfy motivational needs may promote support for religious minorities' rights. We tested this hypothesis in a sample of 1,499 national majority group members in four countries with Christian traditions (Australia, Finland, Germany, and Norway). Participants reported their adherence to a (non)religious worldview in terms of their (dis)belief in God, and also the extent to which their worldview satisfied their needs for belonging, continuity, and meaning in life. The more religious worldview was perceived to satisfy these motives, the more religious majority group members supported religious minorities' rights. Worldview motive satisfaction was not associated with support for religious minorities' rights among the non‐religious. In addition, perceived diversity threat was associated with weaker support for minority rights, but again, this negative effect of threat was less evident among religious participants whose religious worldview satisfied their needs for belonging, continuity, and meaning. We conclude that communities based on a shared (religious) worldview should invest in fulfilling the motivational needs of their members, to foster interreligious solidarity. Please refer to the Supplementary Material section to find this article's Community and Social Impact Statement.
Emotionally intelligent virtual tour guide in handling group conflicts: Effect on user outcomes
Authors: Li Qing , Liu Tingting , Liu Zhen , Chai Yanjie 
Published: May 2023

AbstractAn effective virtual agent can serve humans complete task‐based work efficaciously and manage interpersonal relationships with humans judiciously. This article investigates the effectiveness of emotional intelligence (EI) of a virtual agent taking over the role of a virtual tour guide (VTGuide) in a desktop application when witnessing a personal conflict between a human user and two virtual agents participating in the tour (the human user was ignored by the agents). A within‐subject experiment is conducted to verify the validity of EI. Participants rate VTGuides (with or without EI) on conflict handling and report their feelings during the interaction. In addition, objective behavioral data of users are recorded, including facial expressions and textual sentiment, to assess the perception of rapport. The results show that an emotionally intelligent VTGuide performs an agreeable behavior system (e.g., nodding, eye contact, friendly facial expressions), comforting verbal strategy (e.g., distracting attention, mediating between conflicting parties), and positive paralinguistic cues (e.g., smiling textual emojis). It can effectively mitigate intra‐group conflicts and maintain interpersonal relationships. Thus, demonstrating a stronger sense of EI can better transmit engagement, interest, understanding, and emotional feedback in complex relationships.
In Vitro, In Silico, ADME and Theoretical Analysis of Mn(II) and Co(II) Complexes Derived from Methyl‐(Z)‐N′‐Carbamothioylcarbamohydrazonate Schiff Base Ligand
Authors: Alka  , Vishvakarma Vijay K. , Yadav Sandeep , Singh Prashant , Jain Pallavi 
Published: May 2023

AbstractMn(II) and Co(II) complexes of methyl‐(Z)−N′‐carbamothioylcarbamohydrazonate Schiff base ligand were synthesized. The ligand and metal salts were taken in 2 : 1 stoichiometric ratio. All the synthesized complexes were characterized using elemental analysis, molar conductance, magnetic moment and various spectroscopic techniques (FT‐IR, UV/VIS, EPR) techniques. Elemental and spectroscopic results verified bidentate donor nature of the ligand and octahedral geometry of all the complexes. The non‐electrolytic nature of Mn(II) and Co(II) complexes were suggested by conductivity data analysis. In vitro antibacterial (E. coli and S. aureus) and antifungal (C. albicans and C. tropicalis) screening were achieved by employing agar well diffusion method which revealed better antimicrobial activity of Co(II) complexes than Mn(II) complexes. In silico SwissADME study predicted the drug‐likeness probability of ligand and complexes. The interaction of two bacterial proteins (E. coli and S. aureus) with compounds was also analyzed using molecular docking study, which corroborate the in vitro analysis.
Comparative Study on Phenolic Profile and Biological Activities of the Aerial Parts of Sinapis pubescens L. subsp. pubescens (Brassicaceae) Wild from Sicily (Italy)
Authors: Arena Paola , Miceli Natalizia , Marino Andreana , Davì Federica , Cavò Emilia , Spadaro Vivienne , Raimondo Francesco Maria , Cacciola Francesco , Laganà Vinci Roberto , Mondello Luigi , Taviano Maria Fernanda 
Published: May 2023

AbstractThis work aimed to investigate Sinapis pubescens subsp. pubescens spontaneously grown in Sicily (Italy) as new potential source of active metabolites; specifically, a comparative study on leaf, flower, and stem hydroalcoholic extracts was performed. Polyphenols were quantitatively determined by spectrophotometric methods and characterized by HPLC‐PDA/ESI‐MS; a total of 55 polyphenolic compounds were identified, highlighting considerably different qualitative‐quantitative profiles. The extracts showed antioxidant activity, evaluated by in vitro assays; particularly, the leaf extract displayed the best radical scavenging activity (DPPH test) and reducing power, while the flower extract showed the greatest chelating activity. The antimicrobial properties of the extracts were investigated against bacteria and yeasts by standard methods; no antimicrobial activity was found against the strains tested. The extracts resulted to be non‐toxic after preliminary toxicity evaluation by the Artemia salina lethality bioassay. The aerial parts of S. pubescens subsp. pubescens proved to be valuable sources of antioxidants for pharmaceutical and nutraceutical applications.
Percutaneous treatment of left circumflex coronary artery injury related to mitral valve surgery: Case series and systematic review of the literature
Authors: Benedetti Alice , Castaldi Gianluca , Poletti Enrico , Moroni Alice , Scott Benjamin , Convens Carl , Verheye Stefan , Vermeersch Paul , Agostoni Pierfrancesco , Zivelonghi Carlo 
Published: May 2023

AbstractLeft circumflex coronary artery (LCx) injury related to mitral valve surgery is a rare complication. The best treatment option is not defined, and percutaneous coronary intervention (PCI) may represent an effective treatment to avoid prolonged myocardial ischemia. To evaluate feasibility and efficacy of PCI treatment, all records of LCx injury related to mitral valve surgery and treated with PCI were included after a systematic PubMed searching. Moreover, we retrospectively analyzed our single‐center PCI database and patients fulfilling the inclusion criteria were included. Patients undergoing transcatheter mitral valve intervention, non‐mitral valve surgery, conservatively or surgically treated after LCx injury were excluded. Data about patient characteristics, procedural details, PCI success, and in‐hospital mortality were collected. Fifty‐six patients were included, 58.9% were male (n = 33) and the median age was 60.5 years (IQR = 21.75). The majority had left dominant or codominant coronary system (62.2%,n = 28 and 15.6%,n = 7, respectively). Clinical manifestations ranged from hemodynamic stability (21.1%,n = 8) to hemodynamic instability (42.1%,n = 16) and cardiac arrest (18.4%,n = 7). On ECG, 23.5% of patients (n = 12) presented ST‐segment depression, 58.8% (n = 30) ST‐segment elevation, 7.8% (n = 4) atrioventricular block, and 29.4% (n = 15) ventricular arrhythmias. Left ventricle dysfunction was present in 52.3% (n = 22) of patients and wall motion abnormalities in 71.4% (n = 30). PCI success rate was 82.1% (n = 46) and in‐hospital mortality 4.5% (n = 2). LCx injury related to mitral surgery is a rare complication characterized by an increased risk of mortality. PCI seems a feasible treatment option, still burdened by suboptimal results, probably related to the technical challenges posed by the surgical failure.
Implant rehabilitation of a posterior maxilla with 4‐mm long implants splinted to a 10‐mm long implant in a patient with osteopenia taking antiresorptive drugs: A 5‐year follow‐up case report
Authors: Povšič Katja , Oblak Čedomir , Dard Michel , Gašperšič Rok 
Published: May 2023

AbstractThe report describes the rehabilitation of a maxillary arch with limited bone volume in a 67‐year‐old female taking antiresorptives due to osteopenia. One 10‐mm and two extra‐short 4‐mm implants were inserted, and implant‐supported splinted crowns were fabricated. The 5‐year follow‐up showed stable bone levels, despite poor initial stability (ISQ: 14–51).
A rare case of bilateral renal angiomyolipoma: Radiological findings of tuberous sclerosis complex
Authors: Ali Sajjad , Lalani Ali Salim , Mukherjee Deblina , Hashmi Kayhan Nasir 
Published: May 2023

Key Clinical MessageRenal angiomyolipoma is a type of benign hamartoma that may occur sporadically or be associated with tuberous sclerosis complex. Due to their distinct appearance, CT, MRI, or sonography are typically used to diagnose AMLs.AbstractThe uncommon benign hamartoma known as renal angiomyolipoma (AML) linked with tuberous sclerosis has a poor prognosis and potentially fatal side effects. Due of their distinct appearance, computed tomography (CT), magnetic resonance imaging (MRI), or sonography are typically used to diagnose AMLs.
A case report of an extremely rare association of ankylosing spondylitis with pachydermoperiostosis
Authors: Gorial Faiq I. , Awadh Nabaa Ihsan , Hamzah Maryam A. 
Published: May 2023

Key Clinical MessageWe describe a case of a young man with features of pachydermoperiostosis and spondyloarthropathy. By describing this rarity, we aim to help build a database for future studies and construct a management plan that rheumatologists and clinicians can use.AbstractThis is the first case report in Iraq describing the combination of pachydermoperiostosis and ankylosing spondylitis. We report this interesting association in a 23‐year‐old male who presented with inflammatory back pain, coarse facial features, clubbing, signs of enthesitis, limitation of spine movement, and clinical and radiographic signs of sacroiliitis.
Synthesis of Bisubstrate Analogues for RNA Methylation Studies using two Transition‐Metal‐Catalyzed Reactions
Authors: Coelho Dylan , Le Corre Laurent , Bartosik Karolina , Iannazzo Laura , Braud Emmanuelle , Ethève‐Quelquejeu Mélanie 
Published: May 2023

AbstractRNA methyltransferases (RNA MTases) are a family of enzymes that catalyze the methylation of RNA using the cofactor S‐adenosyl‐L‐methionine. While RNA MTases are promising drug targets, new molecules are needed to fully understand their roles in disease and to develop effective drugs that can modulate their activity. Since RNA MTases are suitable for bisubstrate binding, we report an original strategy for the synthesis of a new family of m6A MTases bisubstrate analogues. Six compounds containing a S‐adenosyl‐L‐methionine (SAM) analogue unit covalently tethered by a triazole ring to the N‐6 position of an adenosine were synthesized. A procedure using two transition‐metal‐catalyzed reactions was used to introduce the α‐amino acid motif mimicking the methionine chain of the cofactor SAM. First, a copper(I)‐catalyzed alkyne‐azide iodo‐cycloaddition (iCuAAC) reaction afforded the 5‐iodo‐1,4‐disubstituted‐1,2,3‐triazole which was functionalized by palladium‐catalyzed cross‐coupling to connect the α‐amino acid substituent. Docking studies of our molecules in the active site of the m6A ribosomal MTase RlmJ show that the use of triazole as a linker provides additional interactions and the presence of the α‐amino acid chain stabilizes the bisubstrate. The synthetic method developed here enhances the structural diversity of bisubstrate analogues to explore the active site of RNA modification enzymes and to develop new inhibitors.
Organic Afterglow Nanoparticles in Bioapplications
Authors: Shen Hengxin , Liao Shiyi , Li Zhe , Wang Youjuan , Huan Shuangyan , Zhang Xiao‐Bing , Song Guosheng 
Published: May 2023

AbstractOrganic afterglow nanoparticles are unique optical materials that emit light long after cessation of excitation. Due to their advantages of no need for real‐time light excitation, avoiding autofluorescence, low imaging background, high signal‐to‐background ratio, deep tissue penetration, and high sensitivity, afterglow imaging technology has been widely used in cell tracking, biosensing, cancer diagnosis, and cancer therapy, which provides an effective technical method for the acquisition of molecular information with high sensitivity, specificity and real‐time at the cellular and living level. In this review, we summarize and illustrate the recent progress of organic afterglow imaging, focusing on the mechanism of organic afterglow materials and their biological application. Furthermore, we also discuss the potential challenges and the further directions of this field.
Enantioselective binding of carvedilol to human serum albumin and alpha‐1‐acid glycoprotein
Authors: Toma Camelia‐Maria , Imre Silvia , Farczadi Lenard , Ion Valentin , Marc Gabriel 
Published: May 2023

AbstractCarvedilol, a highly protein‐bound beta‐blocker, is used in therapy as a racemic mixture of its two enantiomers that exhibit different pharmacological activity. The aim of this study was to evaluate the stereoselective nature of its binding to the two major plasma proteins: albumin and alpha‐1‐acid glycoprotein. The determination of the plasma protein‐binding degree for carvedilol and its enantiomers was achieved using ultrafiltration for the separation of the free fraction, followed by LC‐MS/MS quantification, using two different developed and validated methods in terms of stationary phase: achiral C18 type and chiral ovomucoid type. Furthermore, molecular docking methods were applied in order to investigate and to better understand the mechanism of protein‐binding for S‐(−)‐ and R‐(+)‐carvedilol. A difference in the binding behavior of the two enantiomers to the plasma proteins was observed when taken individually, with R‐(+)‐carvedilol having a higher affinity for albumin and S‐(−)‐carvedilol for alpha‐1‐acid glycoprotein. However, in the case of the racemic mixture, the binding of the S enantiomer to alpha‐1‐acid glycoprotein seemed to be influenced by the presence of its antipode, although no such influence was observed in the case of albumin. The results raise the question of a binding competition between the two enantiomers for alpha‐1‐acid glycoprotein.
Rational Design and Cellular Synthesis of Proteins with Unconventional Chemical Topology
Authors: Li Tianzuo , Zhang Fan , Fang Jing , Liu Yajie , Zhang Wen‐Bin 
Published: May 2023

Comprehensive SummaryChemical topology refers to the three‐dimensional arrangement (i.e., connectivity and spatial relationship) of a molecule's constituent atoms and bonds. The molecular mechanism for translation defines the linear configuration of all nascent proteins. Nontrivial protein topology arises only upon post‐translational processing events and often imparts functional benefits such as enhanced stability, making topology a unique dimension for protein engineering. Utilizing the assembly‐reaction synergy, our group has developed several methods for the effective and convenient cellular synthesis of a variety of topological proteins, such as lasso proteins, protein rotaxanes, and protein catenanes. The work opens the access to new protein classes and paves the road toward illustrating the topological effects on structure‐function relationship of proteins, which lays solid foundation for exploring topological proteins’ practical application.What is the most favorite and original chemistry developed in your research group?Cellular synthesis of artificial topological proteins using genetically programmed post‐translational cascade events.How do you get into this specific field?I was trained as a polymer chemist and always dream of accomplishing full control over macromolecules’ length, sequence, stereochemistry, and topology. I got to learn about how nature uses polymer chemistry during my postdoc study at Caltech and was amazed by the delicate cellular machinery for making biopolymers. However, the rigorous template polymerization mechanism also defines the linear configuration of DNA, RNA, and protein. Inspired by my experience in supramolecular chemistry and genetically encoded click chemistry, I proposed the use of “assembly‐reaction” synergy to make nonlinear proteins. By pre‐programming information regarding assembly and reaction into the precursor protein's gene, the nascent linear protein knows what to do and undergoes a series of cascade events to transform into various chemical topologies. I enjoy this interdisciplinary approach in tackling a long‐standing challenge.How do you supervise your students?Recognize that students are different. Start from a small project and finish it. Be rigorous on science, but flexible on routines. Give them sufficient freedom to explore, yet not too much to get lost. Open to debate and cultivate critical thinking. Always ready to help. Try to be a role model by acts, not words.What is the most important personality for scientific research?Curiosity, courage, persistence, and optimism.What are your hobbies?Reading and hiking.If you have anything else to tell our readers, please feel free to do so.There is no real boundary between scientific disciplines. They are often set by our training and mindsets. It often requires tremendous efforts to break such boundaries in order to advance science.
Subnanomolar Cathepsin S Inhibitors with High Selectivity: Optimizing Covalent Reversible α‐Fluorovinylsulfones and α‐Sulfonates as Potential Immunomodulators in Cancer
Authors: Fuchs Natalie , Meta Mergim , Lantzberg Bellinda , Bros Matthias , Ling Kuan Seah , Weil Tanja , Schirmeister Tanja 
Published: May 2023

AbstractThe cysteine protease cathepsin S (CatS) is overexpressed in many tumors. It is known to be involved in tumor progression as well as antigen processing in antigen‐presenting cells (APC). Recent evidence suggests that silencing CatS improves the anti‐tumor immune response in several cancers. Therefore, CatS is an interesting target to modulate the immune response in these diseases. Here, we present a series of covalent‐reversible CatS inhibitors based on the α‐fluorovinylsulfone and ‐sulfonate warheads. We optimized two lead structures by molecular docking approaches, resulting in 22 final compounds which were evaluated in fluorometric enzyme assays for CatS inhibition and for selectivity towards the off‐targets CatB and CatL. The most potent inhibitor in the series has subnanomolar affinity (Ki=0.08 nM) and more than 100,000‐fold selectivity towards cathepsins B and L. These new reversible and non‐cytotoxic inhibitors could serve as interesting leads to develop new immunomodulators in cancer therapy.