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predicting Chemical Immunotoxicity through Data-Driven QSAR Modeling of Aryl Hydrocarbon Receptor Agonism and Related Toxicity Mechanisms

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Environment & Health 2024年第7期2卷 474-485页

作者： Nada J.Daood Daniel p.russo Elena Chung Xuebin Qin Hao Zhu predicting Chemical Immunotoxicity through Data-Driven QSAR Modeling of Aryl Hydrocarbon Receptor Agonism and Related Toxicity Mechanisms Department of Chemistry and Biochemistry Rowan UniversityGlassboroNew Jersey 08028United States Center for Biomedical Informatics and Genomics Tulane University School of MedicineNew OrleansLouisiana 70112United States Tulane National primate Research Center Tulane University School of MedicineCovingtonLouisiana 70433United States

Computational modeling has emerged as a time-saving and cost-effective alternative to traditional animal testing for assessing chemicals for their potential ***,few computational modeling studies for immunotoxicity were reported,with few models available for predicting toxicants due to the lack of training data and the complex mechanisms of *** this study,we employed a data-driven quantitative structure–activity relationship(QSAR)modeling workflow to extensively enlarge the limited training data by revealing multiple targets involved in *** this end,a probe data set of 6,341 chemicals was obtained from a high-throughput screening(HTS)assay testing for the activation of the aryl hydrocarbon receptor(AhR)signaling pathway,a key event leading to *** this probe data set against pubChem yielded 3,183 assays with testing results for varying proportions of these 6,341 compounds.100 assays were selected to develop QSAR models based on their correlations to AhR *** individual QSAR models were built for each assay using combinations of four machine-learning algorithms and three molecular fingerprints.5-fold cross-validation of the resulting models showed good predictivity(average CCR=0.73).A total of 20 assays were further selected based on QSAR model performance,and their resulting QSAR models showed good predictivity of potential immunotoxicants from external *** study provides a computational modeling strategy that can utilize large public toxicity data sets for modeling immunotoxicity and other toxicity endpoints,which have limited training data and complicated toxicity mechanisms.

关键词： Immunotoxicity QSAR Machine learning Aryl hydrocarbon receptor Data mining

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Activating Ru in the pyramidal sites of Ru_(2)p-type structures with earth-abundant transition metals for achieving extremely high HER activity while minimizing noble metal content

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Carbon Energy 2024年第9期6卷 80-92页

作者： Sayed M.El-Refaei patrícia A.russo Thorsten Schultz Zhe-Ning Chen patrick Amsalem Norbert Koch Nicola pinna Department of Chemistry and the Center for the Science of Materials Berlin Humboldt-Universität zu BerlinBerlinGermany Max-planck-Institut für Chemische Energiekonversion Mülheim an der RuhrGermany Institut für physik and Center for the Science of Materials Berlin Humboldt-Universität zu BerlinBerlinGermany Helmholtz-Zentrum Berlin für Materialien und Energie GmbH BerlinGermany State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhouChina

Rational design of efficient pH-universal hydrogen evolution reaction catalysts to enable large-scale hydrogen production via electrochemical water splitting is of great significance,yet a challenging ***,Ru atoms in the Ru_(2)p structure were replaced with M=Co,Ni,or Mo to produce M_(2-x)Ru_(x)p *** metals show strong site preference,with Co and Ni occupying the tetrahedral sites and Ru the square pyramidal sites of the CoRup and NiRup Ru_(2)p-type *** presence of Co or Ni in the tetrahedral sites leads to charge redistribution for Ru and,according to density functional theory calculations,a significant increase in the Ru d-band *** a result,the intrinsic activity of CoRup and NiRup increases considerably compared to Ru_(2)p in both acidic and alkaline *** effect is not observed for MoRup,in which Mo prefers to occupy the pyramidal *** particular,CoRup shows state-of-the-art activity,outperforming Ru_(2)p with pt-like activity in 0.5 M H_(2)SO_(4)(η10=12.3 mV;η100=52 mV;turnover frequency(TOF)=4.7 s^(-1)).It remains extraordinarily active in alkaline conditions(η10=12.9 mV;η100=43.5 mV)with a TOF of 4.5 s^(-1),which is 4x higher than that of Ru_(2)p and 10x that of pt/*** increase in the Co content does not lead to drastic loss of activity,especially in alkaline medium,where,for example,the TOF of Co_(1.9)Ru_(0.1)p remains comparable to that of Ru_(2)p and higher than that of pt/C,highlighting the viability of the adopted approach to prepare cost-efficient catalysts.

关键词： electrocatalysis ruthenium phosphide transition metal phosphonates

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Ultralong hydroxyapatite-based forward osmosis membrane for freshwater generation

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Frontiers of Chemical Science and Engineering 2024年第9期18卷 37-49页

作者： Mohamed Gamal Gomaa Hamdy Maamoun Abdel-Ghafar Francesco Galiano Francesca russo Alberto Figoli El-Sayed Ali Abdel-Aal Abdel-Hakim Taha Kandil Bahaa Ahmed Salah Central Metallurgical Research and Development Institute(CMRDI) 11421 CairoEgypt Chemistry Department Faculty of ScienceHelwan University11795 CairoEgypt Institute on Membrane Technology(CNR-ITM) 87036 RendeItaly

Increasing global water shortages are accelerating the pace of membrane manufacturing,which generates many environmentally harmful *** challenges need a radical rethink of developing innovative membranes that can address freshwater production without generating environmentally harmful *** work utilized the synthesized ultra-long hydroxyapatite(UHA)by the solvothermal method using the green solvent oleic acid in preparing UHA-based forward osmosis *** membranes were developed using different loading ratios of graphene oxide(GO)by vacuum-assisted filtration *** prepared GO/UHA membranes were identified using X-ray diffraction,scanning electron microscope,Fourier-transform infrared spectroscopy,and X-ray photoelectron *** contact angle and pore size distribution were determined for the obtained GO/UHA *** obtained hierarchical porous structure in the prepared membranes with interconnected channels results in a stable water flux with reverse salt *** best water flux rate of 42±2 L·m^(–2)·h^(–1)was achieved using the 50 mg GO/UHA membrane,which is 3.3 times higher than the pristine membrane,and a reverse salt flux of 67 g·m^(-2)·h^(–1).The obtained results showed a promising capability of a new generation of sustainable inorganic-based membranes that can be utilized in freshwater generation by energy-efficient techniques such as forward osmosis.

关键词： forward osmosis ultra-long hydroxyapatite graphene oxide inorganic-based membrane

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Lighting up aggregate emission of perylene diimide by leveraging polymerization-mediated through-space charge transfer and π-π stacking

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Science China Chemistry 2024年

作者： Suiying Ye Désirée Füglistaller Tian Tian Anjay Manian Sudhir Kumar Celine Nardo Andrew J.Christofferson Salvy p.russo Chih-Jen Shih Jean-Christophe Leroux Yinyin Bao Institute of pharmaceutical Sciences Department of Chemistry and Applied Biosciences ETH Zurich Vladimir-Prelog-Weg 3 Institute for Chemical and Bioengineering Department of Chemistry and Applied Biosciences ETH Zurich Vladimir-Prelog-Weg 1-5 ARC Centre of Excellence in Exciton Science School of Science RMIT University School of Science STEM College RMIT University

The molecular engineering of fluorescent organic/polymeric materials, specifically those emitting in the deep red to near-infrared spectrum, is vital for advancements in optoelectronics and biomedicine. perylene diimide(pDI), a well-known fluorescent scaffold, offers high thermal and photophysical stability but suffers from fluorescence quenching in solid or aggregate states due to intense π-π interactions. To mitigate this, simple and versatile methods for strong pDI aggregate emission without extensive synthetic demands are highly desirable but still lacking. Here, we report a straightforward strategy to enhance the solid-state emission of pDI by introducing certain degree of through-space charge transfer(TSCT) via controlled radical polymerization,which can efficiently distort the typical face-to-face pDI stacking, enabling greatly enhanced deep red emission. This is achieved by growing electron-donating star-shape styrenic(co)polymers from a multidirectional electron-accepting pDI initiator. The incorporation of polycyclic aromatic monomers further shifted the emission into the near-infrared region, albeit with a reduced intensity. Overall, the emission of the pDI-based TSCT polymers can be systematically manipulated by leveraging the balance between pDI stacking and the TSCT degree, as confirmed by both experimental study and theoretical calculations. Our approach circumvents complex synthetic procedures, offering highly emissive materials with large Stokes shifts and showing broad potential for optoelectronic technology.

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Intraplaque injections of hyaluronic acid for the treatment of stable-phase peyronie’s disease:a retrospective single-center experience

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Asian Journal of Andrology 2024年第3期26卷 268-271页

作者： Simone Cilio Roberto La Rocca Giuseppe Celentano Claudio Marino Massimiliano Creta Gianluigi Califano Celeste Manfredi Giorgio Ivan russo Afonso Morgado Marco Falcone Marco Capece YAU Working Group Sexual and Reproductive Health Department of Neurosciences Reproductive Sciences and OdontostomatologyUrology UnitUniversity of Naples“Federico II”Naples 80131Italy Urology Unit Department of WomenChild and General and Specialized Surgery“Luigi Vanvitelli”UniversityNaples 80131Italy Urology Section Department of SurgeryUniversityof CataniaCatania 95131Italy Department of Urology Centro Hospitalar Universitário São JoãoPorto 4200-319Portugal Urology Clinic-A.O.U.“Cittàdella Salute edella Scienza”-Molinette Hospital University of TurinTurin 10100Italy 不详

peyronie’s disease(pD)is a condition of penile connective tissue affecting up to 10%of men *** the complexity ofits management,nonsurgical treatments,such as intraplaque injections,are gaining *** current literature shows dataon the efficacy of intraplaque injections of hyaluronic acid(HA)mainly in acute-phase ***,data on injections of HA instable-phase pD are *** for this retrospective study were derived from a prospectively maintained database of privatepatients presenting at a private medical practice affiliated to the University of Naples“Federico II”(Naples,Italy)with stable-phasepD between January 2020 and March *** underwent a standard protocol of three injections,each administered at atwo-week *** the intervals,patients performed vacuum device therapy,penile stretching,and modeling *** compiled the peyronie’s Disease Questionnaire(pDQ)and Global Assessment of peyronie’s Disease(GApD)at baselineand 2 weeks after the third injection.A penile Doppler ultrasound was performed 2 weeks after the last injection to record thefinal ***,we recruited 62 patients with stable-phase pD and a mean(±standard deviation[s.d.])curvature of52.7°(±9.7°).After 6 weeks,eight(12.9%)patients did not experience any curvature *** remaining 54 patientshad a final mean(±s.d.)curvature of 40.3°(±9.1°)with ppared to that before *** found improvement inall pDQ domains(all p≤0.01),and 50(80.6%)patients reported subjective improvement of the penile curvature according to *** conclusion,we demonstrated that after three injections of HA administered according to the adopted protocol,patientswith stable-phase pD could experience significant improvements in penile curvature,and physical and psychological consequencesof the disease without significantly relevant side effects.

关键词： hyaluronic acid intraplaque injection peyronie’s disease stable-phase therapy

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Did pediatric drug development advance epilepsy treatment in young patients?It is time for new research goals

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World Journal of Methodology 2024年第2期14卷 65-74页

作者： Earl B Ettienne Emilio russo pasquale Striano Jane M Grant-Kels Klaus Rose College of pharmacy Howard University College of PharmacyWashingtonDC 20059United States Department of Health Sciences School of MedicineRussoUniversity"Magna Graecia"of CatanzaroCatanzaro 88100Italy IRCCS Istituto Giannina Gaslini Genova 16148Italy Department of Dermatology University of Connecticut Health CenterFarmingtonCT 06032United States klausrose Consulting Pediatric Drug Development and moreMedical ScienceCH-4125 RiehenSwitzerland

Modern drugs have changed epilepsy,which affects people of all ***,for young people with epilepsy,the framework of drug development has *** the wake of the thalidomide catastrophe,the misconception emerged that for peopleparate proof of efficacy and safety,overall called"pediatric drug development".For ASMs,this has changed to some *** now accept that ASMs are effective inpolation of efficacy,"as if minors were another *** a result,some of the pediatric clinical epilepsy research over the past decades was *** more importantly,this has hampered research on meaningful research *** do not need to confirm that ASMs work before as they do after the 18th ***,we need to learn how to prevent brain damage in young patients by preventing seizures and optimize ASMs’*** we discuss how to proceed in this endeavor.

关键词： Epilepsy pediatric drug development Therapeutic orphans Antiseizure medications pediatric investigation plan Clinical pharmacology

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New Janus structure photocatalyst having widely tunable electronic and optical properties with strain engineering

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Journal of Materials Science & Technology 2023年第24期155卷 142-147页

作者： Sri Kasi Matta Ting Liao Salvy p russo Center for Computational Sciences University of Tsukuba Japan ARC Centre of Excellence in Exciton Science School of Science RMIT University Melbourne 3000 Australia School of Mech. Medical & Process Engineering Queensland University of Technology Gardens Point Campus Brisbane Queensland Australia

photoelectrochemical water splitting using solar energy,generating oxygen and hydrogen is one of the clean fuel production *** by surface-dependent characteristics of Janus structures,a newly designed Janus monolayer Silicon phosphorous Arsenide(SipAs)was analyzed with Density Functional Theory(DFT)*** exchange-correlation functional(HSE06)combined with Wannier90-based analysis for electronic and optical properties of SipAs reveals that it can act as a *** show an indirect bandgap of 1.88 eV,absorbing visible light range is 350 to 500 *** phonon spectrum confirms dynamic *** exciton binding energy is computed with GW/BSE *** electronic band edge positions are at-5.75 and-4.43 eV,perfectly straddling the water redox *** the strain application modifies the bandgap and also non-homogenously widens the absorption band.A novel range of photocatalyst designs with Group IV-V elements with great promise for water-splitting,photovoltaic,and narrow bandgap semiconductor(optoelectronics)applications may be feasible.

关键词： Solar water-splitting Janus structure Density functional theory Strain engineering Optical and electronic property tuning Optoelectronic

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possible viral agents to consider in the differential diagnosis of blepharoconjunctivitis

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World Journal of Virology 2024年第4期13卷 120-134页

作者： Mutali Musa Babatunde Ismail Bale Ayuba Suleman Gladness Aluyi-Osa Ekele Chukwuyem FabianaD’Esposito Caterina Gagliano Antonio Longo Andrea russo Marco Zeppieri Department of Optometry University of BeninBenin 300283Nigeria Department of Ophthalmology Africa Eye Laser Centre LtdBenin 300105Nigeria Department of Ophthalmology Centre for Sight Africa LtdNkpor 434212Nigeria Imperial College Ophthalmic Research Group Unit Imperial CollegeLondon NW15QHUnited Kingdom GENOFTA srl Via A.Balsamo93Naples 80065Italy Department of Medicine and Surgery University of Enna"Kore"Catania 94100Italy Eye Clinic Catania University San Marco HospitalCatania 95121Italy Department of Ophthalmology University Hospital of CataniaCatania 95123Italy Department of Ophthalmology University Hospital of UdineUdine 33100Italy

BACKGROUND Blepharoconjunctivitis poses a diagnostic challenge due to its diverse etiology,including viral *** can be acute or chronic,selflimiting,or needing medical *** To review possible viral agents crucial for accurate differential diagnosis in cases of *** The pubMed database was searched for records relating to viral *** search string generated was“("virally"[All Fields]OR"virals"[All Fields]OR"virology"[MeSH Terms]OR"virology"[All Fields]OR"viral"[All Fields])AND"Blepharoconjunctivitis"[All Fields]".RESULTS A total of 24 publications were generated from the search *** lists from each relevant article were also searched for more information and included in this *** etiologies such as adenovirus,herpes simplex virus(HSV),varicella-zoster virus(VZV),and Epstein-Barr virus(EBV)are frequently *** infections manifest with follicular conjunctivitis and preauricular lymphadenopathy,often presenting as epidemic *** and VZV infections can result in herpetic keratitis and may exhibit characteristic dendritic corneal ***,although less common,can cause unilateral or bilateral follicular conjunctivitis,particularly in immunocompromised *** potential viral agents,such as enteroviruses and molluscum contagiosum virus,should also be considered,especially in pediatric *** prompt recognition of these viral etiologies is essential for appropriate management and prevention of ***,a thorough understanding of the clinical presentation,epidemiology,and diagnostic modalities is crucial for accurate identification and management of viral blepharoconjunctivitis.

关键词： Viral Blepharoconjunctivitis Herpes simplex virus Varicella-Zoster Epstein-Barr

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Insights into the kinetics–morphology relationship of 1-, 2-, and 3D TiNb_(2)O_(7) anodes for Li-ion storage

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Nano Research 2024年第4期17卷 2770-2780页

作者： Wenlei Xu Yaolin Xu Veronika Grzimek Andrea Martin Thorsten Schultz patrícia Arusso Yan Lu Norbert Koch Nicola pinna Department of Chemistry IRIS Adlershof and the Center for the Science of Materials BerlinHumboldt-Universität zu BerlinBrook-Taylor-Str.212489 BerlinGermany Department of Electrochemical Energy Storage Helmholtz-Zentrum Berlin für Materialien und EnergieHahn-Meitner-Platz 114109 BerlinGermany Institut für physik and IRIS Adlershof Humboldt-Universität zu BerlinBrook-Taylor-Str.212489 BerlinGermany Joint Research Group of Molecular Systems Helmholtz-Zentrum Berlin für Materialien und Energie12489 BerlinGermany

Understanding the influence of electrode material’s morphology on electrochemical behavior is of great significance for the development of rechargeable batteries,however,such studies are often limited by the inability to precisely control the morphology of electrode ***,nanostructured titanium niobium oxides(TiNb_(2)O_(7))with three different morphologies(one-dimensional(1D),two-dimensional(2D),and three-dimensional(3D))were synthesized via a facile microwave-assisted solvothermal *** influence of the morphological dimension of TiNb_(2)O_(7) as electrode material on the electrochemical performance in Li-ion batteries(LIBs)and the underlying correlation with the electrochemical kinetics were studied in detail.2D TiNb_(2)O_(7)(TNO-2D)shows a superior rate capability and cycling stability,associated with improved kinetics for charge transfer and Li-ion diffusion,compared to the 1D and 3D *** X-ray diffraction measurements reveal the structural stability and crystallographic evolution of TNO-2D upon lithiation and delithiation and correlate the Li-ion diffusion kinetics with the lattice evolution during battery charge and ***,carbon-coated TNO-2D achieves enhanced rate capability(205 mAh·g^(-1) at 50 C)and long-term cycling stability(87%after 1000 cycles at 5 C).This work provides insights into the rational morphology design of electrode materials for accelerated charge transfer and enhanced fast-charging capability,pushing forward the development of electrode materials for high-power rechargeable batteries in future energy storage.

关键词： morphological dimension electrochemical kinetics lithium-ion batteries TiNb_(2)O_(7) structural evolution

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Nano-confinement of biomolecules： Hydrophilic confinement promotes structural order and enhances mobility of water molecules

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Nano Research 2016年第2期9卷 273-281页

作者： Bachir Aoun Daniela russo Argonne National Laboratory Chicago IL 60439 USA CNR-IOM c/o Institut Laue-Langevin 38400 Grenoble France Institut Lumiere Matiere Universite de Lyon 69622 Lyon France

Molecular dynamics simulations have been used to investigate the confinement packing characteristics of small hydrophilic （N-acetyl-glycine-methylamide, Nagma） and hydrophobic （N-acetyl-leucine-methylamide, Nalma） biomolecules in large diameter single-wall carbon nanotubes （SWCNTs）. We find that hydrophilic biomolecules easily fill the nanotube and self organize into a geometrical configuration which reminds the water structural organization under SWCNT confinement. The packing of hydrophilic biomolecules inside the cylinder confines all water molecules in its core, which enhances their mobility. Conversely, hydrophobic biomolecules accommodate into the nanotubes with a trend for homogeneous filling, which generate unstable small pockets of water and drive toward a state of dehydration. These results shed light on key parameters important for the encapsulation of biomolecules with direct relevance for long-term storage and prevention of degradation.

关键词： nano-confinement protein folding hydration water carbon nanotube drug delivery

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