jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Aileen Bahl | Celine Ibrahim | Kristina Plate | Andrea Haase | Jörn Dengjel | Penny Nymark | Verónica I. Dumit
Source: Journal of Cheminformatics (article, 2023-03-19)
Field: Chemistry — Spectroscopy

PROTEOMAS: a workflow enabling harmonized proteomic meta-analysis and proteomic signature mapping Abstract Toxicological evaluation of substances in regulation still often relies on animal experiments. Understanding the substances’ mode-of-action is crucial to develop alternative test strategies. Omics methods are promising tools to achieve this goal. Until now, most attention was focused on transcriptomics, while proteomics is not yet routinely applied in toxicology despite the large number of datasets available in public repositories. Exploiting the full potential of these datasets is hampered by differences in measurement procedures and follow-up data processing. Here we present the tool PROTEOMAS, which allows meta-analysis of proteomic data from public origin. The workflow was designed for analyzing proteomic studies in a harmonized way and to ensure transparency in the analysis of proteomic data for regulatory purposes. It agrees with the Omics Reporting Framework guidelines of the OECD with the intention to integrate proteomics to other omic methods in regulatory toxicology. The overarching aim is to contribute to the development of AOPs and to understand the mode of action of substances. To demonstrate the robustness and reliability of our workflow we compared our results to those of the original studies. As a case study, we performed a meta-analysis of 25 proteomic datasets to investigate the toxicological effects of nanomaterials at the lung level. PROTEOMAS is an important contribution to the development of alternative test strategies enabling robust meta-analysis of proteomic data. This workflow commits to the FAIR principles (Findable, Accessible, Interoperable and Reusable) of computational protocols. Workflow ; Computer science ; Signature (topology) ; Data science ; Data mining ; Computational biology ; Database ; Biology Advanced Proteomics Techniques and Applications ; Genomics and Phylogenetic Studies ; Bioinformatics and Genomic Networks
Authors: Nawaf I. Alsenani
Source: Journal of Umm Al-Qura University for Applied Sciences (article, 2023-04-18)
Field: Chemistry — Organic Chemistry

Design, synthesis and antitumor activity of new naproxen based 1,2,4-triazole-Schiff base derivatives Chemistry ; Schiff base ; Naproxen ; Doxorubicin ; Triazole ; Combinatorial chemistry ; MTT assay ; In silico ; In vitro ; Lead compound ; Cytotoxicity ; Stereochemistry ; Biochemistry ; Organic chemistry ; Chemotherapy ; Biology ; Medicine Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Pieter Cnudde | Michel Waroquier | Véronique Van Speybroeck
Source: Catalysis Science & Technology (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates Structure–activity relations are constructed for predicting the stability of isobutene intermediates in zeolite catalysts. Carbenium ions are more stabilized in topologies with a higher confinement or in zeolites with a higher acid site strength. Zeolite ; Catalysis ; Carbenium ion ; Fluid catalytic cracking ; Acid strength ; Cracking ; Topology (electrical circuits) ; Butene ; Chemistry ; 1-Butene ; Stability (learning theory) ; Computational chemistry ; Organic chemistry ; Mathematics ; Ethylene ; Computer science Zeolite Catalysis and Synthesis ; Machine Learning in Materials Science ; Advanced Chemical Physics Studies
Authors: Arturo A. Keller
Source: International Journal of Cosmetic Science (review, 2023-10-01)
Field: Materials Science — Materials Chemistry

Nanomaterials in sunscreens: Potential human and ecological health implications Inorganic nanomaterials such as TiO<sub>2</sub> and ZnO provide significant benefits in terms of UV protection, and their use generally has increased in commercial sunscreens. However, more recently there have been concerns about their potential human and ecological health implications, mostly driven by perception rather than by formal assessments. The large and increasing body of literature on these nanomaterials indicates that in most circumstances their risk are minimal. Penetration of the human epidermis is minimal for these nanomaterials, significantly reducing the potential effects that these nanomaterials may pose to internal organs. The excess Zn ion dose is very small compared to normal dietary consumption of Zn, which is a necessary element. The levels of residual nanomaterials or released ions in public swimming pools is also low, with minimal effect in case this water is ingested during swimming or bathing. In natural environments with significant water flow due to wind and water currents, the concentrations of nanomaterials and released ions are generally well below levels that would cause effects in aquatic organisms. However, sensitive habitats with slow currents, such as coral reefs, may accumulate these nanomaterials. The number of studies of the levels and effects of nanomaterials in these sensitive habitats is very small; more research is needed to determine if there is an elevated risk to these ecosystems from the use of sunscreens with these nanomaterials. Nanomaterials ; Environmental science ; Environmental chemistry ; Ecosystem ; Human health ; Fish <Actinopterygii> ; Nanotechnology ; Chemistry ; Ecology ; Environmental health ; Biology ; Materials science ; Medicine ; Fishery Nanoparticles: synthesis and applications ; Microplastics and Plastic Pollution
Authors: Qingpan Bu | Ping Li | Yunfei Xia | Die Hu | Wenjing Li | Dongfang Shi | Kai Song
Source: Molecules (review, 2023-04-29)
Field: Materials Science — Materials Chemistry

Design, Synthesis, and Biomedical Application of Multifunctional Fluorescent Polymer Nanomaterials Luminescent polymer nanomaterials not only have the characteristics of various types of luminescent functional materials and a wide range of applications, but also have the characteristics of good biocompatibility and easy functionalization of polymer nanomaterials. They are widely used in biomedical fields such as bioimaging, biosensing, and drug delivery. Designing and constructing new controllable synthesis methods for multifunctional fluorescent polymer nanomaterials with good water solubility and excellent biocompatibility is of great significance. Exploring efficient functionalization methods for luminescent materials is still one of the core issues in the design and development of new fluorescent materials. With this in mind, this review first introduces the structures, properties, and synthetic methods regarding fluorescent polymeric nanomaterials. Then, the functionalization strategies of fluorescent polymer nanomaterials are summarized. In addition, the research progress of multifunctional fluorescent polymer nanomaterials for bioimaging is also discussed. Finally, the synthesis, development, and application fields of fluorescent polymeric nanomaterials, as well as the challenges and opportunities of structure-property correlations, are comprehensively summarized and the corresponding perspectives are well illustrated. Nanomaterials ; Nanotechnology ; Biocompatibility ; Surface modification ; Materials science ; Polymer ; Fluorescence ; Biosensor ; Chemistry Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Nanoplatforms for cancer theranostics
Authors: Mengfan Zhu | Xunhao Wang | Yan Zhou | Mengmeng Li | Yufei Wang | Yinhan Wang | Tengfei Li | Yan Song | Boxin Zhang | Kamal Hezam | Jin Zhang
Source: Journal of Applied Polymer Science (article, 2023-05-26)
Field: Materials Science — Biomaterials

Breast tumor‐targeted drug delivery via polymer nanocarriers: Endogenous and exogenous strategies Abstract Breast cancer, one of the most common types of cancer worldwide, has a high degree of malignancy while lacking efficient treatments. The off‐target events frequently occurring in drug administration have been a major obstacle, which causes severe side effects to patients and reduces the therapeutic efficacy. An ideal medication should precisely target the specific site with precise control over concentration and duration. In recent years, there has been immense progress in polymer nanocarriers that demonstrate great potential in the targeted delivery. These nanocarriers are constructed from materials sensitive to a wide range of endogenous (e.g., pH, enzyme, redox) and exogenous stimuli (e.g., light, ultrasound, magnetic waves), driving cargo release to the targeted tissue or cells. Here, we elucidate the mechanism of current targeting strategies and the engineering methods to construct these targeting systems or to improve their targeting efficiency. We capture the recent progress in the targeted nanocarriers derived from polymers which span hydrogels and micelles, demonstrating their design and applications in chemo, hyperthermia, immuno, and gene therapies. Nanocarriers ; Drug delivery ; Targeted drug delivery ; Drug ; Breast cancer ; Medicine ; Pharmacology ; Nanotechnology ; Cancer ; Cancer research ; Materials science ; Internal medicine Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoplatforms for cancer theranostics
Authors: Andreia M. Gonçalves | Filipa Leal | Anabela Moreira | Tobias Schellhorn | Veronika Hefka Blahnová | Scarlett Zeiringer | Karolína Vocetková | Carolin Tetyczka | Aiva Simaite | Matěj Buzgo | Eva Roblegg | Pedro F. Costa | Peter Ertl | Eva Filová | Yvonne Kohl
Source: Advanced NanoBiomed Research (article, 2023-01-27)
Field: Materials Science — Biomaterials

Potential of Electrospun Fibrous Scaffolds for Intestinal, Skin, and Lung Epithelial Tissue Modeling Herein, intestinal, skin, and pulmonary in vitro tissue models based on electrospun membranes of poly(ε‐caprolactone) (PCL) and cellulose acetate (CA), cellulose acetate phthalate (CAP), ethylcellulose (EC), or methylcellulose (MC) are presented. Physicochemical characterization and biocompatibility analyses of the scaffolds are carried out using colorectal adenocarcinoma cells (intestine), keratinocytes and fibroblasts (skin), and bronchial and alveolar epithelial cells (lung). PCL, PCL:CA, and PCL:EC are composed of nanofibers, whereas PCL:CAP and PCL:MC scaffolds comprise a combination of micro‐ and nanofibers. PCL, PCL:CA, PCL:CAP, and PCL:EC samples demonstrate water contact angles greater than 90° and are, therefore, hydrophobic, while PCL:MC mats display a hydrophilic behavior. In intestinal models, cells adhere and proliferate on all scaffolds; in turn, studies with skin cell models reveal that PCL:CA and PCL:CAP blends outperform all other substrates. Lung cell models show that, while 16HBE cells adhere to and proliferate in PCL, PCL:CA, PCL:EC, and PCL:MC scaffolds, A549 cells only have the same biological response on PCL, PCL:CA, and PCL:MC. In summary, all fibrous meshes prepared are biocompatible toward most cell types tested, thus suggesting the potential of PCL‐cellulose derivative blends as substrates suitable for in vitro epithelial tissue modeling and toxicity screening. Electrospinning ; Biocompatibility ; Chemistry ; Caprolactone ; Nanofiber ; Cellulose acetate ; Materials science ; Biomedical engineering ; Cellulose ; Biophysics ; Nanotechnology ; Copolymer ; Biochemistry ; Organic chemistry ; Polymer Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; biodegradable polymer synthesis and properties
Authors: Ilies Seddiki | Brelotte Idriss N’Diaye | W. G. Skene
Source: Molecules (review, 2023-04-04)
Field: Materials Science — Materials Chemistry

Survey of Recent Advances in Molecular Fluorophores, Unconjugated Polymers, and Emerging Functional Materials Designed for Electrofluorochromic Use In this review, recent advances that exploit the intrinsic emission of organic materials for reversibly modulating their intensity with applied potential are surveyed. Key design strategies that have been adopted during the past five years for developing such electrofluorochromic materials are presented, focusing on molecular fluorophores that are coupled with redox-active moieties, intrinsically electroactive molecular fluorophores, and unconjugated emissive organic polymers. The structural effects, main challenges, and strides toward addressing the limitations of emerging fluorescent materials that are electrochemically responsive are surveyed, along with how these can be adapted for their use in electrofluorochromic devices. Nanotechnology ; Polymer ; Exploit ; Materials science ; Chemistry ; Computer science ; Organic chemistry Luminescence and Fluorescent Materials ; Conducting polymers and applications ; Organic Light-Emitting Diodes Research
Authors: Chandrakanta Parida | Siddharth K. Dave | Kousik Das | Subhas Chandra Pan
Source: Advanced Synthesis & Catalysis (article, 2023-03-29)
Field: Chemistry — Organic Chemistry

Organocatalytic Asymmetric Dearomatization Reaction for the Construction of Axially Chiral Urazole Embedded Naphthalenones Abstract Herein we disclose a catalytic asymmetric dearomatization reaction of β‐ naphthols with 4‐aryl‐1,2,4‐triazole‐3,5‐diones. A chiral phosphoric acid with spiro motif was found to be effective for this reaction. The chiral urazole embedded naphthalenones having both axial and central chirality were obtained in good to high yields (70–85%) with high diastereo‐ and enantioselectivities (&gt;20:1, 8–96% ees), having C−N rotational energy barrier 31.54 K.Cal.mol −1 and t 1/2 25 °C=589.8 years. The scope of the reaction was broad and few applications including a bromo‐amination reaction have been demonstrated. magnified image Chemistry ; Catalysis ; Amination ; Aryl ; Axial chirality ; Chirality (physics) ; Enantioselective synthesis ; Combinatorial chemistry ; Organic chemistry ; Medicinal chemistry ; Stereochemistry ; Chiral symmetry Axial and Atropisomeric Chirality Synthesis ; Asymmetric Synthesis and Catalysis ; Molecular spectroscopy and chirality
Authors: Xingzhou Yao | Zhangqian Kong | Feng Yang | Xinyu Wu | Yan Wu
Source: Polymers (article, 2023-03-25)
Field: Materials Science — Surfaces, Coatings and Films

Study on the Difference of Superhydrophobic Characteristics of Different Wood Furniture Substrates To enhance the stability of wood and decrease restrictions on its use in the furniture industry, hydrophobic modification can be employed to confer waterproof, anti-fouling, and self-cleaning properties. The present study outlines the preparation of silica sol using the sol-gel method, followed by impregnation and chemical vapor deposition methods to modify the sol. After grafting 1H,1H,2H,2H-perfluoro-decyl trichlorosilane (FDTS), hydrophobic and superhydrophobic properties were imparted to the wood substrate. To explore the correlation between the surface properties of the wood substrate and superhydrophobic coatings, the densities, porosities, and surface roughness of various tree species were compared. The results showed that the sol-gel method successfully constructed hydrophobic coatings on different wood substrates, with six samples (poplar, elm, toon wood, paulownia, ashtree, and black walnut) achieving superhydrophobic surfaces, with densities ranging from 0.386 to 0.794 g/cm<sup>3</sup>, porosity ranging from 13.66 to 42.36%, roughness ranging from 4.660 to 11.244 um, and maximum water contact angle of 165.2°. Whereas beech and rosewood only reach the hydrophobic surface. Although the coatings demonstrated good resistance to water, pollutants, self-cleaning, and chemical agents, further improvements are necessary to enhance mechanical wear resistance. Contact angle ; Materials science ; Composite material ; Superhydrophobic coating ; Porosity ; Substrate (aquarium) ; Surface finish ; Surface roughness ; Chemical resistance ; Beech ; Lotus effect ; Coating ; Chemical engineering ; Chemistry Surface Modification and Superhydrophobicity ; Adhesion, Friction, and Surface Interactions ; Tribology and Lubrication Engineering
Authors: Dongqing Huang | Wang Liao | Jun Li | Tongkai Chen | Xinlu Wang | Ruiyue Zhao | Lingyan Zhang | Xue‐Feng Yu | Zheng Dong | Ping Luan
Source: Advanced Functional Materials (article, 2023-10-06)
Field: Materials Science — Materials Chemistry

Alzheimer's Disease: Status of Low‐Dimensional Nanotherapeutic Materials Abstract Alzheimer's disease (AD) is a chronic progressive neurodegenerative disease that constitutes the third most common cause of death among elderly individuals. AD patients suffer from behavioral problems regularly, like memory loss, thinking deficits, and cognitive disorders. Currently, the incidence rate of AD has been on the rise worldwide. Therefore, it is imperative to develop effective strategies for the treatment and prevention of AD. The inherent characteristics of low‐dimensional nanomaterials, primarily their smaller size and surface structure, make them well‐suited for fulfilling the essential requirements of therapeutic drug design. Consequently, these nanomaterials offer a highly appealing and alternative approach to treating AD. Here, the low‐dimensional nanomaterials used in the treatment of AD to provide new ideas, methods, and comprehensive perspectives for the management of AD are reviewed. This review will advance the comprehensive understanding of the potential of low‐dimensional nanomaterials in the field of neuro medicine, which also will have a positive impact on future research. Disease ; Nanomaterials ; Nanotechnology ; Alzheimer's disease ; Risk analysis (engineering) ; Medicine ; Neuroscience ; Intensive care medicine ; Materials science ; Psychology ; Pathology Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Graphene and Nanomaterials Applications
Authors: Trofim Polikovskiy | Vladislav M. Korshunov | Victoria E. Gontcharenko | Mikhail A. Kiskin | Yu. А. Belousov | Claudio Pettinari | Ilya V. Taydakov
Source: International Journal of Molecular Sciences (article, 2023-05-01)
Field: Materials Science — Materials Chemistry

Dynamics of the Ligand Excited States Relaxation in Novel β-Diketonates of Non-Luminescent Trivalent Metal Ions Complexes emitting in the blue spectral region are attractive materials for developing white-colored light sources. Here, we report the luminescence properties of novel coordination compounds based on the trivalent group 3, 13 metals, and the 1-phenyl-3-methyl-4-cyclohexylcarbonyl-pyrazol-5-onate (Q<sup>CH</sup>) ligand. [M(Q<sup>CH</sup>)<sub>3</sub>] (M = Al, Ga, and In), [M(Q<sup>CH</sup>)<sub>3</sub>(H<sub>2</sub>O)] (M = Sc, Gd, and Lu), [Lu(Q<sup>CH</sup>)<sub>3</sub>(DMSO)], and [La(Q<sup>CH</sup>)<sub>3</sub>(H<sub>2</sub>O)(EtOH)] complexes were synthesized and structurally characterized by a single-crystal X-ray diffraction study. It has been found that the luminescence quantum yields of the ligand increase by one order of magnitude upon metal coordination. A significant correspondence between the energies of the ligand's excited states and the luminescence quantum yields to the metal ion's atomic numbers was found using molecular spectroscopy techniques. The replacement of the central ion with the heavier one leads to a monotonic increase in singlet state energy, while the energy of the triplet state is similar for all the complexes. Time-resolved measurements allowed us to estimate the intersystem crossing (ISC) rate constants. It was shown that replacing the Al<sup>3+</sup> ion with the heavier diamagnetic Ga<sup>3+</sup> and In<sup>3+</sup> ions decreased the ISC rate, while the replacement with the paramagnetic Gd<sup>3+</sup> ion increased the ISC rate, which resulted in a remarkably bright and room-temperature phosphorescence of [Gd(Q<sup>CH</sup>)<sub>3</sub>(H<sub>2</sub>O)]. Excited state ; Luminescence ; Ligand (biochemistry) ; Ion ; Metal ions in aqueous solution ; Relaxation (psychology) ; Metal ; Dynamics (music) ; Chemistry ; Photochemistry ; Physical chemistry ; Inorganic chemistry ; Materials science ; Atomic physics ; Physics ; Organic chemistry ; Optoelectronics ; Receptor ; Biology Lanthanide and Transition Metal Complexes ; Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection
Authors: Albert D. Campbell | Kaia Ellis | Lyric K. Gordon | Janiyah E. Riley | VuongVy V. Le | Kimberly K. Hollister | Stephen O. Ajagbe | Samer Gozem | Robert B. Hughley | Adeline M. Boswell | Ophelia Adjei-sah | Prioska D. Baruah | Ra’Nya Malone | Logan M. Whitt | Robert J. Gilliard | Carl Jacky Saint‐Louis
Source: Journal of Materials Chemistry C (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Solvatochromic and aggregation-induced emission active nitrophenyl-substituted pyrrolidinone-fused-1,2-azaborine with a pre-twisted molecular geometry Boron-nitrogen-containing heterocycles with extended conjugated π-systems such as polycyclic aromatic 1,2-azaborines, hold the fascination of organic chemists due to their unique optoelectronic properties. However, the majority of polycyclic aromatic 1,2-azaborines aggregate at high concentrations or in the solid-state, resulting in aggregation-caused quenching (ACQ) of emission. This practical limitation poses significant challenges for polycyclic aromatic 1,2-azaborines' use in many applications. Additionally, only a few solvatochromic polycyclic aromatic 1,2-azaborines have been reported and they all display minimal solvatochromism. Therefore, the scope of available polycyclic 1,2-azaborines needs to be expanded to include those displaying fluorescence at high concentration and in the solid-state as well as those that exhibit significant changes in emission intensity in various solvents due to different polarities. To address the ACQ issue, we evaluate the effect of a pre-twisted molecular geometry on the optoelectronic properties of polycyclic aromatic 1,2-azaborines. Specifically, three phenyl-substituted pyrrolidinone-fused 1,2-azaborines (PFAs) with similar structures and functionalized with diverse electronic moieties (-H, -NO<sub>2</sub>, -CN, referred to as <b>PFA 1</b>, <b>2</b>, and <b>3</b>, respectively) were experimentally and computationally studied. Interestingly, <b>PFA 2</b> displays two distinct emission properties: 1) solvatochromism, in which its emission and quantum yields are tunable with respect to solvent polarity, and 2) fluorescence that can be completely "turned off" and "turned on" via aggregation-induced emission (AIE). This report provides the first example of a polycyclic aromatic 1,2-azaborine that displays both AIE and solvatochromism properties in a single BN-substituted backbone. According to time-dependent density function theory (TD-DFT) calculations, the fluorescence properties of <b>PFA 2</b> can be explained by the presence of a low-lying n-π* charge transfer state inaccessible to <b>PFA 1</b> or <b>PFA 3</b>. These findings will help in the design of future polycyclic aromatic 1,2-azaborines that are solvatochromic and AIE-active as well as in understanding how molecular geometry affects these compounds' optoelectronic properties. Solvatochromism ; Aggregation-induced emission ; Materials science ; Molecular geometry ; Geometry ; Molecule ; Optics ; Chemistry ; Organic chemistry ; Physics ; Mathematics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Molecular Sensors and Ion Detection