jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fouzia Munawar | Muhammad Khalid | Muhammad Imran | Muhammad Qasim | Shazia Waseem | Murad A. AlDamen | Muhammad Ashfaq | Muhammad Nadeem Akhtar
Source: Polymers (article, 2024-06-19)
Field: Chemistry — Inorganic Chemistry

An Oxalato-Bridged Cu(II)-Based 1D Polymer Chain: Synthesis, Structure, and Adsorption of Organic Dyes In the current research, we prepared a polymeric framework, {[Cu(C<sub>2</sub>O<sub>4</sub>)(C<sub>10</sub>H<sub>8</sub>N<sub>2</sub>)]·H<sub>2</sub>O·0.67(CH<sub>3</sub>OH)]}<sub>n</sub> (<b>1</b>) (where C<sub>2</sub>O<sub>4</sub> = oxalic acid; C<sub>10</sub>H<sub>8</sub>N<sub>2</sub> = 2,2-bipyridine), and explored this compound for adsorption of methylene blue (MB) and methyl orange (MO). The crystal structure of the compound consists of a Cu(ox)(bpy) unit connected via oxalate to form a 1D polymeric chain. This polymeric chain has adsorption capacities of 194.0 and 167.3 mg/g for MB and MO, respectively. The removal rate is estimated to be 77.6% and 66.9% for MB and MO, respectively. The plausible mechanisms for adsorption are electrostatic, π-π interaction, and OH-π interaction for dye stickiness. The adsorbent surface exhibits a negative charge that produces the electrostatic interaction, resulting in excellent adsorption efficiency at pH 7 and 8. The pseudo-first-order kinetic model is selected for the adsorption of MB and MO on the adsorbent. The reported compound has remarkable efficiency for sorption of organic dyes and can be useful in wastewater treatment. Adsorption ; Oxalic acid ; Methylene blue ; Methyl orange ; Sorption ; Oxalate ; Chemistry ; Crystal violet ; Polymer ; Polymer chemistry ; Inorganic chemistry ; Materials science ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: Ghita Guessous | Lauren Blake | Anthony Bui | Yelim Woo | Gabriel Manzanarez
Source: ACS Biomaterials Science & Engineering (review, 2024-08-13)
Field: Materials Science — Biomaterials

Disentangling the Web: An Interdisciplinary Review on the Potential and Feasibility of Spider Silk Bioproduction The remarkable material properties of spider silk, such as its high toughness and tensile strength combined with its low density, make it a highly sought-after material with myriad applications. In addition, the biological nature of spider silk makes it a promising, potentially sustainable alternative to many toxic or petrochemical-derived materials. Therefore, interest in the heterologous production of spider silk proteins has greatly increased over the past few decades, making recombinant spider silk an important frontier in biomanufacturing. This has resulted in a diversity of potential host organisms, a large space for sequence design, and a variety of downstream processing techniques and product applications for spider silk production. Here, we highlight advances in each of these technical aspects as well as white spaces therein, still ripe for further investigation and discovery. Additionally, industry landscaping, patent analyses, and interviews with Key Opinion Leaders help define both the research and industry landscapes. In particular, we found that though textiles dominated the early products proposed by companies, the versatile nature of spider silk has opened up possibilities in other industries, such as high-performance materials in automotive applications or biomedical therapies. While continuing enthusiasm has imbued scientists and investors alike, many technical and business considerations still remain unsolved before spider silk can be democratized as a high-performance product. We provide insights and strategies for overcoming these initial hurdles, and we highlight the importance of collaboration between academia, industry, and policy makers. Linking technical considerations to business and market entry strategies highlights the importance of a holistic approach for the effective scale-up and commercial viability of spider silk bioproduction. Spider silk ; Bioproduction ; Automotive industry ; SILK ; Business ; Nanotechnology ; Engineering ; Biotechnology ; Biology ; Materials science Silk-based biomaterials and applications ; Biochemical and Structural Characterization ; Phytochemical compounds biological activities
Authors: Zohor Khdoor | Sami Makharza | Mohannad Qurie | Firas Fohely | Abdallah Abu Taha | Silke Hampel
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Removal of toxic hexavalent chromium <i>via</i> graphene oxide nanoparticles: study of kinetics, isotherms, and thermodynamics In this study, graphene oxide (GO) was prepared by the Hummers' method from graphite material. The adsorption potential of GO-200 nm for the removal of Cr(vi) ions was investigated. Fourier transform infrared (FTIR) spectroscopy was used to analyze Cr(vi) before and after adsorption. The adsorption isotherm was fitted by the Langmuir model and the maximum adsorption capacity of the GO was 41.27 mg g<sup>-1</sup> at 25 °C. Thermodynamic parameters (Δ<i>G</i>°), (Δ<i>H</i>°), and (Δ<i>S</i>°) were calculated and exhibited as +2.63 kJ mol<sup>-1</sup> K<sup>-1</sup>, +4.30 kJ mol<sup>-1</sup> K<sup>-1</sup>, and +5.56 kJ mol<sup>-1</sup> K<sup>-1</sup> at 30 mg L<sup>-1</sup> of Cr(vi) solution, respectively. Hexavalent chromium ; Graphene ; Kinetics ; Chromium ; Oxide ; Nanoparticle ; Chemistry ; Chromium oxide ; Materials science ; Thermodynamics ; Chemical engineering ; Nanotechnology ; Metallurgy ; Physics Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Graphene and Nanomaterials Applications
Authors: Nazanin Ghane | Shahla Khalili | Saied Nouri Khorasani | Oisik Das | Seeram Ramakrishna | Rasoul Esmaeely Neisiany
Source: Scientific Reports (article, 2024-05-18)
Field: Materials Science — Biomaterials

Antiepileptic drug-loaded and multifunctional iron oxide@silica@gelatin nanoparticles for acid-triggered drug delivery The current study developed an innovative design for the production of smart multifunctional core-double shell superparamagnetic nanoparticles (NPs) with a focus on the development of a pH-responsive drug delivery system tailored for the controlled release of Phenytoin, accompanied by real-time monitoring capabilities. In this regard, the ultra-small superparamagnetic iron oxide@silica NPs (IO@Si MNPs) were synthesized and then coated with a layer of gelatin containing Phenytoin as an antiepileptic drug. The precise saturation magnetization value for the resultant NPs was established at 26 emu g<sup>-1</sup>. The polymeric shell showed a pH-sensitive behavior with the capacity to regulate the release of encapsulated drug under neutral pH conditions, simultaneously, releasing more amount of the drug in a simulated tumorous-epileptic acidic condition. The NPs showed an average size of 41.04 nm, which is in the desired size range facilitating entry through the blood-brain barrier. The values of drug loading and encapsulation efficiency were determined to be 2.01 and 10.05%, respectively. Moreover, kinetic studies revealed a Fickian diffusion process of Phenytoin release, and diffusional exponent values based on the Korsmeyer-Peppas equation were achieved at pH 7.4 and pH 6.3. The synthesized NPs did not show any cytotoxicity. Consequently, this new design offers a faster release of PHT at the site of a tumor in response to a change in pH, which is essential to prevent epileptic attacks. Gelatin ; Nanoparticle ; Superparamagnetism ; Phenytoin ; Drug delivery ; Drug ; Chemistry ; Chemical engineering ; Nanotechnology ; Materials science ; Pharmacology ; Organic chemistry ; Magnetization ; Epilepsy Nanoparticle-Based Drug Delivery ; Characterization and Applications of Magnetic Nanoparticles ; Advanced Drug Delivery Systems
Authors: Yuanjin Zhang | Zhonglin Liu | Marscha Hirschi | Oleg Brodsky | Eric F. Johnson | Sang Joon Won | Asako Nagata | Divya Bezwada | Matthew D. Petroski | Jaimeen D. Majmudar | Sherry Niessen | Todd VanArsdale | A. Gilbert | Matthew M. Hayward | Al Stewart | Andrew R. Nager | Bruno Melillo | Benjamin F. Cravatt
Source: Nature Chemical Biology (article, 2024-09-18)
Field: Chemistry — Organic Chemistry

An allosteric cyclin E-CDK2 site mapped by paralog hopping with covalent probes Allosteric regulation ; Cyclin-dependent kinase 2 ; Chemistry ; Covalent bond ; Cell biology ; Cyclin-dependent kinase ; Cyclin A ; Cyclin ; Biophysics ; Biology ; Computational biology ; Kinase ; Biochemistry ; Cell cycle ; Enzyme ; Gene ; Protein kinase A Click Chemistry and Applications ; Advanced biosensing and bioanalysis techniques ; DNA and Nucleic Acid Chemistry
Authors: Ruiheng Wu | Xudong Ji | Qing Ma | Bryan D. Paulsen | Joshua Tropp | Jonathan Rivnay
Source: Science Advances (article, 2024-04-24)
Field: Materials Science — Polymers and Plastics

Direct quantification of ion composition and mobility in organic mixed ionic-electronic conductors Ion transport in organic mixed ionic-electronic conductors (OMIECs) is crucial due to its direct impact on device response time and operating mechanisms but is often assessed indirectly or necessitates extra assumptions. Operando x-ray fluorescence (XRF) is a powerful, direct probe for elemental characterization of bulk OMIECs and was used to directly quantify ion composition and mobility in a model OMIEC, poly(3,4-ethylenedioxythiophene)-poly(styrene sulfonate) (PEDOT:PSS), during device operation. The first cycle revealed slow electrowetting and cation-proton exchange. Subsequent cycles showed rapid response with minor cation fluctuation (~5%). Comparison with optical-tracked electrochromic fronts revealed mesoscale structure-dependent proton transport. The calculated effective ion mobility demonstrated thickness-dependent behavior, emphasizing an interfacial ion transport pathway with a higher mobile ion density. The decoupling of interfacial effects on bulk ion mobility and the decoupling of cation and proton migration elucidate ion transport in conventional and emerging OMIEC-based devices and has broader implications for other ionic conductors writ large. Ion ; Ionic bonding ; Chemical physics ; Ion transporter ; Decoupling (probability) ; Proton ; Materials science ; Electrochromism ; Electrical conductor ; Ion-mobility spectrometry ; Analytical Chemistry (journal) ; Chemistry ; Electrode ; Physical chemistry ; Organic chemistry ; Physics Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Analytical Chemistry and Sensors
Authors: C. Introïni | Isabelle Ramière | J. Sercombe | Bruno Michel | Thomas Helfer | Jules Fauque
Source: Annals of Nuclear Energy (article, 2024-06-26)
Field: Materials Science — Materials Chemistry

ALCYONE: the fuel performance code of the PLEIADES platform dedicated to PWR fuel rods behavior Pleiades ; Rod ; Nuclear engineering ; Materials science ; Code (set theory) ; Environmental science ; Computer science ; Engineering ; Medicine ; Set (abstract data type) Graphite, nuclear technology, radiation studies ; Nuclear Materials and Properties ; Nuclear and radioactivity studies
Authors: Nada S. Ibrahim | Hager Ahmed Sayed | Marwa Sharaky | Hadeer M. Diab | Ahmed H. M. Elwahy | Ismail A. Abdelhamid
Source: Naunyn-Schmiedeberg s Archives of Pharmacology (article, 2024-07-09)
Field: Chemistry — Organic Chemistry

Synthesis, cytotoxicity, anti-inflammatory, anti-metastatic and anti-oxidant activities of novel chalcones incorporating 2-phenoxy-N-arylacetamide and thiophene moieties: induction of apoptosis in MCF7 and HEP2 cells Eight Novel chalcones were synthesized and their structures were confirmed by different spectral tools. All the prepared compounds were subjected to SRB cytotoxic screening against several cancer cell lines. Compound 5c exerted the most promising effect against MCF7 and HEP2 cells with IC<sub>50</sub> values of 9.5 and 12 µg/mL, respectively. Real-time PCR demonstrated the inhibitory effect of compound 5c on the expression level of Antigen kiel 67 (KI-67), Survivin, Interleukin-1beta (IL-1B), Interleukin-6 (IL-6), Cyclooxygenase-2 (COX-2) and Protein kinase B (AKT1) genes. Flow-cytometric analysis of the cell cycle indicated that compound 5c stopped the cell cycle at the G0/G1 and G2/M phases in MCF7 and HEP2 treated cells, respectively. ELISA assay showed that Caspase 8, Caspase 9, P53, BAX, and Glutathione (GSH) were extremely activated and Matrix metalloproteinase 2 (MMP2), Matrix metalloproteinase 9 (MMP9), BCL2, Malondialdehyde (MDA), and IL-6 were deactivated in 5c treated MCF7 and HEP2 cells. Wound healing revealed that chalcone 5c reduced the ability to close the scrape wound and decreased the number of migrating MCF7 and HEP2 cells compared to the untreated cells after 48 h. Theoretical molecular modeling against P53 cancer mutant Y220C and Bcl2 showed binding energies of -22.8 and -24.2 Kcal/mole, respectively, which confirmed our ELISA results. Chemistry ; Apoptosis ; MMP2 ; Cell cycle ; Glutathione ; Molecular biology ; Matrix metalloproteinase ; Apigenin ; Cytotoxicity ; Cytotoxic T cell ; Flow cytometry ; Survivin ; Cell culture ; Biochemistry ; Downregulation and upregulation ; Biology ; Enzyme ; Antioxidant ; Flavonoid Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Farah Al-Sahlawi | Aya Yaseen Mahmood Alabdali | Sasikala Chinnappan | Ali Al‐Samydai | Marwan Abdelmahmoud Abdelkarim Maki
Source: Journal of Applied Pharmaceutical Science (review, 2024-01-01)
Field: Materials Science — Biomaterials

Polymer-based nanoparticles in targeted cancer therapy: a review Tumors are the result of unchecked cell proliferation in the body, which leads to the complicated and widespread illness known as cancer. The formidable issue of providing effective cancer treatment has prompted scientists to investigate novel strategies. Using nanoparticles based on polymers tiny particles made of substances that are harmless for the body is one approach that shows promise. Strong anticancer medications are delivered to cancer cells directly via these nanoparticles, which also increase therapy effectiveness and reduce adverse effects on healthy cells. This study explores the field of targeted cancer treatment using polymer-based nanoparticles, using information from reliable sources such as PubMed, Web of Science, and Scopus. A strict and methodical procedure was followed in the selection of published articles to guarantee the inclusion of relevant and excellent research papers. Numerous production techniques, including self-assembly, emulsion/solvent evaporation, and nanoprecipitation, provide fine control over the size, shape, and properties of nanoparticles. Methods based on ligands, pH response, and stimuli response are used to promote enhanced selectivity and accumulation inside malignancies. Diverse advantages are provided by polymer-based nanoparticles for targeted cancer therapy. Their promise in targeted cancer therapy is highlighted by this comprehensive review, which also provides insights into design concepts, manufacturing techniques, and targeting strategies that open the door to individualized and successful therapies. The benefits of polymer-based nanoparticles are emphasized, including their strong drug-loading ability, prolonged half-life, and active targeting of cancer cells with the least amount of damage to healthy tissues. In order to maximize the usage of polymer-based nanoparticles in customized cancer therapies and eventually improve patient outcomes in the area of oncology, further investigation and clinical trials are necessary. Cancer therapy ; Polymer ; Nanoparticle ; Nanotechnology ; Cancer ; Materials science ; Medicine ; Internal medicine ; Composite material Nanoparticle-Based Drug Delivery ; Cancer Research and Treatment
Authors: Andrea-Lorena Garduño-Jiménez | Laura Carter
Source: Frontiers in Agronomy (article, 2024-01-15)
Field: Chemistry — Organic Chemistry

Insights into mode of action mediated responses following pharmaceutical uptake and accumulation in plants The reuse of wastewater to meet irrigation requirements and slurries, sludges and manures as fertilisers to meet crop nutrient demands inadvertently introduces human and veterinary-use pharmaceuticals into the agro-ecosystem. This review synthesises recent research, which has observed sub-lethal effects, following pharmaceutical uptake by plants. Potential links between pharmaceutical mode of action and observed sub-lethal effects in the plant were then examined. Common receptors and biological pathways across species suggests a clear need to integrate plant cellular biology into our understanding of the impacts of pharmaceuticals on important plant functions and processes. To help prioritise future research efforts an analysis of shared mammalian and plant biochemical pathways was undertaken to identify classes of pharmaceuticals which may present a greater risk to key plant functions. These included sulfonylurea antihyperglycemics, steroids, opiods, antipsychotic phenothiazines and pharmaceuticals targeting several neurotransmitters shared between mammals and plants (including beta-blockers, antihistamines and benzodiazepines). Whilst a number of pharmaceutical induced sub-lethal effects have been observed, this review highlights the clear need to study a wider range of pharmaceuticals on a broader range of plant species, including cover crops and wild plants, under realistic exposure scenarios, to fully understand the wider implications of pharmaceutical exposure in agro-ecosystems. State-of-the art omics-techniques offer great potential to understand the mode of action of pharmaceuticals in plants and elucidate links between the pharmaceutical intended mode of action and observed plant effects. In addition, studies under co-stress from pharmaceutical exposure and other stressors such as increased temperatures, drought or pests are lacking and present an urgent research need in the face of feeding a growing population under the threats of climate change. Mode of action ; Biology ; Biotechnology ; Ecology Chemical synthesis and alkaloids ; Allelopathy and phytotoxic interactions ; Plant and Biological Electrophysiology Studies
Authors: Vishal Chaudhary
Source: Journal of The Electrochemical Society (article, 2024-12-20)
Field: Materials Science — Materials Chemistry

Perspective—Rising Era of Green Semiconductors at Nanoscale: Challenges and Prospects Semiconductors with nanoscale dimensions are indispensable vectors for devising modern-age electronics-enabled technologies. Meeting the rising technological demand of the globally expanding population, while limiting the cost to the ecosystem, necessitates the sustainable development of green semiconductors at the nanoscale. This perspective highlights the state-of-the-art green nano-semiconductors, including metal oxides, organic materials, and hybrid nanosystems, with three key challenges: scalability, stability, and susceptibility. It also discusses alternate solutions integrating modern technologies like artificial intelligence to establish these green nano-semiconductors as a sustainable frontier to revolutionize multidimensional applications such as sensors, medicines, electronics, energy systems, and environmental remediation while minimizing ecological footprints. Nanotechnology ; Scalability ; Limiting ; Electronics ; Emerging technologies ; Semiconductor ; Computer science ; Engineering ; Materials science ; Electrical engineering ; Mechanical engineering Electronic and Structural Properties of Oxides ; Gas Sensing Nanomaterials and Sensors ; Advanced Memory and Neural Computing
Authors: Jehad Abed | Jiheon Kim | Muhammed Shuaibi | Brook Wander | Boris Duijf | Suhas Mahesh | Hyeonseok Lee | Vahe Gharakhanyan | Sjoerd Hoogland | Erdem Irtem | Janice Lan | Niels Schouten | Anagha Usha Vijayakumar | Jason Hattrick‐Simpers | John R. Kitchin | Zachary W. Ulissi | Aaike van Vugt | Edward H. Sargent | David Sinton | C. Lawrence Zitnick
Source: arXiv (Cornell University) (preprint, 2024-11-18)
Field: Materials Science — Materials Chemistry

Open Catalyst Experiments 2024 (OCx24): Bridging Experiments and Computational Models The search for low-cost, durable, and effective catalysts is essential for green hydrogen production and carbon dioxide upcycling to help in the mitigation of climate change. Discovery of new catalysts is currently limited by the gap between what AI-accelerated computational models predict and what experimental studies produce. To make progress, large and diverse experimental datasets are needed that are reproducible and tested at industrially-relevant conditions. We address these needs by utilizing a comprehensive high-throughput characterization and experimental pipeline to create the Open Catalyst Experiments 2024 (OCX24) dataset. The dataset contains 572 samples synthesized using both wet and dry methods with X-ray fluorescence and X-ray diffraction characterization. We prepared 441 gas diffusion electrodes, including replicates, and evaluated them using zero-gap electrolysis for carbon dioxide reduction (CO$_2$RR) and hydrogen evolution reactions (HER) at current densities up to $300$ mA/cm$^2$. To find correlations with experimental outcomes and to perform computational screens, DFT-verified adsorption energies for six adsorbates were calculated on $\sim$20,000 inorganic materials requiring 685 million AI-accelerated relaxations. Remarkably from this large set of materials, a data driven Sabatier volcano independently identified Pt as being a top candidate for HER without having any experimental measurements on Pt or Pt-alloy samples. We anticipate the availability of experimental data generated specifically for AI training, such as OCX24, will significantly improve the utility of computational models in selecting materials for experimental screening. Bridging (networking) ; Catalysis ; Computer science ; Chemistry ; Computer security Catalytic Processes in Materials Science
Authors: Hang Zhang | Longhai Yi | Yezhou Ni | Zhenhua Jia | Hua Qiu | Kunlin Chen
Source: Composites Part B Engineering (article, 2024-10-08)
Field: Materials Science — Materials Chemistry

Preparation of self-healing MXene/chitosan/benzaldehyde-polyurethane flexible conductive coating for dual-mode sensing applications Materials science ; Polyurethane ; Composite material ; Chitosan ; Coating ; Self-healing ; Dual mode ; Electrical conductor ; Benzaldehyde ; Chemical engineering ; Organic chemistry ; Electronic engineering MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Advanced Memory and Neural Computing