jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Basappa Basappa | Lisha K. Poonacha | Xi Zhang | Divakar Vishwanath | Ji-Rui Yang | Omantheswara Nagaraja | Ananda Swamynayaka | M. Mahendra | Arunachalam Chinnathambi | Sulaiman Ali Alharbi | Doddahosuru Mahadevappa Gurudatt | Vijay Pandey | S. Nanjunda Swamy | Kwang Seok Ahn | Gautam Sethi | Peter E. Lobie | Priya Babu Shubha
Source: Biomedicines (article, 2023-01-10)
Field: Chemistry — Organic Chemistry

Nano-Zirconium Dioxide Catalyzed Multicomponent Synthesis of Bioactive Pyranopyrazoles That Target Cyclin Dependent Kinase 1 in Human Breast Cancer Cells Small molecules are being used to inhibit cyclin dependent kinase (CDK) enzymes in cancer treatment. There is evidence that CDK is a drug-target for cancer therapy across many tumor types because it catalyzes the transfer of the terminal phosphate of ATP to a protein that acts as a substrate. Herein, the identification of pyranopyrazoles that were CDK inhibitors was attempted, whose synthesis was catalyzed by nano-zirconium dioxide via multicomponent reaction. Additionally, we performed an in-situ analysis of the intermediates of multicomponent reactions, for the first-time, which revealed that nano-zirconium dioxide stimulated the reaction, as estimated by Gibbs free energy calculations of spontaneity. Functionally, the novel pyranopyrazoles were tested for a loss of cell viability using human breast cancer cells (MCF-7). It was observed that compounds <b>5b</b> and <b>5f</b> effectively produced loss of viability of MCF-7 cells with IC<sub>50</sub> values of 17.83 and 23.79 µM, respectively. In vitro and in silico mode-of-action studies showed that pyranopyrazoles target CDK1 in human breast cancer cells, with lead compounds <b>5b</b> and <b>5f</b> having potent IC<sub>50</sub> values of 960 nM and 7.16 μM, respectively. Hence, the newly synthesized bioactive pyranopyrazoles could serve as better structures to develop CDK1 inhibitors against human breast cancer cells. Cyclin-dependent kinase ; Cyclin-dependent kinase 1 ; Cancer cell ; Kinase ; Chemistry ; Cancer ; Zirconium dioxide ; CDK inhibitor ; Breast cancer ; Cancer research ; Biochemistry ; Cell cycle ; Pharmacology ; Materials science ; Cell ; Biology ; Medicine ; Internal medicine Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Fabian Zemke | Ernesto Scoppola | Ulla Simon | Maged F. Bekheet | Wolfgang Wagermaier | Aleksander Gurlo
Source: Nanoscale Advances (article, 2023-11-28)
Field: Chemistry — Spectroscopy

Springback effect of ambient-pressure-dried silica aerogels: nanoscopic effects of silylation revealed by <i>in situ</i> synchrotron X-ray scattering Ambient pressure drying (APD) allows for synthesizing aerogels without expensive and sophisticated equipment for achieving supercritical conditions. Since APD does not eliminate the capillary stress that is induced by the liquid/vapour phase boundary, the shrinkage during drying needs to be prevented or reversed. The re-expansion of the silylated silica gels during drying is commonly referred to as the springback effect (SBE). The SBE is not only important for producing aerogels <i>via</i> APD, but is also a fascinating phenomenon, since it is accompanied by a significant volume change unusual for rigid ceramics. Synchrotron X-ray scattering has proven to be especially effective for the investigation of the volume change of these fractal silica structures on different length scales. In this work, we follow the drying, shrinkage, and (partial) re-expansion of various monolithic samples <i>in situ</i> to explore the occurrence of the SBE. For this purpose, various silylation agents, <i>i.e.</i>, hexamethyldisilazane, trimethylchlorosilane, and triethylchlorosilane were used to investigate different shrinkage and re-expansion behavior. A scattering model was used to extract additional information of the evolving primary particle size, correlation length, fractal dimension, and other intensity contributions of the silica network and the hexane. While the primary particles pointed towards a relaxation at near molecular size, they were likely not involved in the SBE. However, structures near the size of the correlation length could be essential for the occurrence of this phenomenon. These findings may lead to the origin of this interesting phenomenon, as well as a better understanding of the production of APD aerogels. Materials science ; Shrinkage ; Synchrotron ; Aerogel ; Scattering ; Nanoscopic scale ; Chemical engineering ; Small-angle X-ray scattering ; Ambient pressure ; Silylation ; Fractal dimension ; Composite material ; Nanotechnology ; Chemistry ; Fractal ; Optics ; Thermodynamics ; Organic chemistry ; Catalysis Aerogels and thermal insulation ; Mesoporous Materials and Catalysis ; Inorganic Fluorides and Related Compounds
Authors: Odwa Mbanga | Ewa Cukrowska | Mary Gulumian
Source: Nanomaterials (article, 2023-05-16)
Field: Materials Science — Materials Chemistry

A Comparative Study of the Biodurability and Persistence of Gold, Silver and Titanium Dioxide Nanoparticles Using the Continuous Flow through System The potential for nanoparticles to cause harm to human health and the environment is correlated with their biodurability in the human body and persistence in the environment. Dissolution testing serves to predict biodurability and nanoparticle environmental persistence. In this study, dissolution testing using the continuous flow through system was used to investigate the biodurability and persistence of gold nanoparticles (AuNPs), silver nanoparticles (AgNPs) and titanium dioxide nanoparticles (TiO<sub>2</sub> NPs) in five different simulated biological fluids and two synthetic environmental media to predict their behaviour in real life situations. This study examined the physicochemical properties and agglomeration state of gold, silver and titanium dioxide nanoparticles before and after dissolution tests using three different techniques (UV-vis, XRD and TEM). The UV-vis spectra revealed that all three nanoparticles shifted to higher wavelengths after being exposed to simulated fluids. The titanium powder was found to be mixed with both rutile and anatase, according to XRD examination. The average diameter of gold nanoparticles was 14 nm, silver nanoparticles were 10 nm and titanium dioxide nanoparticles were 25 nm, according to TEM images. The gold and silver nanoparticles were observed to be spherical, but the titanium dioxide nanoparticles were irregular in shape, with some being spherical. The level of dissolved nanoparticles in simulated acidic media was higher in magnitude compared to that dissolved in simulated alkaline media. The results obtained via the continuous flow through dissolution system also displayed very significant dissolution rates. For TiO<sub>2</sub> NPs the calculated half-times were in the range of 13-14 days, followed by AuNPs ranging between 4-12 days, significantly longer if compared to the half-times of AgNPs ranging between 2-7 days. AuNPs and TiO<sub>2</sub> NPs were characterized by low dissolution rates therefore are expected to be (bio)durable in physiological surroundings and persistent in the environment thus, they might impose long-term effects on humans and the environment. In contrast, AgNPs have high dissolution rates and not (bio)durable and hence may cause short-term effects. The results suggest a hierarchy of biodurability and persistence of TiO<sub>2</sub> NPs > AuNPs > AgNPs. It is recommended that nanoparticle product developers should follow the test guidelines stipulated by the OECD to ensure product safety for use before it is taken to the market. Dissolution ; Titanium dioxide ; Nanoparticle ; Silver nanoparticle ; Materials science ; Rutile ; Anatase ; Chemical engineering ; Colloidal gold ; Titanium ; Nanotechnology ; Photocatalysis ; Metallurgy ; Chemistry ; Catalysis ; Organic chemistry Nanoparticles: synthesis and applications ; Healthcare and Environmental Waste Management
Authors: Harrison Laurent | Matt D. G. Hughes | Martin Walko | David J. Brockwell | Najet Mahmoudi | Tristan G. A. Youngs | Thomas F. Headen | Lorna Dougan
Source: Biomacromolecules (article, 2023-10-24)
Field: Materials Science — Biomaterials

Visualization of Self-Assembly and Hydration of a β-Hairpin through Integrated Small and Wide-Angle Neutron Scattering Fundamental understanding of the structure and assembly of nanoscale building blocks is crucial for the development of novel biomaterials with defined architectures and function. However, accessing self-consistent structural information across multiple length scales is challenging. This limits opportunities to exploit atomic scale interactions to achieve emergent macroscale properties. In this work we present an integrative small- and wide-angle neutron scattering approach coupled with computational modeling to reveal the multiscale structure of hierarchically self-assembled β hairpins in aqueous solution across 4 orders of magnitude in length scale from 0.1 Å to 300 nm. Our results demonstrate the power of this self-consistent cross-length scale approach and allows us to model both the large-scale self-assembly and small-scale hairpin hydration of the model β hairpin CLN025. Using this combination of techniques, we map the hydrophobic/hydrophilic character of this model self-assembled biomolecular surface with atomic resolution. These results have important implications for the multiscale investigation of aqueous peptides and proteins, for the prediction of ligand binding and molecular associations for drug design, and for understanding the self-assembly of peptides and proteins for functional biomaterials. Neutron scattering ; Self-assembly ; Nanoscopic scale ; Scale (ratio) ; Length scale ; Nanotechnology ; Function (biology) ; Small-angle neutron scattering ; Aqueous solution ; Chemical physics ; Materials science ; Scattering ; Chemistry ; Physics ; Physical chemistry Supramolecular Self-Assembly in Materials ; Protein Structure and Dynamics ; Enzyme Structure and Function
Authors: Mehmet Güldane
Source: Revista Mexicana de Ingeniería Química (article, 2023-08-28)
Field: Materials Science — Biomaterials

Optimizing foam mat drying process for cornelian cherry pulp using response surface methodology and artificial neural networks This study aimed to improve the foam mat drying (FMD) process of cornelian cherry pulp. Response surface methodology (RSM) and artificial neural networks (ANN) were employed to investigate and predict the impact of ultrasound treatment (10-30 min), whipping (5-15 min, and hot-air temperature (60-80°C) on selected responses. The results showed that maximum redness value and total phenolic content, and minimum drying time were obtained when optimum process parameters, 10 min for sonication time, 15 min for whipping time, and 60°C for drying temperature, were employed. Analysis of variance (ANOVA) results indicated that the most important parameter influencing the FMD process of cornelian cherry pulp was the drying temperature. Furthermore, the statistical comparison of the empirical and predictive results for each response showed that the ANN model has a better prediction capability than the RSM. The overall findings revealed that the ANN model can be successfully applied in predicting responses in FMD of valuable fruits. © 2023, Universidad Autonoma Metropolitana. All rights reserved. Response surface methodology ; Pulp (tooth) ; Artificial neural network ; Process (computing) ; Pulp and paper industry ; Process engineering ; Materials science ; Environmental science ; Engineering ; Chemistry ; Computer science ; Chromatography ; Artificial intelligence Collagen: Extraction and Characterization ; Spectroscopy and Chemometric Analyses ; Textile materials and evaluations
Authors: Fanny Delille | Élie Balloul | Bassam Hajj | Mohamed Hanafi | Colin Morand | Xiang Xu | Simon Dumas | Antoine Coulon | Nicolas Lequeux | Thomas Pons
Source: Nano Letters (article, 2023-06-30)
Field: Materials Science — Biomaterials

Sulfobetaine-Phosphonate Block Copolymer Coated Iron Oxide Nanoparticles for Genomic Locus Targeting and Magnetic Micromanipulation in the Nucleus of Living Cells Exerting forces on biomolecules inside living cells would allow us to probe their dynamic interactions in their native environment. Magnetic iron oxide nanoparticles represent a unique tool capable of pulling on biomolecules with the application of an external magnetic field gradient; however, their use has been restricted to biomolecules accessible from the extracellular medium. Targeting intracellular biomolecules represents an additional challenge due to potential nonspecific interactions with cytoplasmic or nuclear components. We present the synthesis of sulfobetaine-phosphonate block copolymer ligands, which provide magnetic nanoparticles that are stealthy and targetable in living cells. We demonstrate, for the first time, their efficient targeting in the nucleus and their use for magnetic micromanipulation of a specific genomic locus in living cells. We believe that these stable and sensitive magnetic nanoprobes represent a promising tool to manipulate specific biomolecules in living cells and probe the mechanical properties of living matter at the molecular scale. Biomolecule ; Magnetic nanoparticles ; Nanotechnology ; Nanoparticle ; Copolymer ; Iron oxide nanoparticles ; Chemistry ; Biophysics ; Nanoscopic scale ; Materials science ; Polymer ; Biology ; Organic chemistry Nanoparticle-Based Drug Delivery ; Micro and Nano Robotics ; Polymer Surface Interaction Studies
Authors: Emmanuel Richaud | Justine Delozanne
Source: Polymer Degradation and Stability (article, 2023-12-07)
Field: Materials Science — Materials Chemistry

Thermal oxidation of diallylbisphenol A - bismaleimide networks. Comonomer effect and kinetic modelling Pure BMI resin based on 4,4′-bismaleimidodiphenylmethane (BMI) and its copolymers with various quantities of 2,2′-diallylbisphenol A (BMI-DABPA 2–1, BMI-DABPA 1–1, BMI-DABPA 1–2) were thermally aged. Ageing at 160 °C was monitored by FTIR and showed the greatest reactivity of diallyl groups which accelerate the degradation of BMI-DABPA copolymers. It was confirmed by a gravimetric study of ageing under nitrogen or oxygen at 350 and 375 °C. A co-oxidation kinetic model was proposed for describing the oxidation of BMI and BMI-DABPA systems. The effect of the main kinetic parameters was discussed from a parametric study. The main rate constants were estimated from the fitting of experimental curves and comparable gravimetric data from literature. Comonomer ; Kinetic energy ; Thermal ; Materials science ; Chemical engineering ; Chemistry ; Thermodynamics ; Composite material ; Polymer chemistry ; Polymer ; Physics ; Polymerization ; Engineering ; Classical mechanics Thermal and Kinetic Analysis ; Synthesis and properties of polymers ; Multicomponent Synthesis of Heterocycles
Authors: Fadekemi Akinhanmi | Opeyemi I. Ayanda | Eze Frank Ahuekwe | G. A. Dedeke
Source: Agriculture (article, 2023-05-29)
Field: Materials Science — Materials Chemistry

Mitigating the Impacts of the COVID-19 Pandemic on Crop Farming: A Nanotechnological Approach COVID-19 is a highly infectious respiratory disease that resulted in a global pandemic that has affected every stage and sector of life. Although it is mainly seen as a health issue, its impacts and ripple effects also resonated in the education, technology, agriculture, and research fields, creating socio-economic disruptions across the globe. In a bid to curb the wide spread of the disease, diverse sudden restriction measures were adopted, which had implications on food security and food availability via supply shortages and agricultural disruptions. Scientific studies such as those regarding nanotechnological developments, which had been underway for improving food quality and crop improvement, were also slowed down due to the complexities of the pandemic and global restrictions. Nanotechnology is a developing and promising field for further development of crop productivity by enhancing the proficiency of agricultural resources, thereby increasing food yield and food security. The application of nanotechnology crop farming involves the use of nano-scale materials that can be formulated into nano-emulsion, nano-capsule, nano-fertilizer, nano-pesticide, and nano-biosensor applications for improved agricultural productivity. In as much as the challenges of nanotoxicity could raise health and environmental concerns, advances in the biosynthesis of nanomaterials potentially allay such fears and concerns. Furthermore, these ideas will help in bridging the gap created by the pandemic on food availability, food security, and agriculture. This review focuses on the implications of the COVID-19 pandemic on nanotechnological applications for improved crop productivity and nanotechnological mitigation strategies on the impacts of the COVID-19 pandemic, risk assessment, and regulatory issues surrounding nano-crop farming, and this study provides an insight into future research directions for nanotechnological improvements in crop farming and the sustainable development of nano-enabled agriculture. Agriculture ; Food security ; Pandemic ; Business ; Productivity ; Natural resource economics ; Biotechnology ; Infectious disease (medical specialty) ; Coronavirus disease 2019 (COVID-19) ; Economic growth ; Disease ; Medicine ; Biology ; Ecology ; Economics Nanoparticles: synthesis and applications
Authors: Zihao Ding | Marc De Graef
Source: npj Computational Materials (article, 2023-10-23)
Field: Materials Science — Materials Chemistry

Parametric simulation of electron backscatter diffraction patterns through generative models Abstract Recently, discriminative machine learning models have been widely used to predict various attributes from Electron Backscatter Diffraction (EBSD) patterns. However, there has never been any generative model developed for EBSD pattern simulation. On one hand, the training of generative models is much harder than that of discriminative ones; On the other hand, numerous variables affecting EBSD pattern formation make the input space high-dimensional and its relationship with the distribution of backscattered electrons complicated. In this study, we propose a framework (EBSD-CVAE/GAN) with great flexibility and scalability to realize parametric simulation of EBSD patterns. Compared with the frequently used forward model, EBSD-CVAE/GAN can take variables more than just orientation and generate corresponding EBSD patterns in a single run. The accuracy and quality of generated patterns are systematically evaluated. The model does not only summarize a distribution of backscattered electrons at a higher level, but also mitigates data scarcity in this field. Electron backscatter diffraction ; Discriminative model ; Parametric statistics ; Computer science ; Generative grammar ; Diffraction ; Artificial intelligence ; Pattern recognition (psychology) ; Materials science ; Optics ; Physics ; Mathematics ; Statistics Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Environmental DNA in Biodiversity Studies
Authors: Irdi Murataj | Angelo Angelini | Eleonora Cara | Samuele Porro | Burkhard Beckhoff | Yves Kayser | Philipp Hönicke | Richard Ciesielski | Christian Gollwitzer | Victor Soltwisch | Francesc Pérez‐Murano | Marta Fernández-Regúlez | Stefano Carignano | Luca Boarino | Micaela Castellino | Federico Ferrarese Lupi
Source: ACS Applied Materials & Interfaces (review, 2023-11-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hybrid Metrology for Nanostructured Optical Metasurfaces Metasurfaces have garnered increasing research interest in recent years due to their remarkable advantages, such as efficient miniaturization and novel functionalities compared to traditional optical elements such as lenses and filters. These advantages have facilitated their rapid commercial deployment. Recent advancements in nanofabrication have enabled the reduction of optical metasurface dimensions to the nanometer scale, expanding their capabilities to cover visible wavelengths. However, the pursuit of large-scale manufacturing of metasurfaces with customizable functions presents challenges in controlling the dimensions and composition of the constituent dielectric materials. To address these challenges, the combination of block copolymer (BCP) self-assembly and sequential infiltration synthesis (SIS), offers an alternative for fabrication of high-resolution dielectric nanostructures with tailored composition and optical functionalities. However, the absence of metrological techniques capable of providing precise and reliable characterization of the refractive index of dielectric nanostructures persists. This study introduces a hybrid metrology strategy that integrates complementary synchrotron-based traceable X-ray techniques to achieve comprehensive material characterization for the determination of the refractive index on the nanoscale. To establish correlations between material functionality and their underlying chemical, compositional and dimensional properties, TiO<sub>2</sub> nanostructures model systems were fabricated by SIS of BCPs. The results from synchrotron-based analyses were integrated into physical models, serving as a validation scheme for laboratory-scale measurements to determine effective refractive indices of the nanoscale dielectric materials. Materials science ; Nanotechnology ; Miniaturization ; Dielectric ; Metrology ; Characterization (materials science) ; Refractive index ; Nanostructure ; Nanolithography ; Fabrication ; Nanoscopic scale ; Synchrotron ; Optoelectronics ; Optics Metamaterials and Metasurfaces Applications ; Block Copolymer Self-Assembly ; Dielectric materials and actuators
Authors: Nikolaj A. Zhestkij | Svyatoslav A. Povarov | Yuri A. Mezenov | Sergey S. Rzhevskiy | Alena N. Kulakova | Valentin A. Milichko
Source: Photonics and Nanostructures - Fundamentals and Applications (article, 2023-11-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

UiO-66 metal organic framework as stable platform for non-linear optical applications Photonics ; Materials science ; Metal-organic framework ; Absorption (acoustics) ; Thermal stability ; Harmonics ; Eclipse ; Saturable absorption ; Optoelectronics ; Attenuation coefficient ; Metal ; Optics ; Chemistry ; Physics ; Physical chemistry ; Composite material Magnetism in coordination complexes ; Nonlinear Optical Materials Research ; Metal-Organic Frameworks: Synthesis and Applications