jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Umbreen Khattak | Samin Jan | Rehman Ullah | Tauheed ul Haq | Muhammad Nauman Khan | Majid Iqbal | Alevcan Kaplan | Abdul Rehman | Mohamed Farouk Elsadek | M. Ajmal Ali
Source: Green Processing and Synthesis (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Green synthesis and physical characterization of zinc oxide nanoparticles (ZnO NPs) derived from the methanol extract of <i>Euphorbia dracunculoides</i> Lam. (Euphorbiaceae) with enhanced biosafe applications Abstract Euphorbia dracunculoides Lam. possesses significant biological potential due to its rich bioactive compounds. To enhance this potential, zinc oxide nanoparticles (ZnO NPs) were synthesized using the methanolic extract of E. dracunculoides , exploiting ZnO NPs’ superior physiochemical properties and bioavailability. The synthesis of ZnO NPs was confirmed through UV–Vis spectroscopy (with an absorption maximum at 368 nm), X-ray diffraction (crystalline nature), Fourier transform infrared spectroscopy (functional groups involved in Zn²⁺ reduction), scanning electron microscopy (rod-shaped and triangular morphologies, average size 79 nm), and EDX (presence of Zn and O). The ED-ZnO NPs exhibited dose-dependent cytotoxicity against U87 cells (IC 50 : 229.51 µg·mL −1 ) and anti-leishmanial activity against Leishmania tropica promastigotes (IC 50 : 9.11 µg·mL −1 ). Additionally, in vivo studies demonstrated significant antihyperlipidemic effects, with decreased cholesterol, triglyceride, and low-density lipoprotein levels, and increased high-density lipoprotein levels. ED-ZnO NPs also normalized alkaline phosphatase, alanine transaminase, aspartate transaminase, total bilirubin, creatinine, urea, and glucose levels compared to controls. Overall, ED-ZnO NPs effectively enhance the bioactive compounds’ efficacy in treating various disorders. Euphorbiaceae ; Euphorbia ; Zinc ; Methanol ; Nanoparticle ; Characterization (materials science) ; Traditional medicine ; Chemistry ; Materials science ; Nanotechnology ; Organic chemistry ; Botany ; Biology ; Medicine Nanoparticles: synthesis and applications ; Essential Oils and Antimicrobial Activity ; Phytochemistry and Bioactivity Studies
Authors: Muhammad Armaghan | Khushbukhat Khan | Muhammad Irfan | Amna Hafeez | Sameen Zafar | Zeeshan Javed | Javad Sharifi‐Rad | Monica Butnariu | Ioan Sărac | Iulia Cristina Bagiu | Radu Vasile Bagiu
Source: European journal of medical research (article, 2024-02-07)
Field: Materials Science — Biomaterials

Koetjapic acid: unveiling its potential as a saviour in the realm of biological and medicinal properties, with a focus on anticancer mechanism of action Scientists have been compelled to search for alternative treatments due to the increasing prevalence of chemoresistance as well as the agonising and distressing side effects of both chemotherapy and radiation. Plant extracts have been exploited to treat various medical conditions for ages. Considering this fact, the main focus of various recent studies that are being conducted to find new and potent anticancer drugs involves the identification and utilisation of potential therapeutic chemicals present in plant extracts. Koetjapic acid (KJA), which belongs to the family of triterpenes, is primarily isolated from Sandoricum koetjape. Ongoing investigations into its therapeutic applications have revealed its tendency to impede the growth and proliferation of cancer cells. Koetjapic acid activates the intrinsic apoptotic pathway and promotes the death of cancer cells. Moreover, it inhibits angiogenesis and the dissemination of tumour (metastasis) by targeting the VEGF signalling cascade. Therefore, this study aims to elucidate the underlying mechanism of anticancer activity of koetjapic acid, providing significant insight into the compound's potential as an anticancer agent. Mechanism (biology) ; Apoptosis ; Metastasis ; Mechanism of action ; Angiogenesis ; Cancer ; Pharmacology ; Cancer cell ; Cancer research ; Biology ; Medicine ; Computational biology ; Chemistry ; Biochemistry ; Genetics Phytochemistry and Bioactive Compounds ; Phytochemical compounds biological activities ; Natural product bioactivities and synthesis
Authors: Zixiao Jiang | Junyu Mou | Jian Feng | Shunan Zhang | Dan Li | Yangyang Liu
Source: Pharmaceuticals (article, 2024-09-11)
Field: Chemistry — Organic Chemistry

Comparative Analysis of Volatile Components in Chi-Nan and Ordinary Agarwood Aromatherapies: Implications for Sleep Improvement Agarwood, a precious traditional medicinal herb and fragrant material, is known for its sedative and sleep-improving properties. This study explores the mechanisms underlying the aromatherapy effects of Chi-Nan agarwood and ordinary agarwood in improving sleep. Using a combination of gas chromatography-mass spectrometry (GC-MS), network pharmacology, and molecular docking techniques, we identified and c ompared the chemical compositions and potential molecular targets of both types of agarwood. The GC-MS analysis detected 87 volatile components across six types of agarwood aromatherapy, with 51 shared between Chi-Nan and ordinary agarwood, while each type also had 18 unique components. Ordinary agarwood was found to be richer in sesquiterpenes and small aromatic molecules, whereas Chi-Nan agarwood contained higher levels of chromones. These differences in chemical composition are likely responsible for the distinct sleep-improving effects observed between the two types of agarwood. Through network pharmacology, 100, 65, and 47 non-repetitive target genes related to sleep improvement were identified for components shared by both types of agarwood (CSBTs), components unique to common agarwood (CUCMs), and components unique to Chi-Nan agarwood (CUCNs), respectively. The constructed protein-protein interaction (PPI) networks revealed that key targets such as <i>MAOA</i>, <i>MAOB</i>, <i>SLC6A4</i>, and <i>ESR1</i> are involved in the sleep-improving mechanisms of agarwood aromatherapy. Molecular docking further confirmed the strong binding affinities of major active components, such as 5-Isopropylidene-6-methyldeca-369-trien-2-one and 2-(2-Phenylethyl)chromone, with these core targets. The results suggest that agarwood aromatherapy enhances sleep quality through both hormonal and neurotransmitter pathways, with ordinary agarwood more deeply mediating hormonal regulation, while Chi-Nan agarwood predominantly influences neurotransmitter pathways, particularly those involving serotonin and GABA. This study provides valuable insights into the distinct therapeutic potentials of Chi-Nan and ordinary agarwood, highlighting their roles in sleep improvement and offering a foundation for future research in the clinical application of agarwood-based aromatherapy. Agarwood ; Traditional medicine ; Chromone ; Chemistry ; Medicine ; Stereochemistry Wood and Agarwood Research ; Forensic Fingerprint Detection Methods ; Plant biochemistry and biosynthesis
Authors: Yang Zhang | Hong‐Ming Chen | Mei‐Jin Lin
Source: Advanced Optical Materials (article, 2024-07-02)
Field: Materials Science — Materials Chemistry

Chiral Self‐Discrimination Induced Luminescence Vapochromism of Binaphthol Imides for Anti‐Counterfeiting and Data Encryption Abstract Chiral self‐discrimination plays a critical role in supramolecular chemistry and materials science. However, an ideal strategy for achieving chiral self‐discrimination remains elusive due to the inevitable nonspecific binding of incorrect enantiomers, and insufficient intrinsic optical activity of chiral molecules. Herein, a novel 1,1′‐binaphthol (BINOL) derivative with an imide group fused at the peri ‐position of one naphthol scaffold is developed, which combines the dual functionalities of aggregation‐induced emission characteristic of BINOLs, and high emission of 1,8‐naphthalimides. The multiple molecular recognition between two hydroxyl groups in BINOL units and two carbonyl groups in 1,8‐naphthalimide moieties endows the precise chiral self‐discrimination behaviors. As expected, the homochiral aggregates exhibit reversible phase transitions, switching from non‐emission to bright green emission upon absorption and desorption of methanol vapor. In contrast, the heterochiral conglomerates exhibit irreversible yellow emission changes due to the impact of chiral self‐discrimination. Such chiral self‐discrimination‐induced luminescence vapochromism can be further applied to high‐level anti‐counterfeiting and data encryption. This work provides a new perspective on smart chiral organic materials based on chiral self‐discrimination. Materials science ; Luminescence ; Supramolecular chemistry ; Enantiomer ; Imide ; Molecule ; Photochemistry ; Chemical physics ; Organic chemistry ; Optoelectronics ; Chemistry ; Polymer chemistry Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; Crystallography and molecular interactions
Authors: Emadeldeen Hassan | Andrey B. Evlyukhin | Antonio Calà Lesina
Source: Laser & Photonics Review (article, 2024-11-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Anapole Plasmonic Meta‐Atoms for Nearly Transparent Metamaterials Abstract Anapole states are fascinating for providing the seemingly contradictory properties of near‐field enhancement and negligible scattering. These states are desirable to reduce the cross‐coupling between meta‐atoms in metamaterials. In dielectrics, anapoles are obtainable in simple but relatively large nanostructures. In metals, they are reported in composite designs that may not be appropriate as metamaterials' building blocks. Here, whether the anapole effect is obtainable in single and compact plasmonic nanostructures is investigated. Planar designs of plasmonic meta‐atoms are presented and the anapole formation is explained using various multipole decomposition techniques. Due to the small nanostructure sizes compared to the wavelength, the toroidal dipole is small and does not play a principal role in the anapole formation. Therefore, the anapole can be qualitatively explained via destructive interference between quasi‐static electric dipoles associated with complementary subvolumes of the nanostructure. The anapole meta‐atom concept is tested by numerically demonstrating nearly transparent metasurfaces and metamaterials with high densities of near‐field hot‐spots. Moreover, strategies are discussed to tune the anapole state via polarization rotation, modification of the hosting domain, or re‐design of the meta‐atoms. Anapole plasmonic meta‐atoms can enable metamaterials with combined local field concentration and controllable transparency for applications in nonlinear and tunable nanophotonics. Metamaterial ; Plasmon ; Physics ; Optoelectronics ; Nanotechnology ; Materials science Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Thermal Radiation and Cooling Technologies
Authors: Quynh Anh T. Nguyen | Thi H. Ho | Tran Bao Tien | Yoshiyuki Kawazoe | Viet Q. Bui
Source: Materials Today Physics (article, 2024-08-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Data-driven design of high-curie temperature full-heusler alloys for spintronic applications Spintronics ; Materials science ; Curie temperature ; Condensed matter physics ; Curie ; Ferromagnetism ; Engineering physics ; Physics Heusler alloys: electronic and magnetic properties ; Machine Learning in Materials Science ; Superconducting Materials and Applications
Authors: Jianan Yuan | Jiachen Wan | Zihui Liu | Cong Deng | Qinghua Lu
Source: Materials Today Chemistry (article, 2024-12-14)
Field: Materials Science — Polymers and Plastics

Recent progress in acrylate/acrylamide photosensitive polyimides: Synthesis and application Acrylamide ; Acrylate ; Materials science ; Polymer science ; Chemical engineering ; Polymer chemistry ; Polymer ; Copolymer ; Composite material ; Engineering Synthesis and properties of polymers ; Photopolymerization techniques and applications ; Silicone and Siloxane Chemistry
Authors: Ting Ren | Ruikun Wang | Yang Zhang | Shengqiang Nie | Shaoyun Guo | Xianlong Zhang
Source: Journal of Applied Polymer Science (article, 2024-10-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hollow glass microsphere/polybutadiene composites with low dielectric constant and ultralow dielectric loss in high‐frequency Abstract High‐frequency dielectric materials have been widely and rapidly applied in areas such as automotive radar, Internet of Things, artificial intelligence, and quantum computing. Currently, the challenge in high‐frequency dielectric materials lies in reducing the dielectric constant ( D k ) and dielectric loss ( D f ) without sacrificing its mechanical properties. This study addresses this challenge by introducing air, as the most common “low dielectric factor,” into the polymer matrix in the form of hollow glass microspheres. Meanwhile, the reactive vinyl groups were also introduced onto the surface of the hollow glass microspheres, enabling an interfacial chemical reaction between the side vinyl groups of polybutadiene and its surface so that the organic–inorganic interface compatibility and interface peel strength are simultaneously improved. Consequently, the minimum D k of 1.29 and D f of 0.0012 in 3–18 GHz are achieved, and the interface peel strength also reaches 0.65 N/mm. Molecular dynamics simulations, analysis of dielectric properties, and interface peel strength reveal the influence of hollow glass microspheres' morphology and chemical structure on their high‐frequency dielectric performance and adhesive strength. This paper provides effective strategies for the structural design and preparation of high‐frequency, low‐dielectric composites, contributing to the further development of next‐generation microwave communication devices towards higher frequencies and faster information transmission. Dielectric ; Materials science ; Composite material ; Glass microsphere ; Polybutadiene ; Microsphere ; Dielectric loss ; High-κ dielectric ; Constant (computer programming) ; Polymer ; Copolymer ; Chemical engineering Electromagnetic wave absorption materials ; Dielectric materials and actuators ; Advanced Antenna and Metasurface Technologies
Authors: Junjie Hu | Peng Wu | Yulin Li | Qi Li | Shiyi Wang | Yang Liu | Kun Qian | Guang Yang
Source: Pharmaceuticals (article, 2024-09-30)
Field: Materials Science — Materials Chemistry

Discovering Photoswitchable Molecules for Drug Delivery with Large Language Models and Chemist Instruction Training <b>Background:</b> As large language models continue to expand in size and diversity, their substantial potential and the relevance of their applications are increasingly being acknowledged. The rapid advancement of these models also holds profound implications for the long-term design of stimulus-responsive materials used in drug delivery. <b>Methods:</b> The large model used Hugging Face's Transformers package with BigBird, Gemma, and GPT NeoX architectures. Pre-training used the PubChem dataset, and fine-tuning used QM7b. Chemist instruction training was based on Direct Preference Optimization. Drug Likeness, Synthetic Accessibility, and PageRank Scores were used to filter molecules. All computational chemistry simulations were performed using ORCA and Time-Dependent Density-Functional Theory. <b>Results:</b> To optimize large models for extensive dataset processing and comprehensive learning akin to a chemist's intuition, the integration of deeper chemical insights is imperative. Our study initially compared the performance of BigBird, Gemma, GPT NeoX, and others, specifically focusing on the design of photoresponsive drug delivery molecules. We gathered excitation energy data through computational chemistry tools and further investigated light-driven isomerization reactions as a critical mechanism in drug delivery. Additionally, we explored the effectiveness of incorporating human feedback into reinforcement learning to imbue large models with chemical intuition, enhancing their understanding of relationships involving -N=N- groups in the photoisomerization transitions of photoresponsive molecules. <b>Conclusions:</b> We implemented an efficient design process based on structural knowledge and data, driven by large language model technology, to obtain a candidate dataset of specific photoswitchable molecules. However, the lack of specialized domain datasets remains a challenge for maximizing model performance. Computer science ; Chemist ; Relevance (law) ; Language model ; Data science ; Artificial intelligence ; Chemistry Machine Learning in Materials Science ; Photochromic and Fluorescence Chemistry ; Advanced biosensing and bioanalysis techniques
Authors: Weihua Ji | W.E. Wallace
Source: Analytical Chemistry (article, 2024-10-08)
Field: Chemistry — Spectroscopy

Comprehensive Data Evaluation Methods Used in Developing the SWGDRUG Mass Spectral Reference Library for Seized Drug Identification The mass spectral library of the Scientific Working Group for the Analysis of Seized Drugs (SWGDRUG) is the most comprehensive free reference database of its kind in the world. It provides reliable mass spectra for identification of seized drugs, their metabolites, and related forensic compounds when using gas chromatography/mass spectrometry (GC/MS). The SWGDRUG library (version 3.13) contains spectra for 3598 compounds. All spectra are evaluated by the Mass Spectrometry Data Center (MSDC) at the National Institute of Standards and Technology (NIST). Over the past few years, new evaluation methods aided by improved software have been developed. First, all chemical information, such as chemical structure and name, is confirmed. Second, the product ions in each spectrum are verified to match the compound structure using the <i>NIST MS Interpreter</i> software tool. Subsequently, the mass spectra are compared to the same or similar compounds across six different mass spectral reference libraries using three distinct library search methods. Additionally, the <i>NIST Artificial Intelligence Retention Indices</i> (AIRI) software is used to help confirm the corresponding compounds of spectra, especially for those without molecular ions. Low-quality and incorrect spectra are rejected for inclusion in the library. Chemistry ; Identification (biology) ; Chromatography Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Analytical Chemistry and Chromatography
Authors: Matthias Neumann | Tom Philipp | Marcel Häringer | Gregor Neusser | Joachim R. Binder | Christine Kranz
Source: Batteries & Supercaps (article, 2024-01-23)
Field: Materials Science — Surfaces, Coatings and Films

Stochastic 3D Modeling of Nanostructured NVP/C Active Material Particles for Sodium‐Ion Batteries Abstract A data‐driven modeling approach is presented to quantify the influence of morphology on effective properties in nanostructured sodium vanadium phosphate / carbon composites (NVP/C), which are used as cathode material in sodium‐ion batteries. This approach is based on the combination of advanced imaging techniques, experimental nanostructure characterization and stochastic modeling of the 3D nanostructure consisting of NVP, carbon and pores. By 3D imaging and subsequent post‐processing involving image segmentation, the spatial distribution of NVP is resolved in 3D, and the spatial distribution of carbon and pores is resolved in 2D. Based on this information, a parametric stochastic model, specifically a Pluri‐Gaussian model, is calibrated to the 3D morphology of the nanostructured NVP/C particles. Model validation is performed by comparing the nanostructure of simulated NVP/C composites with image data in terms of morphological descriptors which have not been used for model calibration. Finally, the stochastic model is used for predictive simulation to quantify the effect of varying the amount of carbon while keeping the amount of NVP constant. The presented methodology opens new possibilities for a ressource‐efficient optimization of the morphology of NVP/C particles by modeling and simulation. Ion ; Sodium ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Metallurgy ; Engineering ; Organic chemistry Electron and X-Ray Spectroscopy Techniques ; Digital Image Processing Techniques ; Medical Image Segmentation Techniques
Authors: Kristen E. Gardner | Louis de Lescure | Melissa A. Hardy | Jin Tan | Matthew S. Sigman | Robert S. Paton | Richmond Sarpong
Source: Chemical Science (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Modular synthesis of aryl amines from 3-alkynyl-2-pyrones The synthesis of aryl amines from 3-alkynyl-2-pyrones and various amines is described. Mechanistically, the aryl amines are proposed to arise from the 3-alkynyl-2-pyrone substrates through their selective opening in a 1,6-fashion by secondary amines followed by decarboxylation and an unexpected rearrangement. The proposed mechanism is supported by quantum chemical transition-state calculations, which are consistent with the regiochemical outcome. The scope of this transformation spans a variety of 3-alkynyl-2-pyrones and a range of secondary amines. The influence of the secondary amine coupling partners on reaction efficiency was elucidated through data-driven modeling as well as scope exploration. These latter studies revealed that the steric bulk of the secondary amine coupling partner under the reaction conditions serves as a strong indicator of overall reaction efficiency. Chemistry ; Amine gas treating ; Decarboxylation ; Steric effects ; Aryl ; Combinatorial chemistry ; Transition state ; Organic chemistry ; Catalysis Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Catalytic Alkyne Reactions
Authors: Gayatri Iyer | Aniruddha B. Pandit
Source: Industrial & Engineering Chemistry Research (article, 2024-07-03)
Field: Materials Science — Materials Chemistry

Bridging Ingenuity and Utility in Cavitation─A Pioneer’s Predicament Cavitational transformation is emerging as a new chemical process intensification technique. The primary objective of this study is to gain a comprehensive understanding of the academic-practitioner gap in India in the context of the phenomenon of cavitation. By employing Diffusion of Innovations theory, this work traces the entire journey of cavitation as a beneficial technology, since its inception in 1992 by its pioneer, who is also the second author of this paper. The evolution is split into four time periods, each of which has been analyzed in terms of the various adopter categories and the industrial challenges that were encountered. The paper then outlines various factors that could prevent the adoption of cavitation, such as the role of the government, human factors, and the role of artificial intelligence. It also provides suitable future directions to help the pioneer of cavitation make his work useful to practitioners. Ingenuity ; Bridging (networking) ; Cavitation ; Computer science ; Astrobiology ; Nanotechnology ; Materials science ; Epistemology ; Philosophy ; Computer security ; Physics ; Acoustics Ultrasound and Cavitation Phenomena ; Anesthesia and Neurotoxicity Research