jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Li Li | Wei Guo | Shenggui Zhang | Ruibin Guo | Li Zhang
Source: Molecules (review, 2023-04-07)
Field: Materials Science — Biomaterials

Electrospun Nanofiber Membrane: An Efficient and Environmentally Friendly Material for the Removal of Metals and Dyes With the rapid development of nanotechnology, electrospun nanofiber membranes (ENM) application and preparation methods have attracted attention. With many advantages such as high specific surface area, obvious interconnected structure, and high porosity, ENM has been widely used in many fields, especially in water treatment, with more advantages. ENM solves the shortcomings of traditional means, such as low efficiency, high energy consumption, and difficulty in recycling, and it is suitable for recycling and treatment of industrial wastewater. This review begins with a description of electrospinning technology, describing the structure, preparation methods, and factors of common ENMs. At the same time, the removal of heavy metal ions and dyes by ENMs is introduced. The mechanism of ENM adsorption on heavy metal ions and dyes is chelation or electrostatic attraction, which has excellent adsorption and filtration ability for heavy metal ions and dyes, and the adsorption capacity of ENMs for heavy metal ions and dyes can be improved by increasing the metal chelation sites. Therefore, this technology and mechanism can be exploited to develop new, better, and more effective separation methods for the removal of harmful pollutants to cope with the gradually increasing water scarcity and pollution. Finally, it is hoped that this review will provide some guidance and direction for research on wastewater treatment and industrial production. Adsorption ; Metal ions in aqueous solution ; Industrial wastewater treatment ; Environmentally friendly ; Nanofiber ; Nanotechnology ; Pollutant ; Electrospinning ; Wastewater ; Sewage treatment ; Filtration (mathematics) ; Membrane ; Materials science ; Metal ; Environmental science ; Chemistry ; Environmental engineering ; Composite material ; Organic chemistry ; Metallurgy ; Polymer Electrospun Nanofibers in Biomedical Applications ; Membrane Separation Technologies ; Graphene and Nanomaterials Applications
Authors: Michael P. Crockett | Jeanette Piña | Achyut Ranjan Gogoi | Rémy F. Lalisse | Andrew Nguyen | Osvaldo Gutiérrez | Andy A. Thomas
Source: Journal of the American Chemical Society (article, 2023-05-03)
Field: Chemistry — Organic Chemistry

Breaking the <i>tert</i> -Butyllithium Contact Ion Pair: A Gateway to Alternate Selectivity in Lithiation Reactions The effects of Lewis basic phosphoramides on the aggregate structure of <i>t-</i>BuLi have been investigated in detail by NMR and DFT methods. It was determined that hexamethylphosphoramide (HMPA) can shift the equilibrium of <i>t-</i>BuLi to include the triple ion pair (<i>t</i>-Bu-Li-<i>t</i>-Bu)<sup>-</sup>/HMPA<sub>4</sub>Li<sup>+</sup> which serves as a reservoir for the highly reactive separated ion pair <i>t</i>-Bu<sup>-</sup>/HMPA<sub>4</sub>Li<sup>+</sup>. Because the Li-atom's valences are saturated in this ion pair, the Lewis acidity is significantly decreased; in turn, the basicity is maximized which allowed for the typical directing effects within oxygen heterocycles to be overridden and for remote sp<sup>3</sup> C-H bonds to be deprotonated. Furthermore, these newly accessed lithium aggregation states were leveraged to develop a simple γ-lithiation and capture protocol of chromane heterocycles with a variety of alkyl halide electrophiles in good yields. Chemistry ; Electrophile ; Deprotonation ; Lithium (medication) ; Lewis acids and bases ; Medicinal chemistry ; Computational chemistry ; Alkyl ; Ion ; Stereochemistry ; Organic chemistry ; Catalysis Coordination Chemistry and Organometallics ; Asymmetric Synthesis and Catalysis ; Synthesis and characterization of novel inorganic/organometallic compounds
Authors: Asmaa E. Kassab
Source: Archiv der Pharmazie (review, 2023-01-13)
Field: Chemistry — Organic Chemistry

Anticancer agents incorporating the <i>N</i>‐acylhydrazone scaffold: Progress from 2017 to present The N-acylhydrazone motif has been shown to be particularly adaptable and promising in the area of medicinal chemistry and drug development, due to its significant biological and pharmacological characteristics. Moreover, N-acylhydrazones are appealing synthetic and biological tools because of their simple and straightforward synthesis. This scaffold has emerged as a fundamental building block for the synthesis of bioactive compounds. Particularly, the N-acylhydrazone scaffold served as a base for the synthesis of a number of potent anticancer agents acting via different mechanisms. An updated summary of the anticancer activity of N-acylhydrazone derivatives described in the literature (from 2017 to 2022) is provided in the current review. It discusses the structure-activity relationship (SAR) of N-acylhydrazone derivatives exhibiting anticancer potential, which could be helpful in designing and developing new derivatives as effective antiproliferative candidates in the future. Scaffold ; Chemistry ; Combinatorial chemistry ; Anticancer drug ; Drug discovery ; Nanotechnology ; Drug ; Pharmacology ; Biochemistry ; Biology ; Materials science ; Medicine ; Biomedical engineering Synthesis and biological activity ; Enzyme function and inhibition ; Computational Drug Discovery Methods
Authors: Danfeng Tang | Changqian Quan | Su-Hua Huang | Wei Fan
Source: Frontiers in Nutrition (article, 2023-05-19)
Field: Chemistry — Analytical Chemistry

Integrating LC-MS and HS-GC-MS for the metabolite characterization of the Chinese medicinal plant Platostoma palustre under different processing methods <i>Platostoma palustre</i> (or <i>Mesona chinensis</i> Benth) is an important medicinal and edible plant in China and Southeast Asian countries. To study the effects of different processing methods on the quality, nutrition, and flavor of <i>P. palustre</i>, we adopted the LC-MS and HS-GC-MS to compare the influences of tedding (S), sweating (M), and drying (H) on the metabolites and volatile substances of <i>P. palustre</i>. Biochemical determinations revealed that the M treatment could promote the accumulation of the contents of total sugar, soluble sugar, and total pectin compared with the H and S treatments but decrease the total flavonoid contents. LC-MS and HS-GC-MS uncovered 98 differential metabolites and 27 differential volatile substances among the three treatments, respectively. Overall, the M treatment facilitated the stabilization and improvement of the quality of polysaccharides and volatile substances, while the H treatment could promote the level of amino acids in <i>P. palustre</i>. The current study provided a theoretical reference for establishing standardized processing methods and sustaining the quality stability of <i>P. palustre</i> in future. Chemistry ; Sugar ; Gas chromatography–mass spectrometry ; Metabolite ; Flavor ; Food science ; Traditional medicine ; Metabolomics ; Flavonoid ; Medicinal plants ; Chromatography ; Mass spectrometry ; Antioxidant ; Biochemistry ; Medicine Chromatography in Natural Products ; Traditional Chinese Medicine Analysis ; Bioactive natural compounds
Authors: Hossein Abolhassani | Mohammad Zaer | Seyed Abbas Shojaosadati | Sameereh Hashemi‐Najafabadi
Source: PLoS ONE (article, 2023-02-17)
Field: Materials Science — Biomaterials

Rapid generation of homogenous tumor spheroid microtissues in a scaffold-free platform for high-throughput screening of a novel combination nanomedicine Combination nanomedicine is a potent strategy for cancer treatment. Exploiting different mechanisms of action, a novel triple drug delivery system of 5-fluorouracil, curcumin, and piperine co-loaded human serum albumin nanoparticles (5FU-CUR-PIP-HSA-NPs) was developed via the self-assembly method for suppressing breast tumor. Both hydrophobic and hydrophilic drugs were successfully encapsulated in the HSA NPs with a high drug loading efficiency (DLE) of 10%. Successful clinical translation of nanomedicines, however, is a challenging process requiring considerable preclinical in vitro and in vivo animal tests. The aim of this study was to develop a homemade preclinical 3D culture model in the standard 96-well plates in a cost and time-effective novel approach for the rapid generation of homogenous compact tumor spheroids for disease modeling, and anticancer therapeutic/nanomedicine screening. The knowledge of drug screening can be enhanced by employing such a model in a high-throughput manner. Accordingly, to validate the formulated drug delivery system and investigate the cellular uptake and cytotoxicity effect of the nanoformulation, 3D tumor spheroids were employed. The practicality of the nanomedicine system was substantiated in different tests. The in vitro uptake of the NPs into the tight 3D tumor spheroids was facilitated by the semi-spherical shape of the NPs with a proper size and surface charge. 5FU-CUR-PIP-HSA-NPs demonstrated high potency of migration inhibition as a part of successful anti-metastatic therapy as well. The remarkable differences in 2D and 3D cytotoxicities emphasize the importance of employing 3D tumor models as an intermediate step prior to in vivo animal experiments for drug/nanomedicine screening. Nanomedicine ; Spheroid ; In vivo ; Drug delivery ; Curcumin ; Drug ; In vitro ; Cytotoxicity ; Pharmacology ; Biomedical engineering ; Chemistry ; Nanotechnology ; Cancer research ; Nanoparticle ; Materials science ; Medicine ; Biology ; Biochemistry Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; 3D Printing in Biomedical Research
Authors: Ahmed Ragab | Seham A. Ibrahim | Dina S. Aboul‐Magd | Mohamed H. Baren
Source: RSC Advances (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

One-pot synthesis of pyrazolo[4,3-<i>d</i>]thiazole derivatives containing α-aminophosphonate as potential Mur A inhibitors against MDR pathogens with radiosterilization and molecular modeling simulation The present study involves the synthesis of a new series of α-aminophosphonate derivatives in good yields with a simple workup <i>via</i> the Kabachnik-Fields reaction using lithium perchlorate (LiClO<sub>4</sub>) as a catalyst to facilitate the reaction. All the newly synthesized compounds were confirmed using various physical, spectroscopic, and analytical data, and the obtained results correlated with the proposed molecular structure. The <i>in vitro</i> antimicrobial activities of each compound were evaluated against different clinical isolates. The results indicated that among these derivatives, two compounds (5a and 5b) were the most active and displayed potent activity with MICs in the range from 0.06 to 0.25 μg mL<sup>-1</sup> compared with fosfomycin and fluconazole as standard antibiotics. Moreover, the synthesized phosphonates displayed a broad spectrum of bactericidal and fungicidal activities depending on MICs, MBCs/MFCs, and the time-kill kinetics. In addition, the checkerboard assay showed synergistic and partial synergistic activities between the active compounds combined with fosfomycin and fluconazole. Furthermore, the SEM images showed distinct ruptures of the OM integrity of the FOS-R <i>E. coli</i> at their MICs, which was further indicated by the increased EtBr accumulation within the bacterial cells. Moreover, active derivatives revealed MurA inhibitory activity with IC<sub>50</sub> values of 3.8 ± 0.39 and 4.5 ± 0.23 μM compared with fosfomycin (IC<sub>50</sub> = 12.7 ± 0.27 μM). To our surprise, exposing 5a and 5b compounds to different gamma radiation doses revealed that 7.0 kGy eradicated the microbial load completely. Finally, the results of quantum chemical study supported the binding mode obtained from the docking study performed inside the active site of MurA (PDB: 1UAE), suggesting that these phosphonates may be promising safe candidates for MDR infection therapy clinical trials with no toxic effects on the normal human cells. Fosfomycin ; Thiazole ; Chemistry ; Antimicrobial ; Fluconazole ; Minimum inhibitory concentration ; In vitro ; Nuclear chemistry ; Stereochemistry ; Combinatorial chemistry ; Biochemistry ; Antifungal ; Organic chemistry ; Microbiology ; Biology Organophosphorus compounds synthesis ; Synthesis and Characterization of Heterocyclic Compounds ; Pneumocystis jirovecii pneumonia detection and treatment
Authors: Kai Wang | Shun‐Yu Yao | Zhaoyi Wang | Liyin Shen | Dong‐Sheng Guo | Yang Zhu | Xiayan Yang | Qifeng Yu | Changyou Gao
Source: Advanced Healthcare Materials (article, 2023-10-16)
Field: Chemistry — Inorganic Chemistry

A Sequential Dual Functional Supramolecular Hydrogel with Promoted Drug Release to Scavenge ROS and Stabilize HIF‐1α for Myocardial Infarction Treatment Myocardial infarction (MI) has a characteristic inflammatory microenvironment due to the overproduction of reactive oxygen species (ROS) and causes the extraordinary deposition of collagen and thereby fibrosis. An on-demand adaptive drug releasing hydrogel is designed to modulate the inflammatory microenvironment and inhibit cardiac fibroblasts (CFs) proliferation post MI by scavenging the overproduced ROS and releasing 1,4-dihydrophenonthrolin-4-one-3-carboxylic acid (DPCA) to maintain the expression of hypoxia-inducible factor 1α (HIF-1α). DPCA is prefabricated to a prodrug linked with disulfide bond (DPCA-S-S-OH). The DPCA-S-S-OH and carboxylated calixarene (CSAC4A) are grafted onto the backbone of methacrylated hyaluronic acid (HAMA) to obtain HAMA-S-S-DPCA and HAMA-CA, respectively, which are further reacted to form a dual network hydrogel (R<sup>+</sup> /DPCA(CA)) with covalent linking and host-guest interaction between DPCA and CSAC4A. The ROS-triggered hydrolysis of ester bond and subsequently sustaining release of DPCA from the cavity of CSAC4A jointly cause the constant expression of HIF-1α, which significantly restricts the CFs proliferation, leading to suppressed fibrosis and promoted heart repair. Dual (grammatical number) ; Drug ; Supramolecular chemistry ; Myocardial infarction ; Materials science ; Self-healing hydrogels ; Drug delivery ; Pharmacology ; Combinatorial chemistry ; Chemistry ; Nanotechnology ; Medicine ; Cardiology ; Polymer chemistry ; Organic chemistry ; Molecule Metal-Organic Frameworks: Synthesis and Applications ; Cancer, Hypoxia, and Metabolism ; Nanoplatforms for cancer theranostics
Authors: Lei Cheng | Yawen Tang | Kostya Ostrikov | Quanjun Xiang
Source: Angewandte Chemie International Edition (review, 2023-10-28)
Field: Materials Science — Materials Chemistry

Single‐Atom Heterogeneous Catalysts: Human‐ and AI‐Driven Platform for Augmented Designs, Analytics and Reality‐Enabled Manufacturing Heterogeneous catalysts with targeted functionality can be designed with atomic precision, but it is challenging to retain the structure and performance upon the scaled-up manufacturing. Particularly challenging is to ensure the "atomic economy", where every catalytic site is most gainfully utilized. Given the emerging synergistic integration of human- and artificial intelligence (AI)-driven augmented designs (AD), augmented analytics (AA), and augmented reality manufacturing (AM) platforms, this minireview focuses on single-atom heterogeneous catalysts (SAHCs) and examines the current status, challenges, and future perspectives of translating atomic-level structural precision and data-driven discovery to next-generation industrial manufacturing. We critically examine the atomistic insights into structure-driven SAHCs functionality and discuss the opportunities and challenges on the way towards the synergistic human-AI collaborative data-driven platform capable of monitoring, analyzing, manufacturing, and retaining the atomic-scale structure and functions. Enhanced by the atomic-level AD, AA, and AM, evolving from the current high-throughput capabilities and digital materials manufacturing acceleration, this synergistic human-AI platform is promising to enable atom-efficient and atomically precise heterogeneous catalyst production. Augmented reality ; Analytics ; Atom (system on chip) ; Human–computer interaction ; Catalysis ; Computer science ; Nanotechnology ; Materials science ; Chemistry ; Data science ; Embedded system Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Machine Learning in Materials Science
Authors: J. Terence Blaskovits | Rubén Laplaza | Sergi Vela | Clémence Corminbœuf
Source: Advanced Materials (article, 2023-10-10)
Field: Materials Science — Materials Chemistry

Data‐Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top‐Down/Bottom‐Up Design The high-throughput exploration and screening of molecules for organic electronics involves either a 'top-down' curation and mining of existing repositories, or a 'bottom-up' assembly of user-defined fragments based on known synthetic templates. Both are time-consuming approaches requiring significant resources to compute electronic properties accurately. Here, 'top-down' is combined with 'bottom-up' through automatic assembly and statistical models, thus providing a platform for the fragment-based discovery of organic electronic materials. This study generates a top-down set of 117K synthesized molecules containing structures, electronic and topological properties and chemical composition, and uses them as building blocks for bottom-up design. A tool is developed to automate the coupling of these building blocks at their C(sp2/sp)-H bonds, providing a fundamental link between the two dataset construction philosophies. Statistical models are trained on this dataset and a subset of resulting top-down/bottom-up compounds, enabling on-the-fly prediction of ground and excited state properties with high accuracy across organic compound space. With access to ab initio-quality optical properties, this bottom-up pipeline may be applied to any materials design campaign using existing compounds as building blocks. To illustrate this, over a million molecules are screened for singlet fission. tThe leading candidates provide insight into the features promoting this multiexciton-generating process. Top-down and bottom-up design ; Computer science ; Template ; Chemical space ; Electronics ; Pipeline (software) ; Organic electronics ; Set (abstract data type) ; Materials science ; Nanotechnology ; Drug discovery ; Bioinformatics ; Chemistry ; Engineering Machine Learning in Materials Science ; Quantum Dots Synthesis And Properties ; Computational Drug Discovery Methods
Authors: Sandipp Krishnan Ravi | Indranil Roy | Subhrajit Roychowdhury | Bojun Feng | Sayan Ghosh | Christopher Reynolds | Rajnikant V. Umretiya | Raúl B. Rebak | Andrew Hoffman
Source: Computational Materials Science (article, 2023-08-30)
Field: Materials Science — Materials Chemistry

Elucidating precipitation in FeCrAl alloys through explainable AI: A case study A primary challenge of using FeCrAl in high temperature industrial settings is the formation of α′-precipitates that causes brittleness in the alloy, resulting in failure through fracture. The precipitation causes hardness change during thermal aging which is sensitive to both alloy composition and experimental condition (i.e., temperature and time of heat treatment). A Gaussian Process Regression (GPR) model is built on the hardness data collected at GE Research. Subsequently, for the first time, SHapley Additive exPlanations (SHAP) built upon the GPR is used as an Explainable Artificial Intelligence (XAI) tool to understand the effect of feature values in driving the hardness change. SHAP analysis has confirmed that the primary chemical driver for α′ age hardening in the FeCrAl system is Cr as expected. However, the analysis also indicated that Al does not have a clear trend of only suppressing the formation of α′ which contradicts current literature. This lack of a trend on the effect of Al on age hardening may be due to Al ability to both suppress thermodynamically and enhance kinetically the formation of α′. Similarly, SHAP analysis points towards Mo having no clear trend towards either enhancing or suppressing α′. This study indicates that more in depth studies focusing on both the chemistry and different aging temperatures (to study kinetics) should be performed to better understand the aging of this system. Precipitation hardening ; Alloy ; Precipitation ; Kriging ; Hardening (computing) ; Brittleness ; Materials science ; Kinetics ; Metallurgy ; Thermodynamics ; Computer science ; Composite material ; Physics ; Meteorology Nuclear Materials and Properties ; Hydrogen embrittlement and corrosion behaviors in metals ; Nuclear reactor physics and engineering
Authors: Yi‐Ting Tsai | Yu Lun Huang | Chun Che Lin
Source: ACS Applied Optical Materials (article, 2023-02-24)
Field: Materials Science — Materials Chemistry

Infrared to Short-Wave Infrared-Emitting Phosphors for Light-Emitting Diode Applications In the past decade, near-infrared (NIR) materials have been developed for sensor applications. NIR light-emitting diodes (LEDs) facilitate roadside high-accuracy light detection and ranging, thus enhancing driver safety and confidence. With advancements in wearable technology, individuals, particularly young people, have exhibited a desire to track their own health. Thus, nonintrusive light detection is likely to become the mainstream of detection technology. However, short-wave infrared (SWIR) phosphors are still under development. In the present study, we explored materials with the potential for NIR to SWIR emission, such as Eu2+ (ultrahigh crystal field), Cr3+ (six-fold coordination), and Ni2+ (six-fold coordination) activators. Ni2+ is a suitable SWIR activator; however, its blue light (450 nm) absorption ability is weak. The high-efficiency transfer of energy from Eu2+ and Cr3+ to Ni2+ opens a new avenue for research on SWIR phosphors. We further sorted the materials with high potentials for bioimaging and image recognition applications. SWIR light can penetrate deep into biological tissues and be used to observe the characteristic absorption frequencies of various functional groups. Therefore, SWIR light is used in wearable technology, clinical diagnosis, and chair-side dental checkup. With the help of the artificial intelligence of things technology, image recognition facilitates fast and nondestructive detection. In the future, SWIR phosphors, which help avoid high temperature and working noise, may replace traditional halogen lamps. Our findings reveal the key factors influencing SWIR phosphors and provide insights into the application design. The tunable emission of SWIR phosphors in the 1000–1700 nm spectral range facilitates their widespread applications. Phosphor ; Optoelectronics ; Light-emitting diode ; Materials science ; Night vision ; Infrared ; Diode ; Wearable computer ; Near-infrared spectroscopy ; Computer science ; Optics ; Artificial intelligence ; Physics ; Embedded system Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics