jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Vincenzo Caroprese | Cem Tekin | Veronika Cencen | Majid Mosayebi | Navid Asmari | Tanniemola B. Liverpool | Derek N. Woolfson | Georg E. Fantner | Maartje M. C. Bastings
Source: Nature Chemistry (article, 2025-02-13)
Field: Materials Science — Biomaterials

Interface flexibility controls the nucleation and growth of supramolecular networks Supramolecular networks are abundantly present in nature and, like crystalline materials, often develop from an initial nucleation site, followed by growth based on directional interactions between components. Traditionally, the binding strength and directionality of interactions is thought to dictate nucleation and crystal growth, whereas structural flexibility favours defects. Usually, macromonomers present multiple binding sites with relative intramolecular flexibility, but the effects of such flexibility on regulating network formation have been given little attention. Here we introduce the concept of 'interface flexibility' and demonstrate its critical importance in the nucleation and growth of supramolecular networks. As a model system, we use trisymmetric DNA-based macromonomers, which organize into hexagonal networks through weak π-π interactions at their tips. The directional nature and low spatial tolerance of π-π interactions mean that small shifts in orientation have a large effect on effective valency. We show that too much interface flexibility disrupts network formation, regardless of affinity. Tuning the interface flexibility greatly expands the available design space for synthetic supramolecular materials. Chemistry ; Nucleation ; Flexibility (engineering) ; Supramolecular chemistry ; Interface (matter) ; Nanotechnology ; Crystallography ; Molecule ; Crystal structure ; Organic chemistry Supramolecular Self-Assembly in Materials ; Surface Chemistry and Catalysis ; Calcium Carbonate Crystallization and Inhibition
Authors: Q. Liang | Yu Xia | Jianmei Che | Yang Liu | Hong Zhang | Jie Guo | Qingyu Xu | Huiting Xue
Source: Journal of Dairy Science (article, 2025-05-12)
Field: Chemistry — Analytical Chemistry

Detection of water adulteration levels in milk using near-infrared spectroscopy combined with chemometrics Milk is a nutrient-rich food, and water adulteration in milk can reduce its quality and increase food safety risks. Nondestructive and efficient detection of milk adulteration levels is crucial to addressing this issue. This study employed a portable near-infrared spectrometer to measure and analyze the absorbance of milk samples within the wavelength range of 900 to 1,800 nm. Based on the original spectra, models such as soft independent modeling of class analogy (SIMCA), naive Bayes, k-nearest neighbors, and support vector machine were constructed for the discrimination of water-adulterated milk. Preprocessing methods including Savitzky-Golay convolutional smoothing, Savitzky-Golay filtered derivative, multiplicative scatter correction, standard normal variate, vector normalization (VN), and min-max normalization were applied to the original spectra. Additionally, models such as one-dimensional convolutional neural network, partial least squares regression, and support vector regression (SVR) were established for the prediction of water content in milk. The results showed that the SIMCA model achieved 100% discrimination accuracy = 1, sensitivity = 1, specificity = 1, precision = 1, F<sub>1</sub>-score = 1 in the analysis of water-adulterated milk. In the prediction of milk water content, the VN-SVR model performed the best (coefficient of determination for the training set R<sub>C</sub><sup>2</sup> = 0.9996, root mean square error for the training set = 0.0477%, coefficient of determination for the test set R<sub>P</sub><sup>2</sup> = 0.9992, root mean square error for the test set [RMSEP] = 0.066%), and also exhibited the best performance in model validation (R<sub>P</sub><sup>2</sup> = 0.9760, RMSEP = 0.2554%). This study provides theoretical references and technical support for dairy product quality control and food safety regulation. Chemometrics ; Infrared spectroscopy ; Spectroscopy ; Chemistry ; Analytical Chemistry (journal) ; Chromatography ; Food science ; Organic chemistry ; Physics Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Identification and Quantification in Food
Authors: Kang Wang | Rui Yang | Jing Li | Haitao Wang | Li Wan | Jiale He
Source: Frontiers in Pharmacology (review, 2025-05-14)
Field: Materials Science — Biomaterials

Nanocarrier-based targeted drug delivery for Alzheimer’s disease: addressing neuroinflammation and enhancing clinical translation Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by cognitive decline, amyloid-beta (Aβ) aggregation, tau pathology, and chronic neuroinflammation. Among these, neuroinflammation plays a crucial role in exacerbating disease progression, making it an attractive therapeutic target. However, the presence of the blood-brain barrier (BBB) significantly limits the effective delivery of therapeutic agents to the brain, necessitating novel drug delivery strategies. Nanocarrier-based delivery systems have emerged as a promising solution to these challenges, offering targeted drug transport, enhanced BBB penetration, and improved bioavailability while minimizing systemic toxicity. This review explores the current advancements in nanocarrier-mediated drug delivery for AD, focusing on the mechanisms of neuroinflammation, the role of nanocarriers in overcoming the BBB, and their ability to modulate inflammatory pathways. Furthermore, the review discusses preclinical validation strategies and key challenges, including safety concerns, large-scale production limitations, and regulatory hurdles that must be addressed to enable clinical translation. Future perspectives emphasize the integration of nanotechnology with precision medicine, gene therapy, and artificial intelligence to optimize nanocarrier design for individualized AD treatment. By overcoming these obstacles, nanocarriers hold the potential to revolutionize therapeutic approaches for AD and other neurodegenerative diseases. Nanocarriers ; Neuroinflammation ; Medicine ; Drug delivery ; Drug ; Targeted drug delivery ; Translation (biology) ; Pharmacology ; Disease ; Nanotechnology ; Internal medicine ; Chemistry ; Materials science Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoplatforms for cancer theranostics
Authors: Alexander Potthoff | Jan Schwenzfeier | Marcel Niehaus | Sebastian Bessler | Emily Hoffmann | Oliver Soehnlein | Jens Höhndorf | Klaus Dreisewerd | Jens Soltwisch
Source: Nature Communications (article, 2025-10-15)
Field: Chemistry — Spectroscopy

Spatial biology using single-cell mass spectrometry imaging and integrated microscopy Spatial biology pursues the analysis of cells in their native microenvironment, often with regard to morphology and gene- or protein expression. The spatial analysis of lipid and metabolic profiles by matrix-assisted laser desorption/ionization mass spectrometry imaging (MALDI-MSI) can add another layer of molecular information. A seamless integration of MSI data with other (multimodal) methods at a single-cell level is often hampered by insufficient co-registration and resolution. Here, we introduce a MALDI-MSI based method that integrates in-source bright-field and fluorescence microscopy, allowing for a coupled (sub-)cellular investigation of the same sample in both modalities. Presented examples from cell culture and tissue analysis include the visualization of intracellular lipid distributions in macrophages during phagocytosis, and the heterogeneity of lipid profiles of tumor infiltrating neutrophils correlated to their individual microenvironments. The achieved combination of lipid profiling with morphological features and protein expression on the single-cell level constitutes a powerful method for cell biology. Mass spectrometry ; Microscopy ; Visualization ; Protein expression ; Mass spectrometry imaging ; Systems biology ; Proteomics ; Profiling (computer programming) ; Molecular imaging ; Intracellular Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Chen Zhou | Naseer Muhammad | Rongxuan Zhao | Yanjie Chen | Guangzhou Geng | Junjie Li | Xiaowei Li | Xin Li | Yongtian Wang | Lingling Huang
Source: PhotoniX (article, 2025-04-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metasurface enabled broadband, high numerical aperture Laplace differentiator under multiple polarization illumination Abstract Optical metasurfaces to perform optical analog spatial differentiation operations and image edge detection processing is a currently hot topic. However, some metasurface differentiators are limited by polarization dependence, narrow operating bandwidth, low numerical aperture (NA), requiring for additional polarization elements or digital processing, and under coherent light illumination conditions. Here, we use the optical angular dispersion effect based on resonant dielectric metasurface, to realize the Laplacian differential operation in the real space directly, which can address these critical metrics for p- and s-polarized light. Moreover, the broadband operating range of the metasurface differentiator can be obtained by exciting and detuning the electric toroidal dipole (ETD) and magnetic toroidal dipole (MTD) resonances. We experimentally demonstrate that azimuthal-insensitive Laplace differential operations and dual-polarization second-order two-dimensional edge detection with NA up to 0.64 and spectral bandwidths of nearly 100 nm from 750 to 850 nm. In addition, broadband incoherent and unpolarized edge detection experiments are also carried out with satisfactory performance. Our work will pave the way for free-space realization of high-efficiency, broadband parallel optical-computation and image-processing in machine-vision, biomedical, and optical microscopy. Differentiator ; Broadband ; Polarization (electrochemistry) ; Laplace transform ; Optics ; Aperture (computer memory) ; Physics ; Computer science ; Materials science ; Telecommunications ; Mathematics ; Acoustics ; Bandwidth (computing) ; Mathematical analysis Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Jiahui Yan | Mingming Wu | Yanwei Sun | Taotao Ji | Kunpeng Yu | Wen‐Wen Dong | Yi Liu | Yunlei Gao | Bingbing Sun | Gaohong He
Source: Advanced Functional Materials (article, 2025-04-24)
Field: Chemistry — Inorganic Chemistry

Amino Acid‐Decorated MOF Membranes Toward Facilitated CO<sub>2</sub> Separation Under Varying Humidities Abstract Although proven to be promising for CO 2 capture from flue gas, maintaining superior separation efficiency of CO 2 ‐philic membranes under widely differing humidities remains highly challenging to date. Targeting high‐efficiency and humidity‐resistant flue gas separation, in this study, a multi‐scale structure optimization protocol is pioneered to fabricate highly (200)‐oriented 55 nm‐thick MIL‐140A membrane. On one hand, employing ʟ‐histidine as modulator retards crystallization kinetics and inhibits multilamellar‐stacking crystal growth, warranting formation of MIL‐140A nanosheets and ultrathin oriented membrane; on the other hand, bulky ʟ‐histidine segments coordinates in MIL‐140A framework not only induced distorted pore configuration toward precise discrimination of CO 2 from N 2 but also serves as reactive‐carriers toward CO 2 ‐facilitated diffusion. Relying on facilitated diffusion mechanism, the CO 2 /N 2 selectivity of obtained MIL‐140A membrane reached 79.0 under high‐humid environments, which is 32.1% higher than that in dry environments; moreover, the membrane exhibited stable CO 2 /N 2 separation performance over a wide humidity range due to its intrinsic hydrophobicity, showing great promise in practical flue gas separation. Materials science ; Membrane ; Chemical engineering ; Separation (statistics) ; Nanotechnology ; Chemistry ; Biochemistry Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Carbon Dioxide Capture Technologies
Authors: Daria D. Blach | Dana B. Kern | Bipeng Wang | Run Long | Qiu-Shi Ma | Oleg V. Prezhdo | Jeffrey L. Blackburn | Libai Huang
Source: ACS Nano (article, 2025-01-15)
Field: Materials Science — Materials Chemistry

Long-Range Charge Transport Facilitated by Electron Delocalization in MoS<sub>2</sub> and Carbon Nanotube Heterostructures Controlling charge transport at the interfaces of nanostructures is crucial for their successful use in optoelectronic and solar energy applications. Mixed-dimensional heterostructures based on single-walled carbon nanotubes (SWCNTs) and transition metal dichalcogenides (TMDCs) have demonstrated exceptionally long-lived charge-separated states. However, the factors that control the charge transport at these interfaces remain unclear. In this study, we directly image charge transport at the interfaces of single- and multilayered MoS<sub>2</sub> and (6,5) SWCNT heterostructures using transient absorption microscopy. We find that charge recombination becomes slower as the layer thickness of MoS<sub>2</sub> increases. This behavior can be explained by electron delocalization in multilayers and reduced orbital overlap with the SWCNTs, as suggested by nonadiabatic (NA) molecular dynamics (MD) simulations. Dipolar repulsion of interfacial excitons results in rapid density-dependent transport within the first 100 ps. Stronger repulsion and longer-range charge transport are observed in heterostructures with thicker MoS<sub>2</sub> layers, driven by electron delocalization and larger interfacial dipole moments. These findings are consistent with the results from NAMD simulations. Our results suggest that heterostructures with multilayer MoS<sub>2</sub> can facilitate long-lived charge separation and transport, which is promising for applications in photovoltaics and photocatalysis. Heterojunction ; Materials science ; Delocalized electron ; Carbon nanotube ; Exciton ; Chemical physics ; Dipole ; Electron ; Charge (physics) ; Photovoltaics ; Nanotechnology ; Density functional theory ; Optoelectronics ; Condensed matter physics ; Chemistry ; Computational chemistry ; Photovoltaic system ; Physics 2D Materials and Applications ; Graphene research and applications ; Transition Metal Oxide Nanomaterials
Authors: Rajendra Prasad Pakhariya | Ayushi Bhatnagar | Gangotri Pemawat
Source: RSC Advances (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

Quinoline analogs: multifaceted heterocyclic compounds with varied synthetic strategies and potent antitubercular properties Tuberculosis cases have continuously increased by 64% over the last nine years, from 2014 to 2023. Approximately 33% of the global population is affected by TB. It is a bacterial disease, and <i>Mycobacterium tuberculosis</i> is the most common bacteria that affects the lungs of human beings during the infection. Other hazardous bacterial species causing tuberculosis are <i>M. pinnipedii</i>, <i>M. canettii</i>, <i>M. caprae</i>, <i>M. bovis</i>, <i>M. africanum</i>, and <i>M. microti</i>. TB symptoms in TB-infected patients include fever, chest pain, weight loss, and fatigue. Depending on the stage of infection, the treatment for TB can take approximately six months to two years. Quinoline comprises a pyridine ring fused with a benzene ring, and both these rings share two adjacent carbon atoms and can take part in electrophilic substitution reactions. Quinoline-based heterocyclic compounds are attracting substantial interest owing to their vital role as a class of synthetic and natural molecules. Quinoline and its derivatives display various biological activities, including anti-TB, anticonvulsant, antibiotic, antifungal, antimalarial, antipsychotic, antihypertensive, antileishmanial, antioxidant, tyrosine kinase inhibitory, anti-inflammatory, anticancer, anti-asthmatic, cardiotonic, anthelmintic, antiprotozoal, anti-HIV, and anti-Alzheimer effects. Some fused analogs of quinoline, such as graveolinine, ciprofloxacin, kokusaginine, bedaquiline, levofloxacin, moxifloxacin, and mefloquine, are commercially available as antitubercular drugs. There are various methods available to synthesize quinoline-containing antitubercular drugs. In this review paper, we present three types of synthetic methods in which substituted quinolines, substituted anilines, and miscellaneous starting materials are used and outline MIC values for all the synthesized compounds to signify their anti-TB activity. Quinoline ; Combinatorial chemistry ; Chemistry ; Representation (politics) ; Stereochemistry ; Organic chemistry Synthesis and biological activity ; Synthesis of heterocyclic compounds ; Multicomponent Synthesis of Heterocycles
Authors: Md. R. U. Ahsan | Sony Paul | Mohammad Sayed Alam | A. F. M. Motiur Rahman
Source: ACS Omega (article, 2025-01-28)
Field: Chemistry — Organic Chemistry

Synthesis, Biological Properties, In Silico ADME, Molecular Docking Studies, and FMO Analysis of Chalcone Derivatives as Promising Antioxidant and Antimicrobial Agents A series of chalcone derivatives were synthesized and characterized using UV-vis, FT-IR, <sup>1</sup>H NMR, and mass spectrometry, followed by the evaluation of their antimicrobial and antioxidant properties. <i>In vitro</i> screening against six bacterial strains (<i>Staphylococcus aureus</i>, <i>Bacillus subtilis</i>, <i>Salmonella typhimurium</i>, <i>Escherichia coli</i>, <i>Pseudomonas aeruginosa</i>, and <i>Citrobacter freundii</i>) and two fungal strains (<i>Aspergillus niger</i> and <i>Trichoderma harzianum</i>) revealed outstanding antibacterial activities, particularly with compound <b>5b</b>, <b>5d</b>, and <b>5e</b> against <i>S. aureus</i>, and compounds <b>5c</b> and <b>5h</b> against <i>B. subtilis</i>. Notably, compounds <b>5f</b> and <b>5g</b> exhibited significant effects against <i>P. aeruginosa</i>, while compound <b>5b</b> showed the highest antifungal activity against <i>T. harzianum</i>. All compounds demonstrated remarkable antioxidant activities, with <b>5h</b> (IC<sub>50</sub> values of 0.005 μM) and <b>5c</b> (IC<sub>50</sub> values of 0.006 μM) being the most potent, comparable to ascorbic acid (IC<sub>50</sub> values of 0.007 μM). <i>In silico</i> evaluations confirmed favorable drug-likeness and pharmacokinetic properties for all analogues, adhering to both Lipinski's rule of Five and Veber's rule. Molecular docking studies of potent antibacterial compounds (<b>5e</b> and <b>5h</b>) indicated strong binding affinities to the PBP-1b receptor in <i>S. aureus</i>, while DFT calculations provided valuable insights into their molecular reactivity and biological properties. Ligand-based enzymatic target predictions indicate that chalcone analogues (<b>5a-m</b>) show potential as inhibitors of oxidoreductases, kinases, enzymes, proteases, or ligands for family A GPCR. These findings position chalcone derivatives as promising candidates for therapeutic applications in combating bacterial infections and oxidative stress. Chalcone ; ADME ; In silico ; Antimicrobial ; Chemistry ; Docking (animal) ; Computational biology ; Combinatorial chemistry ; Stereochemistry ; Biochemistry ; Biology ; Organic chemistry ; Medicine Synthesis and biological activity ; Enzyme function and inhibition ; Computational Drug Discovery Methods
Authors: Xingyu Wang | Xuemei Tang | Chengzhen Ji | Long Wu | Yongheng Zhu
Source: International Journal of Molecular Sciences (review, 2025-01-15)
Field: Materials Science — Materials Chemistry

Advances and Future Trends in Nanozyme-Based SERS Sensors for Food Safety, Environmental and Biomedical Applications Nanozymes, a kind of nanoparticles with enzyme-mimicking activities, have attracted considerable attention due to their robust catalytic properties, ease of preparation, and resistance to harsh conditions. By combining nanozymes with surface-enhanced Raman spectroscopy (SERS) technology, highly sensitive and selective sensors have been developed. These sensors are capable of detecting a wide range of analytes, such as foodborne toxins, environmental pollutants, and biomedical markers. This review provides an overview of recent advancements in the synthesis and surface modification of nanozymes, highlighting their ability to mimic multiple enzymes and enhance catalytic performance. In addition, we explore the development and applications of nanozyme-based SERS sensors in food contaminants, environmental pollutants, and biomedical markers. The review concludes with perspectives and challenges facing the field, involving the need for deeper understanding of nanozyme principles and mechanisms, development of standardized systems for characterization, and the engineering of nanozymes with tailored properties for specific applications. Finally, we discuss the potential for integrating various techniques with nanozymes to create multi-modal detection platforms, paving the way for the next generation of analytical tools in the fields of food safety, environmental monitoring, and biomedical diagnostics. Nanotechnology ; Biochemical engineering ; Computer science ; Materials science ; Engineering Advanced Nanomaterials in Catalysis ; Biosensors and Analytical Detection ; Advanced biosensing and bioanalysis techniques
Authors: P. Divya | V.S. Jeba Reeda | P. Rajkumar | A. Amala Jeya Ranchani | R. Shahidha | Mudassar Shahid | Nazia Siddiqui | Saleem Javed
Source: BMC Chemistry (article, 2025-02-13)
Field: Chemistry — Organic Chemistry

Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers Using quantum chemical calculations, spectroscopic methods, and molecular docking analysis, this work explores the electronic, structural, vibrational, and biological characteristics of CAFI. Intramolecular hydrogen bonding between the methyl and C = O groups (with bond lengths less than 3 Å) was detected, affirming molecular stability. Corresponded with the theoretical expectations, FT-IR and UV spectra corroborating CAFI's chemical stability. Frontier molecular orbital study indicated HOMO-LUMO energy gaps between 4.227 eV (gas) and 4.792 eV (ethanol), underscoring charge transfer activity. Molecular docking revealed CAFI as the most potent binder to proteins that stimulate kidney function, with a binding energy of -4.08 kcal/mol and sustained hydrogen bonding connections. ADMET analysis confirmed CAFI's drug-likeness, indicating advantageous absorption, distribution, metabolism, and toxicity characteristics. These findings indicate CAFI as a potential treatment candidate for the regulation of renal function. Docking (animal) ; Enhancer ; Hydrogen bond ; Computational biology ; Chemistry ; Drug ; Biology ; Pharmacology ; Biochemistry ; Medicine ; Molecule ; Organic chemistry ; Transcription factor Free Radicals and Antioxidants ; Chemical Reaction Mechanisms ; Organic Chemistry Cycloaddition Reactions