jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sadaf Aiman | Soonyoung Choi | Hyosun Lee | Sang‐Ho Lee | Eunyong Seo
Source: Polymers (article, 2025-06-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Controlled Formation of Au Nanonetworks via Discrete BTA-Oligo(Acrylic Acid)3 Supramolecular Templates Precise control over molecular dispersity and supramolecular assembly is essential for designing nanostructures with targeted properties and functionalities. In this study, we explore the impact of molecular dispersity in BTA-oligo(AA)<sub>3</sub> oligomers on the formation and structural organization of Au nanomaterials in an aqueous system. Discrete and polydisperse BTA-oligo(AA)<sub>3</sub> samples are systematically synthesized and characterized to evaluate their role as templates for nanostructure formation. UV-vis spectroscopy and TEM analyses reveal distinct differences in the resulting nanostructures. Specifically, discrete oligomers facilitate the formation of well-defined, interconnected Au nanonetworks with high structural uniformity, even at elevated concentrations. In contrast, polydisperse oligomers facilitated the formation of isolated Au nanoparticles with limited control over morphology and connectivity. These differences are attributed to the greater molecular uniformity and enhanced self-assembly capabilities of the discrete oligomers, which serve as effective templates for directing Au precursor organization and reduction into ordered nanostructures. This study provides mechanistic insight into how molecular dispersity affects the templating and assembly of gold nanomaterials. The findings offer a promising strategy for developing tailored nanostructures with interconnected morphologies and controlled optical and structural properties, paving the way for advanced applications. Template ; Supramolecular chemistry ; Acrylic acid ; Materials science ; Polymer chemistry ; Chemistry ; Nanotechnology ; Copolymer ; Crystallography ; Crystal structure ; Composite material ; Polymer Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Nanocluster Synthesis and Applications
Authors: Gregorio García | Silverio Coco
Source: Journal of Molecular Liquids (article, 2025-11-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

In silico assessment of the color modulation in hybrid organic/inorganic columnar mesophases We investigated the modulation of UV–Vis absorption features and perceived color in hybrid organic/inorganic columnar mesophases obtained by blending a metal-organic triphenylene metallomesogen with bipyridine or phenanthroline metal complexes. This blending results in complementary π-electron donor-acceptor interactions between triphenylene groups and metal-bipyridine/phenanthroline acceptor units through charge-transfer interactions. Our approach involved tuning the LUMO energy level of the acceptor molecule, covering a total of 140 acceptor molecules, by varying the metal (Pt or Pd), the aromatic nature of the ligand (bipyridine or phenanthroline) and the functionalization of the ligand with common electron-donor or electron-withdrawing functional groups. We employed a combined methodology based on extended tight-binding methods (xTB) and Time-Dependent Density Functional Theory (TD-DFT) to characterize UV–Vis absorption features and perceived color of hybrid organic/inorganic columnar mesophases as influenced by the chemical structure of the acceptor unit. • We present a strategy to modulate the color of hybrid organic/inorganic columnar mesophases through charge-transfer interactions. • UV–Vis absorption features and the color of these mesophases are fine-tuned through the molecular design of the acceptor units. • Quantum chemical methods allow efficient screening and rational design of liquid crystal materials. • This approach offers a cost- and time-efficient alternative to experimental methods. Triphenylene ; Acceptor ; Absorption (acoustics) ; Density functional theory ; Ligand (biochemistry) ; HOMO/LUMO ; Absorption spectroscopy ; Molecule Liquid Crystal Research Advancements ; Synthesis and Properties of Aromatic Compounds ; Advanced Materials and Mechanics
Authors: Mahak Bhandari | Avnika Singh Anand | Kalyani Verma | Karuna Regmi | Amitabh Amitabh | Dipti Prasad | Ekta Kohli
Source: Frontiers in Public Health (article, 2025-09-16)
Field: Materials Science — Materials Chemistry

Nanoparticle–EMF synergism: a study on the combined effects on developmental and behavioral endpoints in Drosophila melanogaster The accelerated progression of modern technologies has exponentially amplified the pervasive presence of electromagnetic fields (EMFs) and nanoparticles (NPs) in various environments, from military arsenals to domestic settings. Despite extensive research on individual exposures, the cumulative effect of EMF and NPs co-exposure on biological systems remains poorly understood. This study investigates the combinatorial effects of 2.4 GHz EMF and zinc oxide (ZnO) NP exposure on <i>Drosophila melanogaster</i> across subsequent generations. We assessed various biological endpoints, including longevity, motor-neuronal responses, oxidative stress response, memory and learning responses, and phenotypic abnormalities. Flies were exposed to 2.4 GHz EMF for 10, 20, and 30 min independently and in combination with 0.1 mM and 0.5 mM ZnO NPs through the ingestion method. Our results showed that exposure to EMF significantly increased fly survival from day 14 to 50 following 10 min, with a more pronounced and sustained effect observed at 20 min (from day 14 to end of cycle). Independent exposure to 0.1 mM ZnO NPs had no observable effect on survival, whereas 0.5 mM NPs showed a steep decline from day 7. However, coexposure with 20-min EMF improved survival ability, inducing longevity from day 17 to 32 with 0.1 mM ZnO NPs, and from day 14 to 39 with 0.5 mM ZnO NPs. Behavioral impairments, elevated oxidative stress, and declined memory and learning abilities were observed. Furthermore, tergite patterning and pigmentation abnormalities were induced by EMF exposure, which were reversed over the subsequent generations. These findings highlight the complex, dose- and time-dependent biological responses to combined EMF and NP exposure. Our study emphasizes the need for further investigation into the potential risks and applications of these combinatorial interactions. Drosophila melanogaster ; Oxidative stress ; Ingestion ; Longevity ; Antioxidant ; Hormesis ; Oxidative damage ; Phenotype ; Drosophila (subgenus) Nanoparticles: synthesis and applications ; Electromagnetic Fields and Biological Effects ; Air Quality and Health Impacts
Authors: Yotaro Kasahara | Takashi Takeda | Tomoyuki Akutagawa
Source: Chemistry Letters (article, 2025-09-25)
Field: Materials Science — Polymers and Plastics

Molecular design and physical properties of alkylamide-substituted 3-fold symmetric molecules Abstract C 3-symmetric molecules incorporating alkylamide chains (−CONHCnH2n+1) form 1-dimensional (1D) columnar structures via intermolecular amide hydrogen bonding, exhibiting diverse physical properties. In these molecular systems, ferroelectricity based on amide group dipole inversion is observed, particularly pronounced in the discotic hexagonal columnar (Colh) liquid crystal phase. In systems incorporating chiral side alkyl chains, a pronounced chirality effect on molecular dynamics is observed. Cooperative dipole inversion, facilitated by unidirectional helical assembly structures, leads to the remarkable phenomenon of dramatically reduced coercive electric field. Furthermore, studies of ferroelectric–antiferroelectric mixed systems have revealed the correlation length required for ferroelectricity to emerge within 1D ferroelectric domains. This molecular design concept has been extended to various 3-fold symmetric frameworks, including triphenylamine, triphenylmethanol, triptycene, and hexadihydrotribenzo[12]annulene. Diverse assembly structure and physical property such as ferroelectricity, chirality effects, and glass formation have been discovered in these molecular systems. Alkylamide-substituted 3-fold symmetric molecules offer high design flexibility and are positioned as a molecular platform with great potential for self-assembly and property control. Ferroelectricity ; Chirality (physics) ; Molecule ; Dipole ; Alkyl ; Intermolecular force ; Liquid crystal ; Supramolecular chemistry ; Molecular dynamics Synthesis and properties of polymers
Authors: İlbilge Merve Şenol | Begüm Nurpelin Sağlık | İlhami Çelik | Ahmet Çağrı Karaburun
Source: TURKISH JOURNAL OF CHEMISTRY (article, 2025-10-20)
Field: Chemistry — Organic Chemistry

Synthesis, biological evaluation, and theoretical studies of 2-amino-3-cyano-4-(L-phenylalaninyl)quinolines: anticancer potential and EGFR inhibition Quinoline derivatives have garnered significant attention owing to their wide range of biological activities, particularly their anticancer potential. In this study, six novel 4-aminoquinoline derivatives incorporating a phenylalanine methyl ester moiety were synthesized and structurally characterized. The cytotoxic activities of the synthesized compounds were assessed against A549 and MCF-7 cancer cell lines, along with the noncancerous NIH3T3 fibroblast cell line. Compounds 4d and 4e displayed potent anticancer activity with low IC<sub>50</sub> values, while exhibiting negligible toxicity toward normal cells. Moreover, these compounds exhibited moderate inhibitory activity against EGFR. Molecular docking studies were conducted to elucidate the binding modes of compounds 4d and 4e at the EGFR active site. To better elucidate their electronic structures and reactivity profiles, density functional theory (DFT) calculations were carried out to determine frontier molecular orbital energies, global reactivity descriptors, dipole moments, and molecular electrostatic potential (MEP) maps. Theoretical data were correlated with the experimental biological activities, revealing consistent trends, particularly among the most active compounds. Furthermore, theoretical NMR chemical shift calculations were performed for the synthesized compounds. Moiety ; Quinoline ; Reactivity (psychology) ; Biological activity ; Cytotoxicity ; Docking (animal) ; Density functional theory ; Lead compound ; Molecular model Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Multicomponent Synthesis of Heterocycles
Authors: Muhammad Sultan Anjum | Shazia Khaliq | Neelma Ashraf | Munir Ahmad Anwar | Kalsoom Akhtar
Source: MicrobiologyOpen (article, 2025-12-28)
Field: Materials Science — Materials Chemistry

An Eco‐Friendly Synthesis and Characterization of Antibacterial, Antifungal, and Antioxidant Silver Nanoparticles From Bioactive <i>Streptomyces</i> sp. Strain WSN‐2 The present study reports the isolation and molecular identification of Streptomyces sp. strain WSN-2 using 16S rRNA gene sequencing and BLASTn analysis (GenBank Accession No. MN128377), followed by its application in the green synthesis of silver nanoparticles (AgNPs). Biomass filtrate of Streptomyces sp. WSN-2 efficiently reduced silver ions to form stable AgNPs, confirmed by a characteristic UV-Vis surface plasmon resonance (SPR) peak at 423 nm. Structural and morphological characterization using FTIR, SEM, TEM, and EDX revealed spherical nanoparticles with a smooth texture and well-dispersed arrangement. TEM analysis indicated particle size predominantly between 50 and 60 nm (overall range 0.83-100 nm), while the zeta potential of -22.9 mV confirmed moderate colloidal stability. EDX spectra displayed strong elemental silver absorption peaks at 3-4 keV, indicating crystalline Ag formation. The biosynthesized AgNPs exhibited strong antimicrobial activity against wide range of pathogenic microbes. Maximum antibacterial growth inhibition zones were observed against S. typhi (24 ± 1.53 mm), followed by E. coli (23 ± 1.25 mm), B. subtilis (23 ± 1.73 mm), and P. aeruginosa (22 ± 1.53 mm). Antifungal assays revealed highest antifungal activity against A. flavus (16 ± 1.15 mm), and notable inhibition of A. niger (16 ± 1.25 mm), A. fumigatus (15 ± 1.70 mm), and F. oxysporum (14 ± 1.53 mm). MIC values ranged from 8.00 ± 0.05 µg/mL for P. aeruginosa to 18.000.07 µg/mL for A. fumigatus. The AgNPs also demonstrated remarkable antioxidant potential, achieving 65.2% H₂O₂ scavenging activity at 50 µg/mL, surpassing L-ascorbic acid (45.1%). These findings highlight Streptomyces sp. WSN-2 as a promising biogenic source for the synthesis of stable AgNPs with significant antibacterial, antifungal, and antioxidant potential. Silver nanoparticle ; Surface plasmon resonance ; Antibacterial activity ; Zeta potential ; Streptomyces ; Strain (injury) ; Nanoparticle ; Ergosterol Nanoparticles: synthesis and applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Computational Drug Discovery Methods
Authors: Mamata Ojha | Wai Lean Koay | Bhaskar Biswas | Xin Yi Oh | Quyen Thi Vu | Vinh X. Truong | N. D. Pradeep Singh
Source: Angewandte Chemie International Edition (article, 2025-09-09)
Field: Materials Science — Materials Chemistry

Wavelength Selective Single Molecule Photobase/Photoacid Generator Enabling Dynamic Control of Soft Matter Materials Functions Photoremovable protecting groups (PRPGs) enable precise spatiotemporal control over molecular release and functional activation. Recent advances have introduced wavelength-selective systems for sequential deprotection, broadening applications in drug delivery, material synthesis, and photopolymerization. In parallel, PRPGs play a crucial role in photobase generators (PBGs) and photoacid generators (PAGs), enabling oxygen-tolerant, spatially controlled polymerization and depolymerization through light-induced base and acid release. Herein, we present a novel benzophenazine-based photocleavable system capable of the sequential, wavelength-selective release of both a base and an acid. This design integrates 1,1,3,3-tetramethylguanidine (TMG) and p-toluene sulfonic acid functionalities, which are independently uncaged upon irradiation with blue (≥ 410 nm) and UV (≥ 310 nm) light, respectively. We demonstrated the versatility of this dual-responsive system in modulating soft matter properties, including wavelength-selective polymer crosslinking, degradation, and debonding-on-demand adhesives. This work establishes a new platform for advanced photochemical control over polymeric transformations, with broader implications in responsive soft matter engineering. Depolymerization ; Soft matter ; Generator (circuit theory) ; Polymerization ; Polymer ; Work (physics) ; Base (topology) Photochromic and Fluorescence Chemistry ; Photopolymerization techniques and applications ; Advanced Polymer Synthesis and Characterization
Authors: Keiji Nii | Akira Ebihara | Yohei Morimasa | Minoru Tamiya
Source: Asian Journal of Organic Chemistry (article, 2025-04-23)
Field: Chemistry — Spectroscopy

Strategy for Accessing 2,5‐Diketopiperazines to Elucidate the Absolute Configuration at the α‐Position of α‐Amino Acid Derivatives via <sup>1</sup>H‐NMR Spectroscopy Abstract We present a novel and convenient strategy for accessing 2,5‐diketopiperazine (DKPs) derivatives to determine the absolute configuration at the α‐position of α‐amino acids using NMR. This approach stemmed from insights gained during solid‐phase peptide synthesis (SPPS) studies for cyclic peptide‐based drug discovery. Contrary to the traditional view of DKP formation as an undesired side reaction in SPPS, we developed a novel strategy that deliberately promotes this reaction to selectively obtain DKPs for absolute configuration analysis without the need for purification and isolation. Using commercially available Fmoc‐protected amino acids and deuterated solvents (DMF‐d7 or DMSO‐d6), our method allows direct NMR analysis of the released DKPs without complex purification procedures. The method shows broad substrate scope for various amino acids, including β‐branched, N ‐methylated, and cyclic derivatives, offering significant time and resource savings compared to conventional approaches. However, limitations exist as the method is not applicable to N ‐ethylated amino acids or α,α‐dialkyl amino acids, where cyclization reactions fail to proceed. This streamlined approach provides a practical solution for determining the absolute configuration at the α‐position of α‐amino acid derivatives. Diketopiperazines ; Chemistry ; Absolute configuration ; Nuclear magnetic resonance spectroscopy ; Amino acid ; Organocatalysis ; Spectroscopy ; Stereochemistry ; Position (finance) ; Computational chemistry ; Organic chemistry ; Combinatorial chemistry ; Enantioselective synthesis ; Catalysis ; Biochemistry Analytical Chemistry and Chromatography ; Molecular spectroscopy and chirality ; Chemical Synthesis and Analysis
Authors: Donna M. Vaughan | Stefan Michael Geiger | Anna M. Piccinini | Mischa Zelzer | Etienne Farcot | Christine Selhuber‐Unkel | Bindi S. Brook
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-07-18)
Field: Materials Science — Materials Chemistry

Model of integrin binding as a function of light-induced variations in forces exerted on cells via RGD-terminated, photoswitchable azobenzene surfaces ABSTRACT Photo-responsive biomaterials are attractive because of the ability to non-invasively alter and control the material properties, thus allowing control over the cell response at the interface with the bioamaterial surface. While in silico mathematical models have been implemented for simulating single-cell force spectroscopy (SCFS) experiments on static and some dynamic biomaterials, these models have yet to be extended to light-responsive biointerfaces. So here, we develop a mathematical model that describes and predicts the strength of integrin-mediated cell adhesions to a photoswitchable biomaterial surface. The fluctuating biomaterial comprises photoswitchable azobenzene attached to a glass surface and terminated with peptide c(RGDfK). Upon irradiation with light at 530 nm, the azobenzenes rapidly fluctuate between an extended and contracted conformation, leading to a change in the length of the azobenzene that stimulates integrins bound to c(RGDfK). The mathematical model mimics the nascent adhesion and spatial fluctuations in the extra-cellular matrix (ECM) and is calibrated using single-cell force microscopy retraction curves. It relies on spring-based mechanics to describe the stretch and deformation of a cell and ensembles of integrins when applied to a fluctuating biomaterial. We use the model to simulate retraction curves and the proportion of bound integrins on the surface as the material fluctuates. Additionally, we use the model to predict SCFS retraction curves for varying experimental conditions. This includes the length of time the cell (attached to the tip of the atomic force microscopy cantilever) is kept in contact with the biomaterial before retraction, and for varying frequency of light-induced movement of the azobenzene conformations. These model outcomes provide an attractive route to integrate and rigorously control certain experimental variables, thus accelerating experimental design of the study of cell adhesion to light-responsive biomaterials. Furthermore the model complements experiments by providing estimates of variables that are experimentally inaccessible. Thus, the outcomes of the model provide a valuable resource to aid in the interpretation and design of light-responsive biointerface functionalities. Azobenzene ; Integrin ; Function (biology) ; Biophysics ; Chemistry ; Materials science ; Cell biology ; Composite material ; Polymer ; Biology ; Biochemistry ; Receptor Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Retinal Development and Disorders
Authors: Kumush Sultonova | Begali Alikulov | Normat Xasanov | Yulduz Abdullayeva | Shahnoza Sharopova | Baxtiyor Jabborov | Hulkar Hotamova | Mamadiyarova Dilshoda | Boymurodov Khusniddin
Source: Journal of Multidisciplinary Applied Natural Science (article, 2025-07-26)
Field: Materials Science — Biomaterials

Optimization of In Vitro Microcloning of Lagochilus inebrians Bunge In the following years, introduction (in situ) of rare and promising medicinal plants, determination of morphological and ecological adaptability to selected soil and climate conditions, and obtaining pathogen-free seedlings through microclonal (in vitro) reproduction in areas affected by environmental stress factors creation of plantations are gaining importance. This research aimed at choosing the optimal conditions for obtaining pathogen-free seedlings of Lagochilus inebrians in vitro and acclimatization in arid conditions. The optimal amounts of added phytohormones were chosen to increase the efficiency of the nutrient media used in the microconal propagation of L. inebrians, based on the possibility of acclimatization in arid conditions. The obtained results serve to multiply L. inebrians in vitro and create plantations in arid regions based on the obtained seedlings. Biochemical engineering ; Engineering Silk-based biomaterials and applications ; Glycosylation and Glycoproteins Research
Authors: P. Muthuraja | Prabhat Kumar Maharana | Tamilthendral Veerappan | Subhradeep Kar | Tharmalingam Punniyamurthy
Source: Chemical Science (article, 2025-11-10)
Field: Chemistry — Organic Chemistry

Pd-catalyzed sequential distal C–H alkenylation and π-allylic amination of arylacetic acids using MBH acetates: access to macrocyclic lactams Palladium(ii)-catalyzed directed <i>meta</i>-selective C-H functionalization of arylacetic acids has been accomplished utilizing Morita-Baylis-Hillman (MBH) acetates as the coupling partner to furnish β-aryl MBH acetates that can be converted into 14-membered macrocyclic lactams employing water as the oxygen source <i>via</i> a π-allyl intermediate. The sequential <i>meta</i>/<i>meta</i>' C-H difunctionalization can be accomplished with varied coupling partners. Mechanistic investigations underscore the roles of the nitrile-directing template, palladium(ii)-catalysis and ligand in <i>meta</i>-selectivity. The macrocyclization pathway has been validated through an <sup>18</sup>O-labeling experiment and the photophysical studies reveal distinct fluorescence in the selected macrocycles. In addition, the selected lactams exhibited biocompatibility with Vero cells and dose-dependent cytotoxicity against MCF-7 cells, highlighting their therapeutic potential. The substrate scope, functional group tolerance, selectivity, photophysical and biological properties, and the late-stage functionalization of drug molecules as well as natural product derivatives are important practical features. Amination ; Surface modification ; Natural product ; Molecule ; Ligand (biochemistry) ; Substrate (aquarium) ; Fluorescence ; Cytotoxicity Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Synthesis and Catalytic Reactions