jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Almas Vahora | Varsha Singh | Hemant S. Deshmukh | Vishnu A. Adole | Suraj N. Mali | Umang Shah | Adrija Mukherjee | Himisa Shah | Ruma Sarkar | Thansing B. Pawar | Bapu S. Jagdale
Source: Chemistry & Biodiversity (article, 2025-04-21)
Field: Chemistry — Organic Chemistry

Green Synthesis of Pyrazole Linked Thiazole Derivatives With Enhanced Anti‐Breast Cancer Activity: Water Extract of Banana Peel‐Mediated Protocol, Anticancer Screening, Epidermal Growth Factor Receptor Inhibition, In Silico Absorption–Distribution–Metabolism–Excretion and Density Functional Theory Calculations The current research investigates the green and efficient water extract of banana peel (WEB) mediated synthesis of thiazole derivatives and their anticancer activity against the MCF-7 breast cancer cell line. A total of 10 novel thiazole derivatives were synthesized by green protocol and characterized by Fourier-transform infrared, proton nuclear magnetic resonance (<sup>1</sup>H NMR), carbon-13 (<sup>13</sup>C) NMR and mass spectral methods confirming the successful synthesis of the desired thiazole derivatives. A 3:1 ethanol-to-WEB solvent mixture was identified as optimal, achieving an 83% yield within 1 h. The synthesis protocol accommodates a range of aryl and halogen substitutions, allowing for flexibility in compound design and resulting in high yields (75-88%) across diverse derivatives. Compound 4e, bearing a methoxy group, emerged as the most potent candidate with a minimum inhibitory concentration (IC<sub>50</sub>) of 11.03 ± 1.047 µM, while compound 4c, featuring a chlorine substituent, also showed strong activity with an IC<sub>50</sub> of 13.36 ± 1.21 µM. The structure-activity relationship analysis indicated that both electron-donating and electron-withdrawing groups significantly influence anticancer potency. Molecular docking studies with epidermal growth factor receptors revealed that compound 4e has the highest binding affinity, with a docking score of -6.98 kcal/mol, surpassing the standard drug Gefitinib (-6.45 kcal/mol). Density functional theory study revealed electronic, chemical and biological characteristics of 4e through frontier molecular orbital, molecular electrostatic potential and global descriptors. Absorption-distribution-metabolism-excretion analysis suggested favourable drug-like properties for most compounds. These findings highlight the WEB-mediated synthesis as a valuable approach for developing bioactive thiazole derivatives with potential as anticancer agents. ADME ; Chemistry ; Thiazole ; Pharmacophore ; Pyrazole ; Stereochemistry ; Combinatorial chemistry ; Docking (animal) ; In vitro ; Biochemistry Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Computational Drug Discovery Methods
Authors: Edip Ajvazi | Verena Schinegger | Felix Bauer | Doris Drechsler | Patrick Rettenwander | Dominik Kaineder | Milan Kráčalík | Oliver Brüggemann | Sabine Hild | Ingrid Graz | Uwe Monkowius | Ian Teasdale
Source: Chemistry - A European Journal (article, 2025-06-02)
Field: Materials Science — Polymers and Plastics

Dynamic Covalent Polymer Networks of Silicone Elastomers via Organoborane Lewis‐Pairs Dynamic covalent polymer networks (DCPNs) have been developed in recent years to offer distinctive mechanical properties and shape responsiveness in covalently cured polymer materials, thereby bestowing them with desirable characteristics such as self-healing and recyclability. To achieve these desirable properties, dynamic polymers incorporate reversible covalent bonds that enable shape morphing without causing irreversible chemical degradation of the network structure. Lewis pairs (LP), forming coordinate covalent bonds, sometimes referred to as dative covalent bonds, exhibit a broad range of bond dissociation rates and energies, making them inherently interesting for designing DCPNs. However, LPs have been relatively unexplored as polymer building blocks. Here, we present a straightforward approach to prepare LP-based polymers based on archetypical nitrogen-borane adducts with an organoborane-functionalized polydimethylsiloxane combined with commercially available Lewis base (LB) polymers. The dynamic behavior of the organoborane-functionalized system and LB polymers is investigated, demonstrating tunable reversibility in cured elastomers. The excess of LB facilitates rapid recapture and reformation of the covalent network, contributing to the system's reversible and self-healing nature. Notably, the system allows easy mixing of different LB polymers, enabling the creation of tuning the system, and hence organoborane-based LPs are demonstrated to be a promising building block for tunable DCPNs. Silicone ; Elastomer ; Polymer science ; Covalent bond ; Polymer ; Frustrated Lewis pair ; Materials science ; Polymer chemistry ; Composite material ; Lewis acids and bases ; Chemistry ; Organic chemistry Polymer composites and self-healing ; Synthetic Organic Chemistry Methods ; Conducting polymers and applications
Authors: Takayuki Kikuchi | Yasuo Ebina | Nobuyuki Sakai | Yoshiyuki Sugahara | Takayoshi Sasaki | Renzhi Ma
Source: JACS Au (article, 2025-10-10)
Field: Materials Science — Materials Chemistry

Ultralong-Range Periodic Alignment and Structural Coloration of Titanate and Titanoniobate Nanosheets in Aqueous Dispersions Structural coloration has been reported for many types of two-dimensional (2D) materials, including metal oxide nanosheets. In particular, metal oxide nanosheets feature a wealth of composition and structure, but their impact on structural color has not been explored. In the current study, we report the structural coloration observed for aqueous suspensions of three types of transition metal oxide nanosheets (Ti<sub>1.73</sub>O<sub>4</sub> <sup>1.08-</sup>, TiNbO<sub>5</sub> <sup>-</sup>, and Ti<sub>2</sub>NbO<sub>7</sub> <sup>-</sup>) obtained via the exfoliation of precursory layered compounds with tetramethylammonium hydroxide (TMAOH). It was revealed that a minute amount of TMA<sup>+</sup> was retained even after deionization via repeated centrifugation, acting as countercations to the negatively charged nanosheets. These residual TMA<sup>+</sup> ions contributed to stabilizing the dispersion of nanosheets under low-ionic-strength conditions, while the intersheet spacing was expanded to a magnitude comparable to the wavelength of the visible-light range, resulting in structural coloration. The wavelength of structural colors was dependent not only on nanosheet concentration but also on the type of nanosheets, correlating with the charge (ζ-potential) and thickness of the nanosheets, as well as the amount of TMA<sup>+</sup> dissociated from the nanosheet surfaces. Specifically, TiNbO<sub>5</sub> <sup>-</sup> was featured with the highest amount of TMA<sup>+</sup> in the solution, which screened the negative charge of the nanosheets and resulted in the smallest intersheet spacing. On the other hand, when the dissociated amount of TMA<sup>+</sup> was diminished, Ti<sub>2</sub>NbO<sub>7</sub> <sup>-</sup>, with a larger thickness, yielded a larger intersheet spacing than that of Ti<sub>1.73</sub>O<sub>4</sub> <sup>1.08-</sup>. These findings provide a valuable clue to the rational control of structural colors derived from nanosheets with different compositions and structures for a wide range of applications. Nanosheet ; Exfoliation joint ; Oxide ; Aqueous solution ; Dispersion (optics) ; Tetramethylammonium hydroxide ; Metal ; Hydroxide Polyoxometalates: Synthesis and Applications ; Quantum Dots Synthesis And Properties ; Polydiacetylene-based materials and applications
Authors: Yogesh Kumar | Vidushi Karol | Abhishek Awasthi | Anshu Sharma | Vineet Kumar | Kulvinder Singh
Source: Trends in Sciences (article, 2025-12-25)
Field: Materials Science — Materials Chemistry

Recent Advancements in Metal Ferrite Hybrid Photocatalysts for Wastewater Treatment Environmental pollution, especially water contamination, presents significant challenges to ecosystems, public health, and sustainability. Ferrite-based nanomaterials, specifically hybrids combining ferrites with several materials, have emerged as promising photocatalysts for wastewater treatment. These hybrids leverage ferrites’ unique structural, optical, and magnetic properties while addressing challenges such as electron-hole recombination, limited visible light absorption, and agglomeration. Recent advancements in synthesis techniques, including sol-gel, co-precipitation, and green methods, have enabled precise control over ferrite hybrid properties, enhancing photocatalytic efficiency and scalability. The integration of ferrites introduces synergistic effects, such as enhanced charge carrier separation, expanded light absorption into the visible spectrum, and enhanced surface area. Innovations like doping, plasmonic enhancement, and Z-scheme heterojunctions have further optimized these materials for efficient pollutant degradation. Studies have demonstrated their potential to degrade dyes, pharmaceuticals, and other emerging contaminants under visible and solar light. Despite their promise, challenges remain in understanding the mechanisms of charge transfer, optimizing synthesis for large-scale production, and ensuring stability in real wastewater conditions. This review highlights the transformative potential of ferrite-based hybrids as scalable, cost-effective, and environmentally friendly solutions for advanced wastewater treatment. Their development marks a crucial step toward mitigating water pollution and achieving global water sustainability goals. HIGHLIGHTS Different synthesis methods for metal ferrites and their effects on structure and morphology Structural, compositional, and operational factors affecting doped and undoped metal ferrite photocatalysis Critical evaluation of charge transfer mechanisms in various ferrite hybrids Comparative performance analysis of hybrid ferrites across various pollutants and light conditions Stability, regeneration, and scalability challenges in ferrite-based photocatalysis GRAPHICAL ABSTRACT Photocatalysis ; Wastewater ; Water treatment ; Environmentally friendly ; Sewage treatment ; Ferrite (magnet) ; Heterojunction ; Visible spectrum Magnetic Properties and Synthesis of Ferrites ; Advanced Photocatalysis Techniques ; Iron Metabolism and Disorders
Authors: Gary C. George | Liulei Ma | John Gaffney | Richard K. Brooks | Daniel K. Unruh | Ryan H. Groeneman | Kristin M. Hutchins
Source: Journal of Materials Chemistry C (article, 2025-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Tuning thermomechanical properties of hydrogen-bonded materials by using a mixed cocrystal approach The thermal and thermomechanical behavior of multi-component organic solids is tuned at the molecular level via preparation of mixed cocrystals. Materials science ; Cocrystal ; Hydrogen ; Composite material ; Hydrogen bond ; Organic chemistry ; Molecule Crystallography and molecular interactions ; Energetic Materials and Combustion ; X-ray Diffraction in Crystallography
Authors: Fanni Fodor | Miklós Bak
Source: Forests (article, 2025-09-14)
Field: Materials Science — Biomaterials

Biopolymer-Based Solutions for Sustainable Wood Modification: A Review of Current Advancements Wood modification using biopolymers has emerged as a sustainable alternative to conventional chemical treatments, enhancing wood’s durability, moisture resistance, and mechanical properties while reducing environmental impact. This review provides a comprehensive overview of the latest advancements in biopolymer-based wood modification, focusing on commonly used biopolymers such as furfuryl alcohol, polylactic acid, caprolactone, polybutylene adipate terephthalate, polybutylene succinate, zein, lignin, tannin, chitosan, alginate, gums, fatty acids, rosin, and sorbitol + citric acid. Future perspectives highlight the need for interdisciplinary collaboration between academia, research institutions, and industry to accelerate innovation and commercialization. This review aims to provide valuable insights for researchers and industry professionals working toward the development of high-performance, eco-friendly modified wood products. Sustainability ; Wood industry ; Sustainable development ; Current (fluid) ; Engineered wood ; Biocompatible material Advanced Cellulose Research Studies
Authors: Alicja Wzorek | Jianlin Han | Taizo Ono | Karel D. Klika | Daniel Baecker | Wei Zhang | Vadim Soloshonok
Source: Ukrainian Chemistry Journal (article, 2025-11-25)
Field: Chemistry — Organic Chemistry

CUTTING-EDGE STRATEGIES IN THE ASYMMETRIC SYNTHESIS OF α-AMINOCYCLOPROPANE CARBOXYLIC ACIDS: ESSENTIAL SCAFFOLDS FOR DRUG DISCOVERY α-Aminocyclopropanecarboxylic acid (ACC) and its derivatives are widely distributed in the plant kingdom, fulfilling diverse roles ranging from regulation of plant life cycles to defensive mechanisms. The sterically constrained structure of ACC has proven invaluable in the design of numerous drugs, particularly hepatitis C virus (HCV) NS3/4A protease inhibitors. Indeed, ACC has been instrumental in the development of multiple generations of potent HCV treatments, with ongoing efforts focused on further improvements and refinements. The inherent steric constraints of these derivatives present a significant challenge for their synthesis, especially in enantiomerically pure form. This article provides a comprehensive overview of synthetic methodologies reported in the literature for the preparation of ACC and its derivatives. The synthetic strategies discussed herein are organized based on key transformations, including dialkylation of nucleophilic glycine equivalents, cyclopropanation of carbenoid glycine equivalents, and addition reactions to dehydroamino acids. Particular emphasis is placed on asymmetric approaches that enable the preparation of these tailor-made amino acids in enantiomerically pure form. Furthermore, aspects of Self-Disproportionation of Enantiomers (SDE) relevant to enantioselective catalysis are highlighted. By compiling these methodologies, we aim to provide a comprehensive resource and a source of inspiration for researchers in synthetic and medicinal chemistry, as well as drug discovery. Enantioselective synthesis ; Cyclopropanation ; Steric effects ; Carbenoid ; Drug discovery ; Nucleophile ; Enantiomer Cyclopropane Reaction Mechanisms ; Asymmetric Synthesis and Catalysis ; Chemical Synthesis and Analysis
Authors: Ritesh Singh Maurya | T. P. Radhakrishnan
Source: Chemistry - A European Journal (article, 2025-01-16)
Field: Chemistry — Physical and Theoretical Chemistry

Molecular Structural Control of the Amorphous‐Crystalline Balance in Solids: Structure‐Phase Correlation in DADQs with Enhanced/Switchable Fluorescence The amorphous/crystalline (A/C) assembly in molecular solids has a direct bearing on their attributes and applications, including mechanical, pharmaceutical, electronic and photophysical. A systematic analysis of the molecular features and interactions that determine the predilection towards the A, C or bi-stable A-C states is critical. This fundamental problem is addressed through an exhaustive investigation of a large family of alkoxyalkyl diaminodicyanoquinodimethanes (ROR'-DADQs); enhancement of their fluorescence from the solution, to the A, to the C state serves as an excellent signature of the phase preference and temporal stability. Their thermal characteristics and single crystal structure investigations coupled with Hirshfeld surface analysis of the intermolecular interactions, not only confirm the spectroscopic observations, but also reveal the significant impact of the molecular structural features, key interactions like H-bonds, and molecular orientations in the lattice, on the phase stability. These explorations lead to a basic structure-phase correlation; its predictive power is demonstrated by identifying the borderline systems as functional phase change materials, and the subsequent verification through the reversible cycles of fluorescence switching between the A/C states. The factors promoting the A or C forms of molecular solids can guide the design of novel materials exploiting such supramolecular structures and their interconversions. Amorphous solid ; Phase (matter) ; Balance (ability) ; Fluorescence ; Phase control ; Materials science ; Chemical physics ; Crystallography ; Chemistry ; Optics ; Physics ; Organic chemistry ; Psychology Photochemistry and Electron Transfer Studies ; Nonlinear Optical Materials Research ; Glass properties and applications
Authors: Yael del Carmen Suárez‐López | Reshma Vasantha Ramachandran | Varvara Platania | Nikoleta N. Tavernaraki | Alexandra Teleki | Μaria Chatzinikolaidou | Georgios A. Sotiriou
Source: Biomaterials Science (article, 2025-01-01)
Field: Materials Science — Biomaterials

Electrospun PLGA fibers with calcium phosphate nanoparticles: effects of nanoparticle crystallinity and carbonate content on osteogenic activity The development of synthetic bone scaffolds that mimic the composition and structure of natural bone remains a critical challenge in regenerative medicine. Calcium phosphate (CaP) nanoparticles, due to their compositional similarity to bone, have shown potential as functional components in bone tissue engineering, yet the influence of their crystallinity and carbonate content on osteogenic activity remains underexplored. In this study, flame spray pyrolysis (FSP) was utilized to synthesize CaP nanoparticles with controlled physicochemical properties, offering a scalable and industrially relevant approach for nanoparticle production. These nanoparticles were incorporated into poly(lactic-<i>co</i>-glycolic acid) (PLGA) fibers through electrospinning, forming composite scaffolds. The scaffolds exhibited significant biomineralization in simulated body fluid, promoting hydroxyapatite formation over time, independent of carbonate content or crystallinity. Pre-osteoblastic MC3T3-E1 cell studies demonstrated that the scaffolds supported cell proliferation and differentiation, with crystalline CaP nanoparticles (Ca/P = 2.19) yielding the highest alkaline phosphatase activity and collagen production. These findings highlight the potential of flame-made CaP nanoparticles integrated into electrospun fibers as a promising biomaterial for scalable bone tissue scaffold production. Crystallinity ; Nanoparticle ; PLGA ; Chemistry ; Calcium carbonate ; Chemical engineering ; Calcium ; Phosphate ; Electrospinning ; Biochemistry ; Polymer ; Organic chemistry ; Crystallography Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials
Authors: Bing Xie | Yuheng Fu | Zhongshun Wang | Yun Li | Qunyan Zhu | Lin Zhang | Wensheng Yang | Alexander Kuhn
Source: Advanced Materials (article, 2025-06-05)
Field: Materials Science — Materials Chemistry

One‐Pot Single‐Step Approach for the Controlled Synthesis of Multifunctional Microparticles Multicomponent patchy particles offer unique opportunities for diverse applications, yet their controlled synthesis remains challenging. Here a strategy is presented that allows generating complex microparticles, having distinct patches of different chemical composition, by using a one-pot and single-step approach. The concept is based on the synergetic combination of bipolar electrochemistry and a water/organic (w/o) interface as the reaction space. Positioning conducting microspheres at the w/o interface allows for targeted surface modification with multiple components. Under the influence of an applied electric field, oriented parallel to the interface, simultaneous redox reactions in both phases lead to the selective deposition of up to four different materials at opposite faces of the particles. This very versatile approach can also be extended beyond spherical particles for the controlled modification of 2D materials. The simplicity of the method and the inherent precise control over multiple functional components allows for the design of advanced multicomponent patchy particles, which cannot be obtained by any other deposition process. Materials science ; Nanotechnology ; Deposition (geology) ; Interface (matter) ; Electrochemistry ; Redox ; Surface modification ; Microsphere ; Electrode ; Chemical engineering ; Chemistry Pickering emulsions and particle stabilization ; Polymer Surface Interaction Studies ; Surfactants and Colloidal Systems
Authors: Conghui Liu | Rongtan Li | Xiaohui Feng | Yuting Sun | Yamei Fan | Jiaxin Li | Qiang Fu
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Mechanistic insights into spontaneous redispersion of ZnO onto TiO <sub>2</sub> in water-containing environments Water has a profound effect on the surface structure and catalytic performance of numerous heterogeneous catalysts. Understanding the mechanism of structural evolution in water-containing reaction atmospheres is essential for the rational design of catalysts with enhanced catalytic efficiency and stability. In this work, we have observed spontaneous redispersion of physically mixed ZnO particles onto TiO<sub>2</sub> surfaces in water-containing environments at room temperature. Water vapor at a pressure greater than 3.2 kPa is a prerequisite for the efficient ZnO redispersion, in which a water adlayer with a thickness of about three monolayers forms on the TiO<sub>2</sub> surface. Raising the sample temperature to 50 °C or rendering the TiO<sub>2</sub> surface hydrophobic prevents the formation of the water adlayer and thereby inhibits the ZnO redispersion. Solid-state nuclear magnetic resonance spectroscopy and <i>in situ</i> spectroscopic analyses confirm that the surface water adlayer serves as a migration channel for ZnO species. Moreover, ZnO achieves more rapid and complete redispersion in a liquid water environment. This structural regulation strategy increases the number of exposed active sites in the ZnO-TiO<sub>2</sub> catalyst, leading to enhanced catalytic activity in propane dehydrogenation. Nanotechnology ; Chemical engineering ; Chemistry ; Materials science ; Engineering Catalytic Processes in Materials Science ; ZnO doping and properties ; Copper-based nanomaterials and applications
Authors: Sulbha Kumari | Arpita Halder | Aayush Anand | Oindrilla Mukherjee | Subrata Chattopadhyay
Source: Polymer Chemistry (article, 2025-01-01)
Field: Materials Science — Biomaterials

Conversion of oligo(ethyleneglycol)s into non-toxic highly selective biocompatible poly(ethyleneglycol)s: synthesis, antimicrobial and antibiofilm activity This article reports a green and affordable synthetic approach to prepare a library of ten multifunctional antimicrobial poly(ethylene glycol)s and their structure-property relationship. Antimicrobial ; Biocompatible material ; Chemistry ; Combinatorial chemistry ; Microbiology ; Nanotechnology ; Organic chemistry ; Materials science ; Biology ; Biomedical engineering ; Medicine biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Antimicrobial agents and applications