jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zahra Rajabimashhadi | Nunzia Gallo | Francesca Russo | Luca Burgio Salvatore | Sonia Bagheri | Claudio Mele | Alessandro Sannino | Carola Esposito Corcione | Francesca Lionetto
Source: Polymers (article, 2026-02-10)
Field: Materials Science — Biomaterials

UV-Crosslinking Effects on the Physicochemical and Rheological Properties of Fish Collagen Ink for 3D Bioprinting Three-dimensional bioprinting revolutionized tissue and organ replacement by enabling the precise deposition of living cells and biomaterials, making it ideal for biomedical applications. Natural polymers are commonly used as bioink for their biocompatibility and bioactivity. Among them, type I collagen, the most abundant protein of extracellular matrix, is commonly used as bioink. However, mammalian-derived collagens raise concerns related to zoonotic disease transmission, religious restrictions, and immunogenicity. Fish-derived collagen represents a safer and more sustainable alternative, although its rapid degradation and limited mechanical properties remain significant challenges. In this study, the printability of a novel fish collagen ink was assessed for micropatterned scaffolding by extrusion. In order to overcome material-related challenges, the effect of UV-induced crosslinking was investigated. Morphological, rheological, and physicochemical characterizations-including thermal behavior, degradation resistance, exposed chemical groups, and roughness-were performed before and after UV treatment. Results demonstrated that UV crosslinking significantly improved the structural integrity and stability of the printed scaffolds. These findings support the potential of UV-crosslinked fish collagen as biomaterial ink for regenerative medicine and tissue engineering applications. Biocompatibility ; 3D bioprinting ; Biomaterial ; Scaffold ; Regenerative medicine ; Rheology ; Fish <Actinopterygii> ; Polymer ; Tissue engineering Collagen: Extraction and Characterization ; 3D Printing in Biomedical Research ; Marine Biology and Environmental Chemistry
Authors: Stanislav Melnikov | Menne W P Verkooijen | Jop Verduin | Martin Lutz | Daniël L J Broere
Source: ChemRxiv (article, 2026-01-23)
Field: Chemistry — Organic Chemistry

Unlocking Heterobimetallic Architectures in a Symmetric PNNP ligand Environment Bimetallic cooperation is a defining feature of many enzymatic and synthetic catalytic systems, where short metal-metal separations enable cooperative substrate activation.Synthesis of complexes wherein two distinct metal centers are placed in close proximity is challenging and typically requires the use of nonsymmetric ligand environments.Here, we report the synthesis, structural characterization, and electronic analysis of heterobimetallic complexes supported by a symmetric PNNP ligand.A mononuclear Ru(II) complex serves as a modular platform for the stepwise construction of RuRu, ZnRu, and CoRu assemblies.The resulting heterobimetallic ZnRu and CoRu complexes adopt closely related architectures.Upon deprotonation, ligand dearomatization induces a pronounced contraction of the metal-metal distance, underscoring the unique ability of the PNNP scaffold to geometrically tune bimetallic cores.Density Functional Theory (DFT) combined with Quantum Theory of Atoms in Molecules (QTAIM) analyses reveals that the CoRu complex features a metallophilic interaction between the two metal centers, whereas the ZnRu analogue lacks such an interaction.Taken together, this study demonstrates that the symmetric PNNP ligand is a versatile platform for assembling heterobimetallic complexes and that controlled ligand deprotonation offers a straightforward route to modulate metal-metal separations and electronic communication within these systems. Ligand (biochemistry) ; Context (archaeology) Organometallic Complex Synthesis and Catalysis ; Supramolecular Chemistry and Complexes ; Synthesis and characterization of novel inorganic/organometallic compounds
Authors: Tibor Á. Molnár | Eszter Erika Kozma | Anna Benedikti | Márk Holczer | Attila Kormos | Zsombor Gonda | Ákos Balde | Selina Pühringer | Verena Handl | Christian Bayer | Waltraud Huber | Nassim Ghaffari-Tabrizi-Wizsy | Linda Waldherr | Krisztina Németh | Márton Bojtár
Source: ChemRxiv (article, 2026-02-05)
Field: Materials Science — Materials Chemistry

Optimized xanthenium photocages with fused ring systems for photoactivated chemotherapy and GPCR photopharmacology Photocages are light-responsive chemical protecting groups that enable the controlled release of bioactive molecules. As the need for precise spatiotemporal manipulation in increasingly complex systems continues to grow, the development of novel photocage scaffolds remains essential. Herein, we show how the structural and electronic properties of xanthenium photocages determine their ground state stability. Based on rational design, we introduce their next generation built on the julolidine auxochrome, resulting in ultra efficient, green to red light activatable photocages, X590 and X600H. X590 was applied in the light-controlled delivery of a potent tubulin inhibitor, monomethyl auristatin E (MMAE) and a topoisomerase inhibitor (SN38) with low light doses above 600 nm. The light activatable prodrugs possess excellent photoindices both in 2D cell cultures and 3D tumor spheroids and show anti-tumor effects in the chorioallantoic membrane (CAM) assay in live chicken embryos. The versatility of this new scaffold was demonstrated using a caged agonist for the light activation of serotonin 2C G protein-coupled receptor. Overall, these photocages should find wide applications in photopharmacology and the detailed studies presented herein could contribute to the clinical translation of photoactivated chemotherapy. Prodrug ; Chorioallantoic membrane ; Ring (chemistry) ; Rational design ; Topoisomerase ; Scaffold ; Cancer cell ; Cytotoxicity ; Cell survival Photochromic and Fluorescence Chemistry ; Click Chemistry and Applications ; Nanoplatforms for cancer theranostics
Authors: Juan C. Muñoz–García | Francisco G. Moscoso | Elena Sánchez‐Fernández | Jenifer Santos | Jesús Angulo | Carolina Carrillo‐Carrión
Source: Angewandte Chemie International Edition (article, 2026-01-19)
Field: Materials Science — Biomaterials

Insights into the Controlled Formation of Zr‐Based Metal–Organic Gels: Linking Macroscopic Properties with Molecular Information from Solution State NMR Understanding and controlling the formation mechanisms of metal-organic gels is crucial for their rational design with well-defined properties for diverse applications. However, rapid methodologies enabling atomic-resolution structural characterization of gel formation are still largely lacking. Here, we report for the first time the molecular-level characterization of the in-situ formation of a Zr-based metal-organic gel by monitoring solvent structuration during gelation using solvent-observed nuclear magnetic resonance (NMR) spectroscopy. UiO-66-type gels were optimized under mild conditions, i.e., 40 °C and in the absence of acidic modulators, providing a biocompatible environment suitable for the in-situ encapsulation of sensitive biomolecules during gelation. The combined analysis of saturation transfer difference and spin diffusion transfer difference NMR growth curves enabled real time monitoring of nucleation and gelation stages, revealing an excellent correlation between the progressive structuration of water within the gel network and the resulting macroscopic properties. Furthermore, we demonstrate that this NMR approach allows tracking of the in-situ encapsulation of therapeutic biomolecules within the gel, exemplified by a glycolipid with anti-inflammatory properties. Biomolecule ; Encapsulation (networking) ; Nucleation ; Characterization (materials science) ; Rational design ; Nuclear magnetic resonance spectroscopy ; Molecule ; Solvent Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; Nanoplatforms for cancer theranostics
Authors: Zhiyong Lu | Yuhang Liu | Bufeng Wang | Lilei Zhang | Banghao Wei | Yingpeng Jiang | Junfeng Bai
Source: Research Square (preprint, 2026-01-21)
Field: Chemistry — Inorganic Chemistry

Lone-pair-electron Governed Gas-recognizable Flexibility in an Ultra-stable MOF for Boosting C3H6/C3H8 Separation and Its Aqueous Scalable Synthesis Propane ; Flexibility (engineering) ; Boosting (machine learning) ; Aqueous solution ; Rational design ; Petrochemical ; Metal-organic framework ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Catalysts for Methane Reforming ; Carbon dioxide utilization in catalysis
Authors: Joshua Parche | Robin Sievers | Tim‐Niclas Streit | Moritz Malischewski
Source: Refubium (Universitätsbibliothek der Freien Universität Berlin) (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Accessing osmium(vi) nitrido complexes with N-heterocyclic carbene ligands The synthesis of the first osmium(vi) nitrido complexes bearing NHC ligands is described. Herein, [NBu4][OsNCl4] is reacted with two equivalents of Cl-IMes NHC to afford the neutral complex [OsN(Cl)3(Cl-IMes)2]. Subsequent ligand substitution reactions selectively replace the chloride ligands while preserving the OsN–NHC core, providing access to a series of stable complexes of the general formula [OsN(X)3(Cl-IMes)2]. These compounds represent the first examples of osmium–NHC complexes in an oxidation state higher than +IV. The ligand exchange reactions enable systematic tuning of the coordination environment and the associated electronic properties. Ligand (biochemistry) ; Carbene ; Oxidation state ; Solid-state ; Chloride ; Substitution reaction ; Redox N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Organometallic Complex Synthesis and Catalysis ; Synthesis and characterization of novel inorganic/organometallic compounds
Authors: Ting Lin | Zihao Li | Hui Li | Yuhang Zhang | Jinsong Yang | Zicheng Ding | Pengcheng Li
Source: Chemistry - A European Journal (article, 2026-02-03)
Field: Materials Science — Materials Chemistry

Enhanced Thermoelectric Performance of Dithienopyrrole and Thienoisoindigo‐Based Conjugated Polymers by Introducing Thiophene Spacers Donor-acceptor (D-A) conjugated polymers hold significant potential as high-potential thermoelectric (TE) materials due to their adjustable structures, efficient charge transport ability and tunable doping level. However, achieving a balance between the Seebeck coefficient (S) and electrical conductivity (σ) remains challenging. In this work, we employ thienoisoindigo (TIIG) as the acceptor and dithieno[3,2-b:2',3'-d]pyrrole (DTP) as the donor to construct two novel D-A conjugated polymers for TE application. Through introducing thiophene (T) units as spacers between DTP and TIIG, PTIIG-2T-DTP enhances the planarity of conjugated backbones compared to PTIIG-DTP. Moreover, PTIIG-2T-DTP film shows more compact packing between conjugated backbones, which improves the charge transport. Despite slightly lower doping efficiency, doped PTIIG-2T-DTP exhibits superior carrier mobility and conductivity to PTIIG-DTP. Additionally, PTIIG-2T-DTP shows a higher Seebeck coefficient at same doping concentration. Ultimately, PTIIG-2T-DTP achieves a large power factor of 23.2 µWm<sup>-1</sup> K<sup>-2</sup> with σ of 120 S cm<sup>-1</sup> which is much higher than that of PTIIG-DTP. This work develops an effective polymer backbone engineering strategy for developing high-performance D-A conjugated TE polymers. Conjugated system ; Seebeck coefficient ; Thermoelectric effect ; Thiophene ; Polymer ; Doping ; Thermoelectric materials ; Acceptor Advanced Thermoelectric Materials and Devices ; Covalent Organic Framework Applications ; Conducting polymers and applications
Authors: Namrata Kotwal | Deepak Sharma | Claire Empel
Source: Chemical Communications (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

2-Pyridone Ligands as a Design Platform for Palladium-Catalyzed C(sp2)–H Functionalization Reactions 2-Pyridone ligands have emerged as uniquely powerful promoters in transition-metal-catalyzed C–H functionalization, enabling transformations that are often inaccessible with conventional ligand classes. Despite their growing impact, their role is frequently... Surface modification ; Ligand (biochemistry) ; Reaction conditions ; Linker Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Cyclopropane Reaction Mechanisms
Authors: Karolina Maternia-Dudzik | Łukasz Ożóg | Zuzanna Bober | Rafał Oliwa | M. Oleksy | Angelika Kamizela | A. Szyszkowska | Katarzyna Rafińska | Weronika Gonciarz | Kamil Gancarczyk | Anna Czerniecka‐Kubicka
Source: International Journal of Molecular Sciences (article, 2026-02-06)
Field: Materials Science — Biomaterials

Tracking the Progress of Biocomposites Based on Poly(3-hydroxybutyrate) with Hypromellose Additives via Thermal Analysis, Mechanical Properties, and Biological Studies Poly(3-hydroxybutyrate) (P3HB) was used to produce biocompatible composites with hypromellose as an additive. The study aimed to assess their biological and mechanical properties, as well as specific thermal parameters and phase content. Differential scanning calorimetry was applied to analyze the phase transitions of both biocomposites and the polymer matrix. Furthermore, the thermal parameters-encompassing both non-equilibrium and equilibrium states-of the biocomposites and unfilled P3HB were evaluated according to their thermal history. Using equilibrium parameters such as the heat of fusion for fully crystalline materials and the heat capacity change at the glass transition for fully amorphous composites, we estimated the degrees of crystallinity as well as the mobile and rigid amorphous fractions. Adding hypromellose to the P3HB matrix reduced crystallinity compared to the unfilled material. At the same time, an increase in the amorphous phase was observed. It was also discovered that the rigid amorphous fraction exists solely in biocomposites containing 2% by mass of filler. Thermogravimetric analysis showed that the thermal stability of all biocomposites surpasses that of unfilled P3HB. Adding an extra 1% filler by mass raises the degradation temperature by about 37 °C compared to unfilled P3HB. The immunosafety of the tested biocomposites, with very low or no endotoxin contamination, was confirmed in accordance with Food and Drug Administration and European Medicines Agency guidelines. The study clearly demonstrates the influence of the filler in the P3HB matrix on various structural, thermal, mechanical, and biological properties of the prepared biocomposites. Crystallinity ; Differential scanning calorimetry ; Thermogravimetric analysis ; Amorphous solid ; Glass transition ; Thermal stability ; Polyhydroxybutyrate ; Polymer biodegradable polymer synthesis and properties ; Polymer crystallization and properties ; Carbon dioxide utilization in catalysis
Authors: Ronald E. Viola
Source: Exploration of Drug Science (article, 2026-02-01)
Field: Chemistry — Organic Chemistry

Vinyl sulfones: selective and tunable covalent warheads against challenging enzyme targets Over the past several decades there has been a growing recognition of the role that covalent drug candidates have played in the drug development process. With this recognition, compounds that are capable of selectively and irreversibly inactivating their targets through covalent bond formation are now being specifically designed rather than being serendipitously identified. Until recently, vinyl sulfones comprised only a small fraction of the warheads under development as covalent drug candidates, but an increasing number of compounds containing this versatile functional group are now under development and consideration as drug candidates. Vinyl sulfones are generally more reactive than structurally-related acrylamides and vinyl sulfonamides, presenting a challenge for producing target-specific inactivators. The most progress in overcoming this challenge has been made in designing vinyl sulfones as selective inactivators of microbial and human cysteine proteases, incorporating these reactive warheads into peptide and peptide mimetic structures that utilize the substrate recognition motifs of these proteases. However, effective vinyl sulfones have also been produced against a growing range of phosphoryl-utilizing enzymes including kinases, phosphatases and metabolic enzymes. Here, target selection takes advantage of the capability of the sulfonyl group to act as a phosphoryl mimic. An example of this approach is presented for the targeting of a metabolic enzyme, fungal aspartate semialdehyde dehydrogenase, an essential microbial enzyme in amino acid metabolism. The studies conducted to date demonstrate the potential utility of designing vinyl sulfone drug candidates to achieve selectivity against challenging and new drug-resistant targets. Covalent bond ; Enzyme ; Cysteine ; Drug development ; Peptide ; Sulfonyl ; Drug ; Substrate (aquarium) Click Chemistry and Applications ; Enzyme Catalysis and Immobilization ; Carbohydrate Chemistry and Synthesis
Authors: Mohinder Singh | Amandeep Sharma | Bhajan Singh | B. S. Sandhu
Source: Journal of Applied Polymer Science (article, 2026-01-21)
Field: Materials Science — Materials Chemistry

Assessment of Gamma‐Ray Transmission Through Polymeric Biomaterials at Energies Selected via Compton Scattering ABSTRACT The study demonstrates the novel use of Compton scattering to determine the attenuation characteristics of polymeric materials at desired gamma energies which are not accessible from conventional radioisotopes. The investigations on polymer‐based biomaterials have grown considerably due to their innumerable applications across different fields of science viz. medical, agricultural, industry, and technology etc. The present findings focus on experimental/computational evaluation of key radiation interaction parameters namely mean free path, attenuation coefficients, tenth‐value layer, transmission factor, effective atomic number, radiation protection efficiency, electron density and computed tomography numbers for polymers useful in biomedical applications. The experimental set‐up is designed to measure these interaction parameters of polymethyl methacrylate (PMMA), polyvinyl chloride (PVC) and polytetrafluoroethylene (PTFE) at variable gamma energies, obtained innovatively through scattering technique, employing a calibrated 2″ × 2″ NaI(Tl) scintillation detector. Additionally, theoretical and simulation results for attenuation parameters are computed with WinXCom and FLUKA Monte Carlo code, respectively. The CT number results indicate that PVC exhibits higher attenuation than PMMA and PTFE material, suggesting its suitability for simulating relatively denser anatomical structures. Overall, the experimental findings are well consistent with theoretical and simulation‐based results, showing maximum relative difference of 1.17%, thus confirming reliability of the methodology and material performance. Attenuation ; Compton scattering ; Scattering ; Effective atomic number ; Monte Carlo method ; Scintillator ; Polymethyl methacrylate ; Polymer ; Radiation Radiation Shielding Materials Analysis ; Polymer Nanocomposite Synthesis and Irradiation ; Radiation Therapy and Dosimetry
Authors: K Krishnapriya | Veda B. Hacholli | Marcin Gackowski | Dariusz Maciej Pisklak | Abhishek Kumar | Łukasz Szeleszczuk
Source: International Journal of Molecular Sciences (article, 2026-04-10)
Field: Chemistry — Organic Chemistry

The Pyrazole Scaffold in Anticancer Drug Discovery: A Review of Synthetic Approaches, Structure–Activity Relationships, and Target-Based Mechanism of Action Pyrazole derivatives have emerged as an important class of heterocyclic compounds in anticancer research due to their structural versatility and broad spectrum of biological activities. This review provides a concise overview of recent advances in the development of pyrazole-based anticancer agents, with emphasis on synthetic strategies, structure–activity relationships, and molecular mechanisms of action. Common synthetic approaches, particularly condensation and cyclization reactions, have enabled the preparation of structurally diverse pyrazole derivatives for biological evaluation. Available evidence indicates that the type and position of substituents within the pyrazole scaffold markedly influence anticancer potency, selectivity, and target affinity. Reported compounds act through multiple mechanisms, including inhibition of cancer-related targets such as tubulin, epidermal growth factor receptor (EGFR), cyclin-dependent kinases (CDKs), Bruton tyrosine kinase (BTK), and deoxyribonucleic acid (DNA)-associated pathways, as well as induction of apoptosis and disruption of cell-cycle progression. Several pyrazole derivatives have shown promising activity in in vitro and in vivo models. Overall, the findings summarized in this review identify the pyrazole scaffold as a valuable platform for the design and optimization of novel anticancer agents and support its continued exploration in medicinal chemistry. Pyrazole ; Scaffold ; Mechanism of action ; Tyrosine kinase ; In vivo ; Anticancer drug ; In vitro ; Kinase Synthesis and biological activity ; Synthesis and Reactivity of Heterocycles ; Synthesis and bioactivity of alkaloids
Authors: Josianne Owona | Selom Goto | Lionel A. Truflandier | Claire Tonnelé | Frédéric Castet
Source: Physical Chemistry Chemical Physics (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Pressure- and aggregation-induced modulation of linear and nonlinear optical properties in a push–pull chromophore: insights from computational modelling We report a theoretical investigation of the structural and optical responses of a molecular crystal based on a push-pull chromophore subjected to increasing isotropic pressure ranging from 1 to 30 kbar. Geometry optimizations at the DFT level reveal pronounced changes in unit cell parameters, particularly along the stacking and charge-transfer directions, accompanied by significant volume compression, reaching 17% at the highest pressure. Pressure also alters key intramolecular torsional angles and intermolecular stacking geometries, with non-linear variations and discontinuities observed in the evolution of these parameters. Time-dependent DFT calculations on pressure-adapted geometries of molecular dimers show that these structural changes lead to abrupt shifts in excited-state energies, oscillator strengths, exciton localization, and charge-transfer character. The external pressure is also shown to strongly influence the second-harmonic generation (SHG) response of the dimers, which are considered representative of the stacking arrangements in thin films. As rationalized using a truncated sum-over-states (SOS) approach, the pressure-induced variation in the SHG response is closely linked to changes in the charge-transfer character and absorption strength of a small set of low-lying excited states. Overall, our calculations indicate that increasing the external pressure from 1 to 30 kbar leads to an 11% decrease in the static first hyperpolarizability of the dimer. The dynamic first hyperpolarizability computed at an incident wavelength of 800 nm evolves non-monotonically with pressure, exhibiting a maximum around 8 kbar due to resonance effects at the second harmonic and an overall reduction of 74% from 1 to 30 kbar. These results suggest that external pressure provides an effective means to modulate the nonlinear optical properties of 2D materials based on these push-pull chromophores. Hyperpolarizability ; Stacking ; Intermolecular force ; Intramolecular force ; Excited state ; Chromophore ; Oscillator strength ; Relaxation (psychology) ; Absorption (acoustics) ; Resonance (particle physics) Nonlinear Optical Materials Research ; Nonlinear Optical Materials Studies ; Synthesis and Properties of Aromatic Compounds