jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Koyeli Girigoswami | Agnishwar Girigoswami
Source: Medical Sciences (article, 2025-11-19)
Field: Materials Science — Biomaterials

Breast Cancer Progression and Its Theranostic Management via Folate-Directed Targeting of Glycoprotein Receptor Breast cancer continues to rank among the most common and complex cancers worldwide. A promising approach is the direct delivery of drugs to cancer cells via specially designed nanocarriers that can target specific receptors on their surface, like folate receptors. When combined with other therapies, these functionalized nanocarriers can increase the effectiveness of treatment by more precisely targeting cancer cells than traditional methods that rely on passive targeting. Folate receptors are glycoproteins with four isoforms, for which both laboratory and animal models have shown encouraging results in research. The numerous chemical methods for attaching folic acid (FA) and enhancing drug delivery in folic acid-modified nanocarriers for breast cancer are examined in this review. Additionally, it examines how these smart carriers combine chemotherapy with alternative therapies like photodynamic therapies and state-of-the-art theranostics. The review highlights how important it is to carry out comprehensive testing to ensure that these innovations can successfully move from the lab to real clinical settings, even though the potential is evident. Nanocarriers ; Breast cancer ; Folate receptor ; Drug delivery ; Folic acid ; Cancer ; Receptor ; Targeted drug delivery Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Guadalupe Jiménez-Serratos | Patrick B. Warren | S. Parker Singleton | David J. Bray | R. L. Anderson
Source: Langmuir (article, 2025-02-05)
Field: Materials Science — Materials Chemistry

Modeling Contact Angles with Chemically Specific Dissipative Particle Dynamics We explore how walls can be introduced into chemically specific dissipative particle dynamics models such that the surface energies can be chosen to obtain a desired contact angle on a given substrate, for example, for an oil/water interface. We certify the methodology for determining the surface energy, which can be positive or negative, such that the Young equation is automatically satisfied. We validate the approach against direct numerical simulation of cylindrical droplets of dodecane in water on the surface and test it against an experimental model of a water droplet in dodecane on a surface-adsorbed monolayer on silica. Dissipative particle dynamics ; Dynamics (music) ; Dissipative system ; Particle (ecology) ; Contact angle ; Contact dynamics ; Materials science ; Physics ; Mechanics ; Classical mechanics ; Statistical physics ; Chemical physics ; Thermodynamics ; Composite material ; Geology ; Polymer Block Copolymer Self-Assembly ; Force Microscopy Techniques and Applications ; Polymer Surface Interaction Studies
Authors: Thillaiarasi Sukumar | D. Sravanakumar Perumalla | Kamatham Narayanaswamy | Bo Durbeej | Baswanth Oruganti
Source: New Journal of Chemistry (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

T-type diarylethenes for molecular solar thermal energy storage: aromaticity as a design principle Realizing the potential of T-type diarylethene photoswitches for solar energy-storage applications requires simultaneously achieving high energy-storage densities and long storage times, which is possible by tuning the aromaticity of the π-linker. Chemistry ; Aromaticity ; Thermal ; Type (biology) ; Molecule ; Organic chemistry ; Thermodynamics ; Physics Organic Chemistry Cycloaddition Reactions ; Synthesis and Properties of Aromatic Compounds ; Fullerene Chemistry and Applications
Authors: Mohammed E. Ali Mohsin | Suleiman Mousa
Source: Polymers (article, 2025-02-14)
Field: Materials Science — Polymers and Plastics

Balancing Conductivity and Morphology in Aniline-Tuned Biopolymer–Starch Composites This work investigates the optimization of aniline content in polyaniline (PANI)/sago starch blends prepared via in situ oxidative polymerization under ultrasonic irradiation. Building upon our previous optimizations of pH and sonication time, this study focuses on the effect of aniline concentration (5-65 wt%) on electrical conductivity, morphological dispersion, and thermal stability. Various characterization techniques, including field emission scanning electron microscopy (FE-SEM), ultraviolet-visible (UV-Vis) spectroscopy, Fourier transform infrared (FT-IR) spectroscopy, and thermogravimetric analysis (TGA), confirm that a well-connected, conductive network forms at about 35 wt% aniline. Electrical conductivity measurements reveal a pronounced rise from ~1.6 × 10<sup>-8</sup> to ~2.2 × 10<sup>-3</sup> S/cm between 5 wt% and 35 wt% aniline. Conductivity stabilizes above this threshold due to PANI agglomeration. Morphological assessments confirm a shift from smooth, uniform blends at low aniline to rougher, void-filled surfaces when aniline exceeds 50 wt%. TGA shows improved thermal stability with increasing aniline content. These findings highlight an optimum aniline loading of ~35 wt% to achieve synergy between conductivity and structural integrity in biopolymer-based PANI/sago starch composites, offering a pathway to sustainable, high-performance biopolymer-based conductors for applications in sensors, flexible electronics, and electromagnetic shielding. Biopolymer ; Materials science ; Composite material ; Starch ; Morphology (biology) ; Conductivity ; Aniline ; Polymer ; Chemistry ; Organic chemistry Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication
Authors: Guoying Han | Yi Ji | Xiang‐Yu Li | Yu Gai | Guozhen Hou | Qinyi Cheng | Zhong Zhang | Yiwei Liu | Jia Wang | Pascal Van Der Voort | Guangjin Hou | Xin‐Ping Wu | Gaohong He | Xiao Feng
Source: Advanced Science (article, 2025-09-02)
Field: Chemistry — Inorganic Chemistry

Beyond Density: Unveiling the Trade‐Off in Catalytic Site Optimization Using Defect‐Engineered UiO‐66 Enhancing intrinsic activity and increasing catalytic site density are two widely employed strategies to improve catalytic performance. Although typically considered independently, their interplay remains poorly understood. Here, two UiO-66 metal-organic frameworks (MOFs) with distinct catalytic site densities-linker-defective UiO-66L and cluster-defective UiO-66C-are synthesized and systematically compared. Despite a higher density of open Zr catalytic sites, UiO-66L exhibited lower catalytic activity than UiO-66C across four model reactions, performing similarly to defect-free UiO-66. Although defect engineering is expected to enlarge pore connectivity, diffusion-ordered spectroscopy (DOSY) and molecular dynamics (MD) simulations surprisingly reveal that UiO-66C exhibits similar diffusion rates to defect-free UiO-66, while UiO-66L shows significantly slower diffusion. This discrepancy is attributed to self-adsorption of reactants at the high-density catalytic sites, which induces local diffusion resistance even in the presence of expanded channels. These findings reveal a performance trade-off between catalytic site density and intrinsic activity, establishing a critical threshold beyond which further increases in site density can hinder rather than enhance catalysis. Catalysis ; Diffusion ; Density functional theory ; Linker ; Chemical physics ; Cluster (spacecraft) ; Molecular dynamics ; Materials science ; Chemistry ; Nanotechnology ; Chemical engineering ; Computational chemistry ; Thermodynamics ; Computer science ; Organic chemistry ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Jorn de Jong | Sander J. Wezenberg
Source: Chemistry - A European Journal (article, 2025-03-17)
Field: Chemistry — Spectroscopy

A Photoswitchable Chloride‐Binding [2]Rotaxane Control over the binding properties of anion receptors by external stimuli can be advantageous in various applications such as extraction and transport processes. Toward a light-responsive anion receptor with high binding affinity and selectivity, a stiff-stilbene photoswitch is incorporated into the macrocycle of a mechanically interlocked, chloride-binding [2]rotaxane structure. UV-Vis and <sup>1</sup>H NMR studies show reversible transformation between Z/E-isomers upon light irradiation, causing changes in motional dynamics and binding affinity. Photoswitching also takes place in the presence of chloride, as monitored by <sup>1</sup>H NMR spectroscopy, which results in its concomitant uptake and release. Our results show the suitability of rotaxanes as light-responsive ion receptors, which could serve as prototypes for supramolecular pumps. Photoswitch ; Rotaxane ; Supramolecular chemistry ; Chemistry ; Photoisomerization ; Chloride ; Proton NMR ; Photochemistry ; Ion ; Stereochemistry ; Crystallography ; Isomerization ; Organic chemistry ; Crystal structure Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials
Authors: Dino Gasparotto | Alessia Zanon | Valerio Bonaldo | Elisa Marchiori | M. Dolores Casagranda | Erika Di Domenico | Laura Copat | Tommaso Fortunato Asquini | Marta Rigoli | Sirio Vittorio Feltrin | Nuria L. Lorenzo | Graziano Lolli | Maria Pennuto | Jesús R. Requena | Omar Rota‐Stabelli | Giovanni Minervini | Cristian Micheletti | Giovanni Spagnolli | Pietro Faccioli | Emiliano Biasini
Source: The EMBO Journal (article, 2025-10-03)
Field: Chemistry — Spectroscopy

Mapping cryptic phosphorylation sites in the human proteome Advances in computational and experimental methods have revealed the existence of transient, non-native protein folding intermediates that could play roles in disparate biological processes, from regulation of protein expression to disease-relevant misfolding mechanisms. Here, we tested the possibility that specific post-translational modifications may involve residues exposed during the folding process by assessing the solvent accessibility of 87,138 post-translationally modified amino acids in the human proteome. Unexpectedly, we found that one-third of phosphorylated proteins present at least one phosphosite completely buried within the protein's inner core. Computational and experimental analyses suggest that these cryptic phosphosites may become exposed during the folding process, where their modification could destabilize native structures and trigger protein degradation. Phylogenetic investigation also reveals that cryptic phosphosites are more conserved than surface-exposed phosphorylated residues. Finally, cross-referencing with cancer mutation databases suggests that phosphomimetic mutations in cryptic phosphosites can increase tumor fitness by inactivating specific onco-suppressors. These findings define a novel role for co-translational phosphorylation in shaping protein folding and expression, laying the groundwork for exploring the implications of cryptic phosphorylation in health and disease. Phosphorylation ; Proteome ; Human proteome project ; Folding (DSP implementation) ; Protein folding ; Protein phosphorylation ; Mutation ; Amino acid Advanced Proteomics Techniques and Applications ; Protein Structure and Dynamics ; Enzyme Structure and Function
Authors: Anne Katherine Brooks | Vamsi K. Yadavalli
Source: Advanced Engineering Materials (article, 2025-02-15)
Field: Materials Science — Biomaterials

Enhancing the Versatility of Photocrosslinkable Silk Fibroin Using an Eco‐Friendly Solvent Silk fibroin (SF), known for its biocompatibility and versatility, has been widely studied in tissue engineering and biomedical devices. The modification of SF with photoreactive groups has been used to create novel biomaterials that undergo a liquid‐to‐solid transition upon exposure to light, enabling precise control over structure formation, pore geometry, and degradation. This advancement of PF has been shown for the biofabrication of hydrogels, 3D scaffolds, and micro‐patterned surfaces suitable for biomedical applications, including tissue scaffolds and bioelectronics. Herein, further improvement using a water‐based ternary solvent of calcium chloride‐ethanol‐water (Ajisawa reagent (AR)) is presented, to dissolve PF, offering a sustainable alternative to previously used organic solvents. PF in AR is shown to be compatible with various light‐based manufacturing techniques including soft lithography, photolithography, and 3D printing, enabling the fabrication of multiscale structures with high fidelity. The gels formed demonstrate excellent cytocompatibility, supporting cell adhesion and growth without additional coatings, making them ideal for regenerative medicine. The integration of conductive polymers, such as PEDOT:PSS as a 3D printable conducting gel opens possibilities for bioelectronics. The research represents a significant step forward in employing the versatile PF as a sustainable, high‐performance photoresin biomaterial for diverse applications. Bioelectronics ; Materials science ; Nanotechnology ; Biofabrication ; Fibroin ; Biocompatibility ; Self-healing hydrogels ; Micropatterning ; Biomaterial ; Tissue engineering ; Electrospinning ; Polymer ; SILK ; Biosensor ; Biomedical engineering ; Polymer chemistry ; Composite material Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials
Authors: Qing Jiang | Tianzuo Wang | Yi Han | Haipeng Wei | Yunfeng Deng | Yanhou Geng | Chunyan Chi
Source: Angewandte Chemie International Edition (article, 2025-10-01)
Field: Chemistry — Organic Chemistry

Bis(azuleno)pentalenes with Six Consecutive Odd‐Membered Rings Non-alternant, non-benzenoid polycyclic hydrocarbons (PHs) exhibit unique optical and electronic properties distinct from their well-studied benzenoid π-conjugated counterparts. However, the synthesis of such π-systems, particularly those composed exclusively of odd-membered carbocycles, remains a significant challenge. Herein, we report the first synthesis of three diazuleno[a,e]pentalene derivatives (AP-1, AP-2, and AP-3), featuring fused five- and seven-membered rings, via a palladium-catalyzed homoannulation of o-alkynylazulenyliodide. These compounds possess a 24 π-electron system with six consecutively fused odd-membered rings in a 7-5-5-5-5-7 topology. Comprehensive characterization by X-ray crystallography, NMR spectroscopy, and theoretical calculations (ACID, NICS) reveals an electronic structure comprising two aromatic azulene units fused to a central antiaromatic pentalene core. The resulting molecules display a small HOMO-LUMO gap and amphoteric redox behavior, arising from the interplay between the aromatic and antiaromatic subunits. Notably, AP-1 and AP-2 can undergo reversible protonation and deprotonation processes upon exposure to acid and base. Furthermore, solution-processed organic field-effect transistors based on AP-2 show p-type semiconducting behavior with a maximum hole mobility of 0.72 cm<sup>2</sup> V<sup>-1</sup> s<sup>-1</sup>, demonstrating the potential of non-alternant, non-benzenoid PHs for applications in organic electronics. Antiaromaticity ; Azulene ; Pentalene ; Protonation ; Deprotonation ; Aromaticity ; Molecule ; Electronic structure Synthesis and Properties of Aromatic Compounds ; Fullerene Chemistry and Applications ; Organic Electronics and Photovoltaics
Authors: M.I. Sayyed | Chaitali V. More | Mohamed Y. Hanfi | Sudha D. Kamath
Source: Scientific Reports (article, 2025-10-23)
Field: Materials Science — Materials Chemistry

Impact of BaO on the gamma-ray shielding performance of lanthanum barium-borate glasses This study examined the gamma radiation shielding properties of test barium-lanthanum borate glasses having the composition (80 - x) B<sub>2</sub>O<sub>3</sub>-8TiO<sub>2</sub>-11ZnO-x BaO-1La<sub>2</sub>O<sub>3</sub> (x = 26, 29, 32, and 35 mol%). The glasses are designated as Ba26La1, Ba29La1, Ba32La1, and Ba35La1, and were prepared from the melt-quenching method. The radiation shielding parameters, mass attenuation coefficient (MAC), linear attenuation coefficient (LAC), half-value layer (HVL), tenth-value layer (TVL), mean free path (MFP), and effective atomic number (Z<sub>eff</sub>), were evaluated by using Phy-X/PSD software, at energy (0.015-15 MeV). The results of this study indicate that an increased amount of BaO in the glasses improves the attenuation property of the glasses. For example, Ba35La1 had the highest LAC value of 186.392 cm<sup>-1</sup> at 0.015 MeV. This suggests that the Ba35La1 glass has very good absorption for low energy gamma rays. Ba35La1 exceeds many lead-free shielding materials and achieves a comparable attenuation value to lead-based shielding glasses values with respect to attenuation coefficients for specific lead-based glasses, with energies relevant to diagnostic photons. Ba35La1 is a great lead-free candidate for medical and industrial radiation shielding applications. Some properties of the shielding characteristics in Ba35La1 strengthened this claim such as, the greatest shielding efficiency over the total energy spectrum was manifested by Ba35La1 < 0.1 MeV due to the photoelectric region, coupled with the K-edge discontinuity at 0.037 MeV as a result of the Ba absorption edge; thus confirming the role high-Z modifiers had in enhancing the attenuation coefficient results within the region of interest. Electromagnetic shielding ; Attenuation ; Mass attenuation coefficient ; Attenuation coefficient ; Effective atomic number ; Mean free path ; Half-value layer ; Boron Radiation Shielding Materials Analysis ; Nuclear materials and radiation effects ; Graphite, nuclear technology, radiation studies
Authors: ROBINDRA K. PANDIT | Vivek Pandey
Source: International Journal of Applied Pharmaceutics (article, 2025-07-07)
Field: Chemistry — Spectroscopy

DEVELOPMENT AND VALIDATION OF AN RP-HPLC CHROMATOGRAPHIC METHOD FOR THE DETERMINATION OF RELATED SUBSTANCES IN A POLYPHARMACEUTICAL ORAL SUSPENSION WITH ION EXCHANGE RESIN-BASED TASTE MASKING Objective: This study focuses on the development and validation of a high-performance liquid chromatography (HPLC) method for the estimation of related substances in both bulk and finished oral suspension formulations intended for the treatment of acute nasopharyngitis. The formulation incorporates taste-masked Dextromethorphan Hydrobromide (DMH), Phenylephrine Hydrochloric Acid (PEH), and Chlorpheniramine Maleate (CPM) using ion exchange resin. The validation process assesses parameters such as specificity, precision, accuracy, linearity, robustness, limit of detection (LOD), and limit of quantification (LOQ), ensuring the method’s applicability for quality control and regulatory compliance. Methods: A gradient HPLC method employing a reversed-phase column and an optimized mobile phase was utilized for the effective separation of related substances in the taste-masked oral suspension. The method parameters include a 70-minute run time per injection, a flow rate of 1.2 ml/min, a detection wavelength of 265 nm, an injection volume of 20 µl**, and a column temperature maintained at 35 °C. The validation procedure encompasses specificity, precision, accuracy, linearity, robustness, LOD and LOQ assessments. This method ensures reliable and reproducible quantification, making it suitable for routine quality control applications and regulatory submissions. Results: The developed HPLC method successfully achieved the separation of related substances within the specified 70 min runtime per injection. System suitability criteria were met, confirming method efficiency. The method exhibited high specificity with no interference, achieving peak resolutions exceeding 1.5. It demonstrated precise repeatability (relative standard deviation ((RSD)&lt;2%), accurate recovery within 98–102%, and strong linearity (R²&gt;0.999). The sensitivity of the method was confirmed through LOD and LOQ values. Robustness studies indicated the stability of the method under varying analytical conditions, supporting its reliability for routine quality control. Conclusion: The validated HPLC method provides a robust approach for estimating related substances in taste-masked Dextromethorphan HBr, Phenylephrine HCl, and Chlorpheniramine Maleate oral suspension. Meeting all essential validation criteria—including specificity, precision, accuracy, linearity, robustness, LOD and LOQ the method ensures accurate, sensitive, and reproducible quantification. Consequently, it is well-suited for routine quality control analysis in pharmaceutical formulations. Chromatography ; Chemistry ; Suspension (topology) ; Ion-exchange resin ; Masking (illustration) ; High-performance liquid chromatography ; Mathematics ; Organic chemistry Analytical Chemistry and Chromatography ; Analytical chemistry methods development ; Chemistry and Chemical Engineering
Authors: Naglaa Ahmed | Ahmed Hemdan | Hala E. Zaazaa | Maha M. Galal
Source: BMC Chemistry (article, 2025-01-16)
Field: Chemistry — Analytical Chemistry

Exploring the power of spectrophotometric technique in determination of oxytetracycline and lidocaine in their pharmaceutical dosage form as well as in the presence of toxic lidocaine impurity: univariate versus multivariate analysis Lidocaine poses challenges when it comes to direct spectrophotometric measurement due to the lack of sharp peak within its spectra in zero-order. This lack of a distinct peak makes it difficult to accurately quantify lidocaine using traditional direct spectrophotometric methods. In our study, different univariate and multivariate spectrophotometric techniques have been established and their validity has been assessed for the determination of the mixture of Lidocaine HCl (LD), Oxytetracycline HCl (OTC) together with LD carcinogenic impurity [2,6- dimethylaniline] DMA. LD was resolved from the other two components using ratio difference and derivative ratio methods. OTC was determined in zero- order at 360 nm and by using constant value and concentration value methods, while DMA was determined by using constant multiplication at 237 nm as well as by using constant value and concentration value methods after elimination of OTC by ratio subtraction technique. Moreover, Partial Least Squares and Principal Component Regression multivariate approaches were applied to quantify and evaluate the mixture. The developed methods underwent validation following International Council for Harmonization guidelines. The validation process demonstrated that all suggested methods are accurate and selective in their measurements. Additionally, statistical analysis was conducted to compare the developed and reported methods. Furthermore, one-way analysis of variance was performed to compare both proposed and reported spectrophotometric methods. Univariate ; Lidocaine ; Dosage form ; Medicine ; Multivariate analysis ; Multivariate statistics ; Univariate analysis ; Pharmacology ; Internal medicine ; Anesthesia ; Chromatography ; Chemistry ; Statistics ; Mathematics Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Antibiotics Pharmacokinetics and Efficacy