jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ana Lameiro | Chiara M. A. Gangemi | Aurora Mancuso | Paola Bonaccorsi | Maria Letizia Di Pietro | Silvia Gómez-Pastor | Fausto Puntoriero | Francisco Sanz‐Rodríguez | Anna Barattucci
Source: Molecules (article, 2025-05-24)
Field: Materials Science — Materials Chemistry

Push-Pull OPEs in Blue-Light Anticancer Photodynamic Therapy Photodynamic therapy (PDT) is a minimally invasive technique-used for the local eradication of neoplastic cells-that exploits the interaction of light, oxygen, and a photo-responsive drug called photosensitizer (PS) for the local generation of lethal ROS. Push-pull chromophores, that bear electron donor (D) and acceptor (A) groups linked through a π-electron bridge, are characterized by a non-homogeneous charge distribution in their excited state, with charge transfer from one extremity of the chain to the other one (Internal Charge Transfer-ICT). This phenomenon has a direct impact on the photophysical features of the push-pull compounds, as the bathochromic shift of the emission maxima and intersystem crossing (ISC) of the excited state are directly connected with the production of reactive oxygen species (ROS). In continuing our research regarding the synthesis and use of oligophenylene ethynylenes (OPEs) in PDT, two new push-pull glycosyl <b>OPE-NOF</b> and <b>OPE-ONF</b>-featuring electron-donor <i>N,N</i>-dimethylamino (<b>N</b>) and dimetoxyaryl (<b>O</b>) and acceptor tetrafluoroaryl (<b>F</b>) moieties on the OPE chain-have been efficiently prepared. The interchanged position of the D groups onto the conjugated skeleton was aimed to tune and optimize the push-pull effect, while the introduction of glucoside terminations was directed to give biocompatibility and bioaffinity to the chromophores. <b>OPE-NOF</b>, <b>OPE-ONF</b>, and the synthetic intermediates were fully characterized, and their photophysical properties were investigated by using UV-Vis absorption and emission spectroscopy. <b>OPE-NOF</b> showed a strong charge-transfer character and high PDT effect on HeLa cancer cells when irradiated with non-harmful blue light, causing massive cancer cell death. Photochemistry ; Chemistry ; Chromophore ; Excited state ; Bathochromic shift ; Photosensitizer ; Conjugated system ; Acceptor ; Electron acceptor ; Fluorescence ; Organic chemistry Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Fluorine in Organic Chemistry
Authors: D. 1 | D. Yao | X. ; https://orcid.org/0000-0002-9628-329X Li | L. Shi | C. H. Wang | J. Li | W. Kong | Y. Qin | M. Baumgarten
Source: MPG.PuRe (Max Planck Society) (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Oxidation-Triggered Formation of Diradical Cations from Paramagnetic Molecules and Their Spin Density Evolution Diradical ; Spin density ; Paramagnetism ; Molecule ; Density functional theory ; Spin (aerodynamics) Magnetism in coordination complexes ; Synthesis and Properties of Aromatic Compounds ; Nonlinear Dynamics and Pattern Formation
Authors: Carlos Hernández-Fuentes | A. Ramí­rez | Luis Sergio Cuevas-Cadena | María Luz Carrera-Jota | C. Falcony | José Ortíz-Landeros | A. Ramı́rez-López | Jaime Cárdenas
Source: Crystals (article, 2025-11-29)
Field: Materials Science — Materials Chemistry

Influence of the Monodentate Coordination of Biphenyl Carboxylic Acid Isomers on the Luminescent Properties of Mononuclear Europium Complexes This study presents the synthesis, crystal structure determination and luminescence properties of three novel mononuclear europium (III) complexes constructed from sodium benzoate and the three different isomers of biphenylcarboxylic acid (2-, 3-, and 4-). All complexes share a common structural core; consisting of a single europium (III) ion coordinated by three bidentate benzoate ligands and two monodentate biphenylcarboxylate ligands. The synthesis followed a two-step strategy: first, a benzoate-based precursor complex was prepared by displacing the chloride and water molecules from europium (III) chloride hexahydrate with sodium benzoate by chelating process. The remaining water ligands were substituted with each biphenylcarboxylic acid isomer yielding solvent-free luminescent complexes. The structural characterization involved thermogravimetric analysis (TGA) to confirm the complete elimination of water molecules. The crystal structures of the europium (III) complexes were solved from X-ray powder diffraction data using the EXPO2014 software; and were deposited in the Cambridge Crystallographic Data Centre (CCDC) under deposition numbers 2477668, 2477667 and 2476992. The photoluminescence properties, including excitation, emission, decay time, and color purity, were studied. The influence of each biphenylcarboxylate isomer on the symmetry of the europium coordination sphere was assessed by calculating the asymmetry ratio, R = (I5D0 → 7F2/I5D0 → 7F1), revealing clear differences in emission intensity and symmetry distortion, directly correlated to the ligand isomer used. These findings demonstrate the antenna effect and tunable luminescence enabled by ligand design, offering potential applications in optoelectronics, bio-imaging and others. Europium ; Denticity ; Ligand (biochemistry) ; Luminescence ; Photoluminescence ; Sodium benzoate ; Molecule Lanthanide and Transition Metal Complexes ; Metal-Organic Frameworks: Synthesis and Applications ; Organic Light-Emitting Diodes Research
Authors: Di Wang | Dan Yao | Xinyu Li | Lingli Shi | Chunyuan Wang | Jie Li | Weili Kong | Yongliang Qin | Martin Baumgarten
Source: Molecules (article, 2025-04-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Oxidation-Triggered Formation of Diradical Cations from Paramagnetic Molecules and Their Spin Density Evolution Controllable intramolecular spin-polarized flow refers to the manipulation of spin-polarized electron transport within molecules through externally applied stimuli, thereby modulating their intramolecular spin characteristics and magnetic properties. In this work, we designed and synthesized four paramagnetic molecules, PDTN-NN, PDTN-IN, PO-NN, and PO-IN, by introducing nitronyl nitroxide (NN) and iminonitroxide (IN) radicals into phenothiazine and phenoxazine frameworks. Remarkably, we successfully generated the corresponding radical-substituted radical cations (diradical cations) and controlled their spin density distributions (SDDs) through redox stimuli. UV-Vis absorption spectroscopy, cyclic voltammetry (CV), electron paramagnetic resonance (EPR), and density functional theory (DFT) were employed to confirm the formation of diradical cations during the redox processes. Furthermore, EPR spectroscopy and DFT calculations were also employed to provide clear evidence of intramolecular magnetic coupling in the diradical cations. Diradical ; Electron paramagnetic resonance ; Intramolecular force ; Chemistry ; Density functional theory ; Paramagnetism ; Photochemistry ; Molecule ; Nitroxide mediated radical polymerization ; Pulsed EPR ; Radical ; Computational chemistry ; Nuclear magnetic resonance ; Stereochemistry ; Organic chemistry ; Polymerization ; Atomic physics ; Condensed matter physics Magnetism in coordination complexes ; Photochemistry and Electron Transfer Studies ; Electron Spin Resonance Studies
Authors: Min Seon Kim | Yejin Ahn | Sung Woo Hong | Bong‐Gi Kim
Source: Research Square (preprint, 2025-07-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Doping-Induced Conductivity Enhancement in Mechanically Robust and Flexible SWCNT/Conjugated-Polymer Composites for High-Performance EMI Shielding EMI ; Electromagnetic shielding ; Materials science ; Composite material ; Conductivity ; Doping ; Electromagnetic interference ; Polymer ; Conjugated system ; Optoelectronics ; Electronic engineering ; Chemistry ; Engineering Electromagnetic wave absorption materials ; Dielectric materials and actuators ; Advancements in Battery Materials
Authors: Mahesh Mallugari | Venkateswarlu Banoji | Padma Sunitha Manjari | Koteshwar Rao Ravulapelly | Jagadeshwar Vannada
Source: Asian Journal of Chemistry (article, 2025-12-31)
Field: Chemistry — Organic Chemistry

Facile One Pot Synthesis of 4,5-Disubstituted 1,2,3-Thiadiazoles using Acid Halides via Diazo Intermediate Formation In this work, a competent straightforward one-pot synthesis of 4,5-disubstituted 1,2,3-thiadiazoles was carried out using acid halides. The reaction proceeds through the conversion of acid halides into diazo carbonyl compounds, which further involve in the nucleophilic addition with CS2 and alkylation on sulphur by alkyl halides results in substituted thiadiazoles. This process is highly regioselective and operationally simple for generating various substituted thiadiazole molecules. This protocol offers several advantages for accessing the medicinally significant thiadiazole moieties with promising yields under mild reaction conditions, furthermore it involves a simple purification and also the removal of toxic reagents. Diazo ; Halide ; One-pot synthesis ; Regioselectivity ; Alkylation ; Alkyl Cyclopropane Reaction Mechanisms ; Sulfur-Based Synthesis Techniques ; Click Chemistry and Applications
Authors: Liuxin Yang | Fengya Jing | Tao Liu | Xiaocong Zhao | Anbei Chen | Tianzhu Zhang
Source: Nano Research (article, 2025-09-29)
Field: Materials Science — Materials Chemistry

Antioxidant nanozyme-protected mesenchymal stem cells loaded on photo-crosslinked microsphere blocks for inflammatory deep tissue repair Mesenchymal stem cells (MSCs) exhibit significant therapeutic potential in deep tissue repair due to their exceptional paracrine functions and immunomodulatory abilities. However, fabricating microsphere-based hydrogels that can simultaneously enhance MSC viability and retention in inflammatory wound microenvironments remain challenging. Herein, the MSC-encapsulated microsphere blocks incorporated with MnO<sub>2</sub>@EGCG/Cu(II) (MEC) nanozymes are designed to relieve excessive oxidative stress and improve stem cell therapy in deep tissue repair. The MEC nanozymes exhibit enhanced biocompatibility, possess multiple enzymatic catalytic activities, and effectively protect MSCs from H<sub>2</sub>O<sub>2</sub>-induced oxidative damage. The GSM blocks, composed of methacryloyl gelatin and methacryloyl silk fibroin (GSM) microspheres, are further cross-linked using phenylboronic acid-modified methacryloyl gelatin (GelMA-PBA) and polyvinyl alcohol (PVA) (GP hydrogel) via dynamic covalent and permanent covalent bonds. The results of<em> in vivo</em> experiments reveal that the GP-GSM@MEC hydrogel not only adapts to irregular deep tissue wounds but also enhances the mechanical properties and tissue retention of GSM blocks through <em>in situ</em> photocrosslinking. Furthermore, GSM blocks significantly accelerated inflammatory deep tissue wound healing by alleviating excessive oxidative stress and tissue hypoxia, promoting tissue infiltration and vascularization. Therefore, this work provides an intelligent GSM block design strategy for MSC delivery, showing a promising alternative approach to improve the healing of inflammatory deep tissue defects. Self-healing hydrogels ; Mesenchymal stem cell ; Gelatin ; Oxidative stress ; Stem cell ; Tissue repair ; Wound healing ; Tissue engineering Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Evgeny V. Mymrikov | Christophe Wirth | Jonas Immanuel Heinicke | J. Goll | Béatrice Kern | C. Steck | A.K. Iaroslavtceva | T. Mühlethaler | Anna Köttgen | Carola Hunte
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-07-23)
Field: Materials Science — Materials Chemistry

Molecular determinants of selective and high-affinity binding of the scaffold protein PDZK1 to the transporter URAT1 ABSTRACT The renal solute carrier URAT1 (SLC22A12) is essential for urate homeostasis, with loss-of-function linked to renal hypouricemia, nephrolithiasis and lower gout risk. URAT1 function depends on binding the multi-PDZ domain scaffold protein PDZK1 (NHERF3), with a similar role suggested for the related NHERF1. The molecular basis of these interactions remains poorly understood. Using fluorescence anisotropy, we show that full-length human PDZK1 binds the C-terminal peptide of URAT1 with high affinity ( K D 170 nM), unlike NHERF1 ( K D &gt;70 µM). The PDZ1 domain of PDZK1 alone is sufficient for high-affinity binding ( K D 160 nM), while PDZ4 provides a secondary site ( K D 1.35 µM), with both interactions characterized by rapid kinetics. Gel filtration shows that PDZK1 can bind two URAT1 peptides. X-ray structures of individual PDZ domains from PDZK1 and NHERF1 complexed with the URAT1 peptide reveal the molecular determinants for PDZK1’s higher affinity and selectivity. Murine Pdzk1 and Nherf1 bind Urat1 with high affinity indicating species-specific interactions. These data provide insights into URAT1 regulation by PDZ scaffold proteins with relevance for understanding urate homeostasis regulation and related disorders. Scaffold ; Scaffold protein ; Transporter ; Chemistry ; Cell biology ; Computational biology ; Biochemistry ; Biology ; Computer science ; Gene ; Signal transduction ; Programming language Enzyme Structure and Function ; Biochemical and Molecular Research ; Heat shock proteins research
Authors: Parisa Jafari | Abolghasem Jouyban
Source: Pharmaceutical Sciences (article, 2025-01-30)
Field: Chemistry — Spectroscopy

<b>Prediction of Drugs Solubility in Mono-Solvent Systems at Different Temperatures Using a Single Determination </b> Background: Solubility of drug/drug-like molecules plays a major role in pharmaceutical sciences for obtaining suitable solvent system for the desired pharmacological response. Experimental measurement is time-consuming and costly, therefore, developing a computational procedure to predict the solubility of drugs in different mono-solvents and temperatures is necessary. No accurate ab initio prediction method is available so far, and as an alternative, one may use empirical/semi-empirical models trained by using a single experimental data point. Methods: To achieve this goal, the available solubility data sets were collected from the recently published articles and selected a single data point of each dataset at 298.15 K to train two models adopted from the Hildebrand solubility approach which proposed previously by our research group. After obtaining two models’ parameters, the rest of solubility data points in datasets were predicted. The accuracy of models was evaluated by computing the mean percentage deviation (MPD) of the predicted data. Results: The low value of overall MPDs (≤ 19.5%) obtained revealed that the models could be employed as a practical strategy for the prediction of drugs solubility in mono-solvents at different temperatures with an acceptable prediction error. Conclusion: The proposed computational method could be successfully applied in the pharmaceutical industry where solubilization of drugs is highly in demand. Solubility ; Solvent ; Chemistry ; Drug ; Pharmacology ; Medicine ; Organic chemistry Analytical Chemistry and Chromatography ; Crystallization and Solubility Studies ; Computational Drug Discovery Methods
Authors: T Srikrishna | M. Gobinath | S. Nivedhitha | Dhana Lakshmi K | A Harshitha | M Bhargavi | R. R. M. Paterson | C Chathana
Source: International Journal of Zoological Investigations (article, 2025-01-01)
Field: Materials Science — Biomaterials

Innovative Approaches in Liposomal Drug Delivery Systems: A Comprehensive Review of Novel Strategies and Advancements Liposomal drug delivery systems (LDDS) offer significant potential for enhancing therapeutic efficacy by improving drug solubility, bioavailability, and targeting.However, their clinical translation requires overcoming challenges related to stability, encapsulation efficiency, and controlled release.This review focuses on recent advancements in LDDS formulation and optimization.Emerging preparation techniques, including dual asymmetric centrifugation (DAC), freeze-drying, microfluidic methods, and supercritical fluid processing, are discussed.DAC enables the production of highly uniform liposomes with high encapsulation efficiency, while freeze-drying improves long-term stability.Microfluidic techniques offer precise control over liposome size and uniformity, suitable for large-scale production.Supercritical fluid processing allows for the production of small, homogeneous liposomes with efficient encapsulation of hydrophobic drugs.Strategies for enhancing liposome stability, such as surface modification, incorporation of stabilizing agents, and optimized formulations, are also explored.The review highlights the potential of next-generation technologies, including stimuli-responsive liposomes and targeted delivery systems, to further improve the therapeutic outcomes of LDDS.This review provides a comprehensive overview of innovative approaches for improving LDDS formulation and optimization, paving the way for their successful clinical translation. Drug delivery ; Drug ; Targeted drug delivery ; Liposome ; Delivery system Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Inhalation and Respiratory Drug Delivery
Authors: Wenjie Li | Shuping Lai | Jingxian Chen | Ziang Chen | Yanying Zhou | Rongfang Wei | Yan Chen
Source: Journal of Cancer (article, 2025-06-23)
Field: Materials Science — Biomaterials

Periplocin Targets HDAC10 to Inhibit NF-κB Signaling and Induce Apoptosis in Myeloid Leukemia Cells <b>Background</b>: Periplocin, a bioactive compound extracted from <i>Cortex periplocae</i>, has long been employed in traditional medicine for its diverse therapeutic effects, particularly in alleviating inflammation and inhibiting cancer progression. However, despite its potential benefits, the underlying molecular mechanisms of periplocin, especially in the context of leukemia treatment, remain poorly elucidated, warranting further investigation to uncover its precise role and therapeutic targets. <b>Methods</b>: A comprehensive approach combining network pharmacology and transcriptomic analysis was utilized to identify HDAC10 as a critical downstream target of periplocin. Molecular docking and dynamic simulation studies were performed to elucidate the interaction between periplocin and HDAC10 at the molecular level. Additionally, functional assays, including apoptosis induction, cell cycle regulation, and pathway inhibition experiments, were conducted to validate the mechanistic role of HDAC10 and its relevance to periplocin's anti-leukemic effects. <b>Results</b>: Periplocin was identified as an effective inhibitor of HDAC10, binding specifically to its hydrophobic active pocket and suppressing its enzymatic activity. This inhibition disrupted downstream signaling, particularly the NF-κB pathway, leading to significant apoptosis and cell cycle arrest in leukemia cells. These results therapy, offering insights into its mechanism of action through HDAC10 targeting. <b>Conclusion</b>: In conclusion, periplocin, as a novel natural compound, exhibits significant anti-leukemia activity, highlighting its potential as a promising therapeutic candidate for leukemia treatment. The findings contribute to the growing interest in natural compounds as innovative solutions for addressing unmet clinical needs in hematological malignancies. Myeloid leukemia ; Cancer research ; Apoptosis ; NF-κB ; Myeloid cells ; Leukemia ; Medicine ; Chemistry ; Myeloid ; Immunology ; Biochemistry Phytochemistry and Bioactive Compounds ; Synthesis and biological activity ; Histone Deacetylase Inhibitors Research
Authors: Charutha Kalarikkal | S. K. Bhattacharjee | Koyeli Mapa | Chinna Ayya Swamy P
Source: Sensors & Diagnostics (article, 2025-12-03)
Field: Materials Science — Materials Chemistry

π-Spacer modulation unlocking tunable photophysics and organelle-specificity in 2,6 disubstituted BODIPY-cyanostilbene fluorophores This work presents the rational design, synthesis, and comprehensive photophysical and biological evaluation of 2,6-π-extended BODIPY fluorophores featuring phenyl and thiophene linkers. BODIPY ; Thiophene ; Modulation (music) ; Work (physics) ; Fluorescence Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Organic Electronics and Photovoltaics
Authors: Qihao Bian | H.S. Chen | Ruifang Dong | Yajun Weng | Wenzhai Cao | Junying Chen
Source: Advanced Materials Interfaces (article, 2025-11-10)
Field: Materials Science — Biomaterials

Multidimensional Evolution of Surface Endothelialization Design Strategies: A Materials Biology Perspective Abstract Surface design aimed at regulating the behavior of endothelial cells is currently a key research direction in cardiovascular interventional/implantable materials. This review focuses on three primary regulatory strategies in material biology: direct regulation, protein‐mediated regulation, and biological factor regulation. These strategies aim to promote the recovery of endothelial cell function by optimizing the interaction between materials and blood, cells, and tissues. Furthermore, these surfaces also exhibit diverse effects in vivo on different types of cells. It is precisely due to the complex factors and diverse effects in the pathological environment that these macro‐to‐micro regulation strategies exhibit opposing states on the material‐tissue efficacy interface. Therefore, this series of design ideas still faces challenges in practical applications, including time‐sequential functional changes after implantation, how to maintain protein activity in complex pathological environments, and how to accurately control the release of biological factors. The study concludes by emphasizing that the endothelialization surface modification of stent materials is moving towards multidimensionality, including exploring the synergistic effects of these strategies and how to achieve optimal therapeutic outcomes under various pathological conditions, in order to develop more effective and safer vascular stent materials and provide new solutions for the treatment of cardiovascular diseases. Perspective (graphical) ; Function (biology) ; Cell function ; SAFER ; Stent ; Surface (topology) ; In vivo ; Key (lock) Electrospun Nanofibers in Biomedical Applications ; Polymer Surface Interaction Studies ; 3D Printing in Biomedical Research
Authors: Baodui Wang | Zhi‐Wen Zhao | Ying Dang | Shihao Sun | Xinyue Li | Xue Zhang | Wenting Guo
Source: Research Square (preprint, 2025-11-25)
Field: Chemistry — Spectroscopy

Dual-Channel NIR-II/Red Probe for Simultaneously Visualizing Mitochondrial Viscosity and NAD(P)H Dynamics Reveals Cuproptosis Mechanisms Mitochondrion ; Downregulation and upregulation ; Viscosity ; In vivo ; Dynamics (music) ; Cell Molecular Sensors and Ion Detection ; Nanoplatforms for cancer theranostics ; Metal complexes synthesis and properties