jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shi Ru | Tengteng Wang | Congcong Zhao | Song Wang | Ping He | Yixiang Song | Yongge Wei | Dejin Zang
Source: Nano Research (article, 2025-10-22)
Field: Materials Science — Materials Chemistry

Polyoxometalate-based donor–acceptor-type photocatalytic-active cluster: Exploring structure–activity relationships in oxidation of alkylbenzene C(sp <sup>3</sup> )–H bond via ligand design The selective oxidation of inert C(sp³)-H bonds in alkylbenzene remains a critical challenge in synthetic chemistry, necessitating advanced catalytic systems for sustainable C-H functionalization. Herein, we present a quinolinium-functionalized Anderson-type polyoxometalate (TBA-6MQ-Al) that achieves 64.24% toluene conversion and 57.32% benzoic acid yield under mild visible light (40 W 420−430 nm blue LED), outperforming conventional POM-based photocatalysts. Systematic investigations reveal that methyl substitution on the quinolinium ligand enhances intersystem crossing efficiency, promoting triplet-state formation for efficient O₂ activation. Radical quenching and EPR spectroscopy confirm superoxide/hydroxyl radicals and photogenerated electrons as key reactive species, while DFT calculations elucidate the electronic structure-activity relationship. This work establishes a molecular engineering paradigm for optimizing POM redox properties, advancing sustainable C-H oxidation strategies with potential applications in green catalysis. Radical ; Toluene ; Benzoic acid ; Quenching (fluorescence) ; Intersystem crossing ; Ligand (biochemistry) ; Catalysis ; Electron paramagnetic resonance Polyoxometalates: Synthesis and Applications ; Chemical Synthesis and Reactions ; Oxidative Organic Chemistry Reactions
Authors: Ana Blanco | Gustavo Lou | Alba Pensado‐López | Aldo Ummarino | Fernando Torres | José Crecente‐Campo | Marı́a José Alonso
Source: Drug Delivery and Translational Research (article, 2025-08-25)
Field: Materials Science — Surfaces, Coatings and Films

Controlled co-delivery of anti-inflammatory drugs from bilayer polymer films coating a meniscus implant Knee osteoarthritis (OA), a degenerative joint disease, is increasingly prevalent worldwide and often results from a meniscal deterioration that leads to meniscus removal. Replacing the damaged meniscus with a non-biodegradable prosthesis offers an innovative solution to prevent OA progression, particularly in older patients. However, the long-term use of anti-inflammatory drugs for pain relief and prosthesis integration can cause severe off-target side effects. The objective of this work was to design and develop drug-loaded bilayer polymer films to be used as coatings for a meniscus polycarbonate urethane (PCU). The developed bilayer polymer films enabled a sustained release of two anti-inflammatory drugs - dexamethasone (DEX) and celecoxib (CLX) - with distinct release kinetics (1-4 weeks for DEX and 6-9 months for CLX). This release profile was defined to modulate post-surgical and chronic inflammation within the knee joint, respectively. Two bilayer prototypes showed consistent biodegradation, drug release, drug loading, and reproducibility. Furthermore, the systems were sterile, biocompatible, and maintained the anti-inflammatory efficacy of the released drugs, effectively reducing pro-inflammatory cytokine secretion from human primary macrophages. Meniscus ; Bilayer ; Drug delivery ; Osteoarthritis ; Celecoxib ; Implant ; Drug ; Viscosupplementation ; Medicine ; Coating ; Controlled release ; Biomedical engineering ; Pharmacology ; Materials science ; Surgery ; Chemistry ; Nanotechnology ; Pathology ; Biochemistry Polymer Surface Interaction Studies ; Knee injuries and reconstruction techniques ; Total Knee Arthroplasty Outcomes
Authors: Mohamad Azmeer Hissam | Zainab Ngaini | Stephenie Ivy Patrick Mesebasio | Dinie Adilah Jefree Shahren
Source: Discover Applied Sciences (article, 2025-06-17)
Field: Chemistry — Organic Chemistry

Synthesis, antibacterial, antioxidant, molecular docking and ADMET properties of halogenated vanillin azo-chalcone Abstract The emergence of multidrug-resistant superbugs poses a significant global health threat, emphasising the urgent need for innovative antimicrobial agents. Simultaneously, oxidative stress-induced cellular damage highlights the growing demand for effective antioxidants to mitigate harmful effects. Many bactericidal antibiotics exert their effects by inducing oxidative stress, which can contribute to bacterial resistance through enhanced antioxidant defences. This study addresses these interconnected challenges by utilizing natural products such as vanillin as cost-effective and versatile precursors. Herein, a series of vanillin azo precursors (1a–h) were synthesised via a diazo coupling reaction and subsequently modified through Claisen-Schmidt condensation, yielding chalcone-bearing derivatives (2a–h) with 52–79%. These derivatives (2a–h) (8.13—10.30 mm) exhibited enhanced antibacterial activity against both E. coli and S. aureus compared to 1a–h (7.13—8.10 mm) via the Kirby-Bauer disc diffusion method. Additionally, compound 2a–h demonstrated improved antioxidant properties via DPPH assay with IC 50 values spanning 13.00 to 175.00 µg/mL, particularly upon incorporating the chalcone moiety compared to 1a–h (&gt; 200.00 µg/mL). Among all synthesised compounds, 2d exhibited excellent antibacterial (9.97—10.07 mm) and antioxidant (IC 50 : 12.57 ± 0.12 µg/mL, IC 25 : 4.17 ± 0.24 µg/mL) properties, comparable to standard ampicillin (10.23–12.23 mm) and ascorbic acid (IC 50 : 13.50 ± 0.08 µg/mL, IC 25 : 5.17 ± 0.24 µg/mL), respectively. Docking studies were performed using AutodockTools and AutoDock Vina for compound 2d, revealing a binding affinity of − 6.50 kcal/mol comparable with standard norfloxacin (− 6.60 kcal/mol). These findings highlight vanillin’s promising potential as an antibacterial and antioxidant agent, supported by good ADMET properties. This study provides a valuable contribution to the ongoing search for effective strategies to combat antibiotic resistance and mitigate oxidative stress-related challenges. Graphical abstract Chalcone ; Vanillin ; Chemistry ; Antibacterial activity ; Antioxidant ; Docking (animal) ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Biology ; Bacteria ; Medicine Synthesis and biological activity ; Computational Drug Discovery Methods ; Free Radicals and Antioxidants
Authors: Yanli Xü | Fuyuan Xu | Yong Liu | Guangbin Zhu | Ying Chen | Ning Duan
Source: BMC Chemistry (article, 2025-01-18)
Field: Chemistry — Analytical Chemistry

The clean analysis process of Mn2+ for industries: a comparative study on direct determination of high-concentration Mn2+ in solution using spectrophotometry Mn<sup>2+</sup> is an essential cation extensively utilized in various industrial processes, including electrolytic manganese production, manganese dioxide manufacturing, and zinc processing. It also poses significant environmental challenges as a primary pollutant in Mn-containing wastewater and hazardous materials. Effective monitoring and control of Mn<sup>2+</sup> in these processes are vital for improving resource conversion efficiency and minimizing pollutant production. However, the direct determination of high concentrations of Mn<sup>2+</sup> remains challenging due to rapid reactions, which impede improvements in cleaner industrial production. Traditional detection method like potassium periodate spectrophotometry (PPS) method is limited to low concentrations and involve complex processes that contribute to secondary pollution. In this study, we evaluated the performance of four alternative methods-External Standard Calibration (EC), Area Under the Curve (AUC), Standard Addition (SA), and Multi-Energy Calibration (MEC)-for determining high-concentration Mn²⁺. The study found that the weak absorption characteristic of aqueous Mn²⁺ due to spin-forbidden transitions is advantageous for direct determination at high concentrations in its original valence state. By optimizing the optical path and wavelength, concentrations up to 50 g/L were detected, surpassing the PPS upper limit by 5000 times. Among the methods, EC demonstrated superior accuracy and precision, with a performance rate of 98.07% and a relative standard deviation of less than 1%. The EC method's minimal time consumption and cost-effectiveness make it suitable for automation and integration into industrial systems for continuous, real-time monitoring. This research offers valuable insights into high-concentration Mn<sup>2+</sup> determination using spectrophotometry, highlighting the EC method's potential for real-time monitoring and its adaptability for large-scale industrial operations. The findings provide a substantial reference for the direct detection of other industrial components, promoting more efficient and environmentally friendly industrial practice. Spectrophotometry ; Chemistry ; Process (computing) ; Infrared Spectrophotometry ; Chromatography ; Computer science Analytical chemistry methods development ; Water Quality Monitoring and Analysis ; Electrochemical Analysis and Applications
Authors: Haiguang Zhu | Ziping Wang | Qiaofeng Yao | Ping Zhang | Jianping Xie | Xun Yuan
Source: Advanced Functional Materials (article, 2025-07-16)
Field: Materials Science — Materials Chemistry

Metal Nanoclusters for Cancer Imaging and Treatment Abstract Cancer poses a significant global health challenge, necessitating precise diagnosis and effective therapeutic strategies to improve survival outcomes. Metal nanoclusters (NCs) have emerged as promising candidates for cancer imaging and treatment, attributed to their remarkable cancer‐targeting capabilities, high imaging signal‐to‐noise ratio, potent anti‐cancer activity, efficient in vivo clearance, and superior biocompatibility. In this review, a comprehensive overview of the design and applications of metal NCs for cancer imaging and treatment, focusing on their core–shell designability at the atomic and molecular levels is provided. The unique advantages of metal NCs for cancer imaging and treatment are emphasized, encompassing aspects such as clinical translation, pharmacokinetics, targeted delivery, and biocompatibility. The applications of these metal NCs in cancer imaging, treatment, and imaging‐guided treatment is summarized, focusing on how their core–shell designs and physicochemical properties influence therapeutic efficacy. Finally, a perspective on the impending challenges and promising avenues for the advancement of metal NCs in the realm of cancer imaging and treatment are offered. Cancer imaging ; Nanoclusters ; Materials science ; Biocompatibility ; Nanotechnology ; Cancer treatment ; Cancer ; Molecular imaging ; Cancer therapy ; Medical imaging ; Biomedical engineering ; Medical physics ; Medicine ; In vivo ; Radiology ; Internal medicine Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Dan Munteanu | Gabriel Murariu | Mariana Lupoae | Lucian Dincă | D. Chira | A. Popa
Source: Forests (article, 2025-11-25)
Field: Chemistry — Organic Chemistry

Global Perspectives on the Medicinal Potential of Pines (Pinus spp.) Pines are edifying woody species for forest habitats, having crucial importance for ecosystems in both cold (boreal or mountainous) and warm (Mediterranean and tropical) areas. Pine trees include about 120 species, many of which have had an important ornamental role. Despite their ecological importance, many pine forests are threatened by increasing deforestation and habitat degradation, leading to progressive declines in species distribution and genetic diversity worldwide. Humans have used pine wood since the Stone Age, gradually discovering their outstanding medical properties. This review synthesizes global knowledge on the medicinal potential of pines. Using a comprehensive literature survey of major international scientific databases, we evaluated documented traditional and modern medical applications across all regions where pines naturally occur. The vast majority (86) of pine species were described as having medicinal properties, and the uses of the main pine species in representative regions of all continents supporting forest vegetation were examined. Various organs or secretions (needles, branches, bark, buds, cones, seeds, pollen, roots, wood, sap, resin, pitch, etc.) have been used to prevent or treat numerous diseases or to strengthen the organism. Their reported therapeutic activities include antioxidant, antimutagenic, antitumor, antimicrobial, skin-protective, antinociceptive, anti-inflammatory, neuroprotective, antiallergenic, laxative, circulatory-enhancing, antihypertensive, anti-atherosclerotic, anti-aging, and antithrombotic effects. Given the remarkable phytochemical diversity and broad pharmacological value of these species, the conservation of pine genetic resources and natural habitats is urgent. Protecting these species is essential not only for maintaining ecosystem resilience but also for preserving their substantial pharmaceutical and industrial potential. Threatened species ; Biodiversity ; Habitat ; Deforestation (computer science) ; Disturbance (geology) ; Ecosystem ; Forest ecology ; Endangered species ; Vegetation (pathology) Wood and Agarwood Research ; Biological Stains and Phytochemicals ; Wood Treatment and Properties
Authors: Jianying Tong | Li‐Jing Min | Na-Bo Sun | Hong‐Ke Wu | Shujing Yu | Qiang Bian | Xing‐Hai Liu
Source: Chemical and Biological Technologies in Agriculture (article, 2025-09-26)
Field: Chemistry — Organic Chemistry

Facile synthesis of novel quinolin-8-amine derivatives: crystallographic study, in silico and antifungal investigation Quinoline, an important nitrogen-containing heterocycle, is frequently found in both natural and synthetic compounds. Numerous quinoline derivatives have been developed as commercial pharmaceuticals and pesticides. Due to quinoline derivatives having exhibited various bioactivities, this research aims to investigate novel quinolin-8-amine derivatives as potential antifungal agents. Elucidating the structure–activity relationships (SAR) provides insights to facilitate the discovery of new agrochemicals. A series of quinolin-8-amine derivatives were designed, synthesized, and structurally characterized by nuclear magnetic resonance (NMR) spectroscopy and high-resolution mass spectroscopy (HRMS). Single-crystal X-ray diffraction analysis confirmed the molecular architecture of compound 3n (4-chloro-N-(4-fluorophenyl)-2,3-dimethylquinolin-8-amine). Biological evaluation revealed several synthesized derivatives exhibited fungicidal activity against ten phytopathogenic fungi. Structural analysis of compound 3n revealed two distinct intermolecular hydrogen-bonding motifs: N–H···Cl and C–H···Cl interactions. Hirshfeld surface analysis identified H···H (37.0%) and C···H (12.2%) contacts as the major intermolecular interactions, while energy framework calculations revealed their respective contributions to crystal packing stability. Computational investigations including energy framework analysis, and density functional theory (DFT) calculations consistently emphasized the critical role of the quinoline scaffold in the antifungal activity. This study provides an improved understanding of the SAR of quinoline-based fungicides, which is valuable for synthesizing novel quinoline derivatives and discovering more potent quinoline-based fungicides. Quinoline ; In silico ; Intermolecular force ; Antifungal ; Nuclear magnetic resonance spectroscopy ; Density functional theory ; Antifungal drug ; Molecule Synthesis and biological activity ; Bioactive Compounds and Antitumor Agents ; Inorganic and Organometallic Chemistry
Authors: Young-Han Son | Dong-Hee Shin | Deok-Joong Lee | Tae-Eui Kam
Source:  (article, 2025-01-19)
Field: Materials Science — Materials Chemistry

Molecular Optimization with Mamba-Based GFlowNet Molecular discovery involves the identification and design of novel chemical compounds with desired properties. Recently, this field has gained significant attention across various scientific domains for its potential to drive advancements in drug development and materials science. We propose an improved Generative Flow Network (GFlowNet) architecture for molecular optimization by replacing the traditional Gated Recurrent Unit (GRU) encoder with Mamba, which employs State Space Models (SSMs) to capture long-term dependencies more effectively. Experiments on single and multi-objective molecular optimization tasks demonstrate that our Mamba-based GFlowNet achieves superior sample efficiency and higher performance compared to existing methods, effectively generating high-quality molecular candidates within a limited number of trials. Computer science Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Liang Gao | Siqin Song | Jiaping Lin | Yisheng Xu | Liquan Wang | Lei Du
Source: Advanced Materials (article, 2025-11-20)
Field: Materials Science — Materials Chemistry

AI‐Assisted Design of Advanced Polymeric Materials: Challenges and Solutions Leveraging the artificial intelligence (AI) paradigm for the innovation of advanced polymeric materials is emerging as an exciting frontier in the cross-disciplinary material community. The big data analysis and prediction capabilities of AI accelerate the discovery and development of polymers with tailored properties. The concept of AI-assisted polymer design involves a paradigm shift from traditional trial-and-error experimentation to a more efficient, data-driven methodology. To date, various AI algorithms have been developed for the structural design and composition optimization of advanced polymeric materials. It mainly involves three steps, including material information digitization and database construction, establishment of AI prediction models, and AI-based design and optimization. However, the intrinsic data characteristics and intricate relationships between multiscale structure and polymer property pose tough data and modeling challenges. Advanced approaches are proposed to address these challenges, such as digitalizing polymer multiscale structures, implementing multitask and multimodal learning methods, and inverse design and automatic optimization. This review aims to provide an insightful overview of the current state of AI-assisted polymer design, highlighting the polymer characteristics and corresponding challenges, achievable strategies, and development direction. Digitization ; Big data ; Polymer ; Property (philosophy) ; Smart polymer ; Materials informatics ; Functional polymers Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; Advanced Polymer Synthesis and Characterization
Authors: Yurong Sun | Y. Lin | Hai‐Jian Sun | Junfa Yang | Hui Cheng | Jiabao Yi | Wenqiang Li | Gen Lu | Cheng Zhao | Yuge Jiang | Xinyu Zhao | Qinglin Li | Meng Wang | Shuo Chen | Fei Pan | Yu Cao
Source: Chemical Engineering Journal (article, 2025-04-29)
Field: Materials Science — Polymers and Plastics

Computational design and efficacy assessment of Bufalin-Dendrimer nanoformulation for enhanced cancer therapy Bufalin ; Dendrimer ; Cancer therapy ; Cancer ; Chemistry ; Medicine ; Internal medicine ; Organic chemistry ; Biochemistry Dendrimers and Hyperbranched Polymers ; RNA Interference and Gene Delivery ; Computational Drug Discovery Methods
Authors: Songhan Liu | Chia‐Ho Hua | Xianan Li | Pengcheng Yuan | Bengang Xing
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

A powerful bioorthogonal toolbox boosting the development of immune theranostics Bioorthogonal chemistry encompasses a series of rapid and selective reactions that proceed under physiological conditions without interfering with essential biological functions. Over the past few decades, benefiting from its simplicity and efficiency, bioorthogonal chemistry has provided non-chemists with a powerful toolbox to advance chemical biology research and develop innovative biomedical strategies, leading to significant breakthroughs in disease treatment. With a growing understanding of pathological biology and immunology, immune theranostics has emerged as a next-generation strategy for precise disease diagnosis and treatment, as exemplified by the clinical success of CAR-T cell therapy. Indeed, prevalent advances have demonstrated that bioorthogonal chemistry significantly facilitates the construction of immune theranostic platforms. Recognizing its growing importance, this review provides an overview of the ideal bioorthogonal reactions suitable for biomedical applications. Additionally, we systematically summarize promising bioorthogonal-enabled applications for the <i>ex vivo</i> construction of immunotherapeutic agents (<i>e.g.</i> antibody-drug conjugates, vaccines, engineered cells, <i>etc.</i>). Furthermore, we also highlight recent developments in <i>in vivo</i> immunomodulation and precision diagnostics <i>via</i> bioorthogonal chemistry. Finally, we discuss the existing challenges and limitations associated with bioorthogonally driven immune theranostics, aiming to inspire future research toward enhancing its practical performance and clinical translation. Bioorthogonal chemistry ; Toolbox ; Synthetic biology ; Immune reaction ; Biocompatible material Click Chemistry and Applications ; Fluorine in Organic Chemistry ; CAR-T cell therapy research
Authors: Xiaorui Chen | Changtong Zhu | Long Ji | Chang-Mei Liu | Yan Zhang | Yijian Rao | Zhenbo Yuan
Source: Catalysts (article, 2025-07-10)
Field: Chemistry — Organic Chemistry

Recent Advances in Biocatalytic Dearomative Spirocyclization Reactions Spirocyclic architectures, which feature two rings sharing a single atom, are common in natural products and exhibit beneficial biological and material properties. Due to the significance of these architectures, biocatalytic dearomative spirocyclization has recently emerged as a powerful approach for constructing three-dimensional spirocyclic frameworks under mild, sustainable conditions and with exquisite stereocontrol. This review surveys the latest advances in biocatalyzed spirocyclization of all-carbon arenes (phenols and benzenes), aza-aromatics (indoles and pyrroles), and oxa-aromatics (furans). We highlight cytochrome P450s, flavin-dependent monooxygenases, multicopper oxidases, and novel metalloenzyme platforms that effect regio- and stereoselective oxidative coupling, epoxidation/semi-pinacol rearrangement, and radical-mediated cyclization to produce diverse spirocycles. Mechanistic insights gleaned from structural, computational, and isotope-labeling studies are discussed where necessary to help the readers further understand the reported reactions. Collectively, these examples demonstrate the transformative potential of biocatalysis to streamline access to spirocyclic scaffolds that are challenging to prepare through traditional methods, underscoring biocatalysis as a transformative tool for synthesizing pharmaceutically relevant spiroscaffolds while adhering to green chemistry paradigms to ultimately contribute to a cleaner and more sustainable future. Computer science ; Biochemical engineering ; Engineering Synthesis and Characterization of Pyrroles ; Asymmetric Synthesis and Catalysis ; Catalytic Alkyne Reactions