jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Raju Potnuru | Gopi Mamidi | Tirumala Santhoshkumar Saripalli | Mary Shamya Arokiarajan | John Christopher | Anirban Mandal | J. F. Mohammad
Source: Discover Nano (article, 2025-10-27)
Field: Chemistry — Inorganic Chemistry

Sustainable fabrication of TIF@ZIF-8 nanocomposites: characterization, antioxidant potential, and bioactive applications The exploration of advanced delivery systems for natural antioxidants is crucial for enhancing their bioavailability and therapeutic efficacy. Metal-organic frameworks, particularly zeolitic imidazolate frameworks (ZIFs), offer promising solutions due to their tunable pore structures, robust chemical stability, and customizable surface functionalities, making them ideal candidates for drug delivery and the encapsulation of bioactive compounds. This study aimed to encapsulate Tamarindus indica L. (TIF) flower extract into ZIF-8 using a Nano-precipitation method to develop the TIF@ZIF-8 nanocomposite with enhanced antioxidant and antimicrobial properties. The TIF@ZIF-8 nanocomposite was synthesized via Nano-precipitation. Antioxidant activity was evaluated using DPPH radical scavenging and lipid peroxidation inhibition assays. The phytochemical composition, physicochemical properties were performed following standard protocols. A qualitative fingerprint of TIF was analyzed using high-performance thin layer chromatography. The key phytoconstituents were identified using gas chromatography-mass spectrometry (GC-MS). Structural and morphological characterizations of the nanocomposite were performed using powder X-ray diffraction, scanning electron microscopy, transmission electron microscopy, and thermal gravimetric analysis. The TIF@ZIF-8 nanocomposite demonstrated significant antioxidant activity with a DPPH scavenging rate of 72.54% and lipid peroxidation inhibition of 69.14%, outperforming Vitamin C and BHT. The IC50 values for DPPH and lipid peroxidation inhibition were 64.14 µg/mL and 57.74 µg/mL, respectively. GC-MS identified key bioactive compounds, including Isobutylene epoxide and Ethyl leucinate. This study demonstrates the potential of ZIF-8 as a carrier for bioactive plant compounds. The TIF@ZIF-8 nanocomposite shows promising antioxidant property, with potential applications in targeted drug delivery, therapeutic formulations, and antioxidant therapies, contributing to advanced nanomaterial design for health and wellness. Antioxidant ; DPPH ; Lipid peroxidation ; Nanocomposite ; Drug delivery ; Nanomedicine ; ABTS Metal-Organic Frameworks: Synthesis and Applications ; Polyoxometalates: Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Noorullah Baig | Suchetha Shetty | Anuvasita Parikh | Ajay K. Sah | Bassam Alameddine
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Aggregation-induced enhanced emission (AIEE), pH sensing and selective detection of sulfuric acid of novel imidazole-based surrogates made <i>via</i> microwave-assisted synthesis A novel series of imidazole derivatives (4a-d) was synthesized <i>via</i> a microwave-assisted synthesis and whose structures were elucidated using <sup>1</sup>H and <sup>13</sup>C NMR, ESI-HRMS, and FT-IR spectroscopy. Photophysical characterization revealed absorption peaks around 305 nm and 327-365 nm, with strong photoluminescence (PL) emission maxima ranging between 435 and 453 nm. Aggregation-induced enhanced emission (AIEE) behavior was observed in THF/H<sub>2</sub>O mixtures, where 4a-c showed maximal fluorescence at certain solvent ratios, indicating aggregate formation. 4d disclosed a wavelength shift from 408 to 460 nm along with an enhanced emission, which is attributed to restricted intramolecular rotation (RIR), as confirmed by viscosity studies. Fluorescence lifetime and dynamic light scattering (DLS) measurements further supported the aggregation process, with particle sizes between 100 nm and 720 nm. Density functional theory (DFT) calculations validated electronic conjugation, showing HOMO-LUMO bandgaps (Δ<i>E</i>) of approximately 2.01-2.23 eV for 4a-d. Compound 4a exhibited the largest HOMO-LUMO energy gap of 2.23 eV, indicating greater electronic stability and enhanced emission efficiency upon aggregation. In contrast, compound 4d, with the smallest energy gap of 2.01 eV, suggests higher reactivity and better sensitivity to aggregation phenomena. This characteristic renders 4d particularly advantageous for sensing applications where rapid responsiveness to environmental variations is critical. pH sensing studies demonstrated the stability of 4a-d over a broad pH range, with 4d showing a 47 nm red shift in highly acidic conditions besides a selectivity for sulfuric acid detection. Investigation of sulfuric acid detection limit was studied, revealing a capacity for 4a-d to detect an acidic concentration as low as 16.5 μM. Stability and practical applicability of 4d compound as a sensor are further confirmed through reversibility and repeatability tests which reveal the possibility to regenerate the imidazole derivative even after several uses. Sulfuric acid ; Imidazole ; Aggregation-induced emission ; Luminescence ; Chemistry ; Microwave ; Photochemistry ; Combinatorial chemistry ; Inorganic chemistry ; Organic chemistry ; Materials science ; Optoelectronics ; Fluorescence Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Carbon and Quantum Dots Applications
Authors: Franck Le Vaillant | Luidgi Gromat | Clémentine Pescheteau | Nicolas Ducrot | Aurélien Demilly | Jean‐Christophe Meillon | Nicolas Do Huu | Quentin Perron
Source: Chemical Science (article, 2025-11-28)
Field: Materials Science — Materials Chemistry

Thinking outside the library: cluster synthesis of diverse molecules on a single robotic platform The development of a general autonomous platform for organic synthesis that enables faster, flexible and efficient delivery of target molecules is an attractive strategy for many fields such as drug discovery and materials science. Traditionally, automated parallel synthesis relies on the synthesis of libraries of various sizes, sharing the same transformations and name reactions with defined reaction conditions. Herein, we report on the development of our platform and a paradigm shift in high throughput robotic synthesis: from mono-reaction type libraries to multi-reaction type clusters. This fundamentally distinct approach differs from the current strategies by clustering reactions based on their reaction conditions, defined as ranges of acceptable temperature and reaction time by expert chemists. As a result, many different reactions can be merged into a cluster. An algorithm has been developed to help chemists organize the workload into the minimum number of clusters, taking into account the physical and chemical constraints of the platform. We applied this strategy to efficiently organize the synthesis of 135 molecules, using 27 different name reactions in only 6 clusters and 3 synthetic campaigns. Cluster analysis ; Workload ; Cluster (spacecraft) ; Throughput ; Drug discovery ; Drug delivery Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; Chemical Synthesis and Analysis
Authors: Rachael M. Crist | Yechezkel Barenholz | Ahuva Cern | Kate Clark | Pieter R. Cullis | Cheryl A. Dean | Neil Desai | Mauro Ferrari | Matthieu Germain | Carman A. Giacomantonio | Emma Grabarnik | Piotr Grodzinski | Atara Hod | Barry E. Kennedy | Ruvanthi N. Kularatne | Glen S. Kwon | Eric P. Loeb | Erin B. Noftall | L Pagliaro | Morteza Rasoulianboroujeni | Alexander M. Roth | Darren Rowles | Kamaldeep Singh | Nicole F. Steinmetz | Zhanna Yehtina | Yao Zhang | Daniel Zilbersheid | Jeffrey D. Clogston | Stęphan T. Stern | Marina A. Dobrovolskaia
Source: Wiley Interdisciplinary Reviews Nanomedicine and Nanobiotechnology (review, 2025-05-01)
Field: Materials Science — Biomaterials

Advancing Medical Applications of Cancer Nanotechnology: Highlighting Two Decades of the <scp>NCI</scp>'S Nanotechnology Characterization Laboratory Service to the Research Community The Nanotechnology Characterization Laboratory (NCL) is a US federally funded resource providing characterization and expertise to the cancer nanomedicine research community. Founded as a formal partnership among the US National Cancer Institute (NCI), the US Food and Drug Administration (FDA), and the US National Institute of Standards and Technology (NIST), the NCL has spent two decades developing a one-of-a-kind service with broad multidisciplinary expertise to meet the needs of a rapidly evolving drug development field. To mark the 20th anniversary of the lab's founding, the NCL hosted a symposium to highlight the achievements of the cancer nanomedicine field, showcase novel, next-generation nanotechnology research, and discuss future priorities to enable continued growth in combating cancer and the complexities associated with treating a disease that continues to take millions of lives annually. The discussion topics from this event are summarized. Nanotechnology ; Applications of nanotechnology ; Service (business) ; Engineering ; Materials science ; Business Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoparticles: synthesis and applications
Authors: Saad Alqarni | Sayed M. Riyadh | Amr S. Abouzied | Abdulmalik M. Alqarni | Basant Farag | Mohamed R. Shehata | Magdi E. A. Zaki | Ohoud A. Jefri | Sobhi M. Gomha
Source: Arabian Journal of Chemistry (article, 2025-11-11)
Field: Chemistry — Organic Chemistry

Benzimidazotriazines as adenosine receptor-targeting anticancer agents: Synthesis, cytotoxicity, DFT, and docking studies Benzimidazotriazines are heterocyclic compounds with notable anticancer potential. In this work, a novel series of benz[4,5]imidazo[2,1-c][1,2,4]triazines was synthesized via a one-pot reaction of 2-hydrazinobenzimidazole with hydrazonoyl chlorides. Structural elucidation of that series was confirmed by spectral data and DFT calculations to support regioselectivity and thermodynamic stability. The biological evaluation using MTT assay against HEPG2-1 liver carcinoma cells revealed that methyl-substituted compounds, particularly 10b (IC₅₀ = 0.29 µM), showed greater cytotoxicity than doxorubicin (IC₅₀ = 0.32 µM). Molecular docking studies against the 1E1V receptor indicated strong binding for compounds 7b , 10a , and 10b , involving hydrogen bonding and arene interactions. ADMET (absorption, distribution, metabolism, excretion, toxicity) profiling predicted good pharmacokinetic properties, including high intestinal absorption and metabolic stability. These findings suggest that specific structural modifications enhance anticancer activity and receptor interaction, making these compounds promising leads for further in vivo validation. Docking (animal) ; Cytotoxicity ; MTT assay ; Regioselectivity ; Doxorubicin ; Molecular model ; Hydrogen bond ; Enzyme Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Click Chemistry and Applications
Authors: Alessandra Sessa | Eleonora Rossi | Prisco Prete | Fabrizio Passarini | Masaki Itatani | Federico Rossi | István Lagzi | Pierandrea Lo Nostro | Daniele Cespi | Raffaele Cucciniello
Source: ChemSusChem (article, 2025-11-16)
Field: Chemistry — Inorganic Chemistry

Life Cycle Assessment of Solvothermal Zeolitic Imidazolate Framework‐8 Synthesis: Is the Substitution of <i>N</i> , <i>N</i> ‐Dimethylformamide with Glycerol Carbonate Environmentally Sustainable? In this work, a comparative life cycle assessment of the solvothermal synthesis of zeolitic imidazolate framework (ZIF-8) is reported. ZIF-8 is listed among the most representative structures of ZIFs, an emerging subclass of metal-organic frameworks (MOFs). ZIF-8 is commonly synthesized through the solvothermal method, and the election solvents are currently N, N-dimethylformamide (DMF) and water, both allowing the production of highly crystalline ZIF-8 with a high specific surface area. Considering the recently introduced severe restrictions on the use of DMF as defined very recently by European Chemical Agency, an innovative synthetic procedure in the biobased and nontoxic glycerol carbonate (GlyC) was reported. This approach delivers mesoporous ZIF-8 with high crystallinity and high specific surface area. The present study suggests a cradle-to-gate life cycle assessment of the laboratory scale ZIF-8 synthesis, comparing the same process in DMF and GlyC in terms of their environmental impacts. The results help to demonstrate that the respect of the 7<sup>th</sup> principle of green chemistry (using GlyC instead of DMF) does not necessarily embody, at present, a sustainable choice. Zeolitic imidazolate framework ; Solvothermal synthesis ; Crystallinity ; Glycerol ; Imidazolate ; Life-cycle assessment Metal-Organic Frameworks: Synthesis and Applications ; Carbon dioxide utilization in catalysis ; Zeolite Catalysis and Synthesis
Authors: Eric Anthony | Axel Klein
Source: Chemistry Africa (article, 2025-09-23)
Field: Chemistry — Organic Chemistry

Removal and Recovery Through Chelate Ligand Modified Nanoparticles – A Case for Thiosemicarbazones Abstract In the last decades, wastewater has developed from a burden to an essential part of water, energy, and nutrient supply. The curing of wastewater, especially the removal of toxic metal ions is thus important, and several technologies are currently employed. Amongst these technologies, adsorption is promising and the design of efficient and selective adsorbents is an important research area. The combination of high adsorption capacities with high selectivity might become feasible through anchoring of chelate ligands onto nanoparticles (NPs). Here, the typical NP characteristics as high surface areas, biocompatibility, and simple removability, were combined with specific properties of chelate ligands such as denticity and hard/soft donor sets allowing selective metal ion binding. Thiosemicarbazones (TSCs) with their general formula RR’C–N = N–C(S)–NR’’R’’’ are attractive chelate ligands for the recovery of soft metal ions because they contain an N^S chelate binding pocket and the ease of modifying TSCs at the four position for substitution (R to R’’’) allows to even increase the number of donor atoms. Additionally, the same four positions can be used for functionalization towards covalent anchoring (conjugation) on NPs. In the first part of the review, in Chapters 1 to 4, general aspects of covalent binding (conjugating) of Ligands on NPs for metal recovery and removal is presented works. Chapter 5 then focusses on the idea of conjugating TSCs on NPs and presents recent progress in this field. Finally, some ideas are presented to further develop the field of TSC-modified NP for metal recovery and removal in Chapter 6. Graphical Abstract Chelation ; Adsorption ; Covalent bond ; Denticity ; Surface modification ; Metal ions in aqueous solution Chemical Synthesis and Reactions ; Multicomponent Synthesis of Heterocycles ; Nanomaterials for catalytic reactions
Authors: Wilson Cardona‐G | A.F. Yepes | Howard Ramírez-Malule
Source: Journal of Applied Pharmaceutical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Triazole-based click chemistry as strategic for novel therapeutics treatments of cancer: A bibliometric analysis 2007–2024 Click chemistry is nowadays a versatile strategy for obtaining new bioactive compounds for different diseases, including cancer. Click strategy-based synthetic approaches offer effective routes for the rapid and mild production of bioactive compounds. Triazole ring is known to have significant pharmaceutical value because its derivatives have been shown to have a variety of pharmacological actions, including cancer. There are numerous techniques for triazole ring construction, but click chemistry offers a quick, selective, and dependable approach. The reaction of an azide with a terminal alkyne based on the CuI-catalyzed Huisgen 1,3-dipolar cycloaddition to create 1,2,3-triazoles is the most frequent reaction in click chemistry. The resulting triazole ring is essential in the composition of some clinically approved drugs and other compounds with strong anticancer effects since this fragment may help to improve selectivity, optimize pharmacokinetic features, and overcome resistance. This work shows a bibliometric analysis of published studies on click chemistry and their application in the synthesis of hybrid and conjugate molecules with anticancer activity. Also, we revealed that molecular docking showed the possible mechanism of action of some compounds. Furthermore, bibliometric analysis is shown, providing a holistic overview of the areas in which click chemistry investigations have been focused. Chemistry, materials science, chemical engineering, pharmacology, toxicology and pharmaceutics, and biochemistry, genetics, and molecular biology were the primary fields of study in the field. Finally, the findings show that there has been a notable increase in study on click chemistry, its hybrids, and conjugates, with molecular docking simulations emerging as a new field. Click chemistry ; Chemistry ; Triazole ; Combinatorial chemistry ; Organic chemistry Click Chemistry and Applications
Authors: Reem A. Islim | Nisreen S. Hamadeh | Reema Abu Khalaf | Rima Hajjo | Sanaa K. Bardaweel | Kamal Sweidan | Aya M. Al‐Zuheiri | Swapnaa Balaji | Amit K. Tiwari | Ghassan Abushaikha | Dima A. Sabbah
Source: BMC Chemistry (article, 2025-08-22)
Field: Chemistry — Organic Chemistry

Exploring the anticancer potential of nitrated N-substituted-4-hydroxy-2-quinolone-3-carboxamides: synthesis, biological assessment, and computational analysis Cancer remains the second leading cause of mortality globally, necessitating the development of novel therapeutic agents. In this work, we synthesized 34 derivatives of nitrated N-substituted-4-hydroxy-2-quinolone-3-carboxamides, which were spectroscopically analyzed using FT-IR, NMR (<sup>1</sup>H and <sup>13</sup>C), and elemental analysis. Derivatives tailored with m-CF<sub>3</sub> (10), m-OCH<sub>3</sub> (13), m-Cl (16), and m-F (20) benzyl moiety exhibited distinctive cytotoxicity against human colon cancer (HCT-116) cells with IC<sub>50s</sub> of 23.41, 27.14, 28.43, and 22.95 µM. Analogue 11 showed 100% inhibitory activity against ovarian cancer (NCI/ADR-RES), colon cancer (COLO 205), CNS cancer (SF-295), and melanoma (SK-MEL-2) cells. Cheminformatics analysis further revealed insights into the physicochemical and drug-like properties of these analogues, highlighting their potential to bind PI3Kα through alignment with key pharmacophoric features required for effective enzyme interaction. Molecular docking studies against both wild-type and mutant PI3Kα elucidated binding interactions, suggesting that specific substituents enhance selectivity and potency. This study highlights the therapeutic potential of quinolone derivatives in targeting cancer-related pathways and contributes valuable data to the ongoing search for more effective anticancer therapies. Quinolone ; Chemistry ; Combinatorial chemistry ; Pharmacology ; Computational biology ; Stereochemistry ; Biochemistry ; Medicine ; Biology ; Antibiotics Synthesis and biological activity ; Synthesis and Biological Evaluation ; Cancer therapeutics and mechanisms
Authors: Savannah Albright | Jessica Boette | Mary Cacace | Alexander Deiters
Source: RSC Chemical Biology (review, 2025-09-30)
Field: Chemistry — Organic Chemistry

Covalent aptamers: agents with promising therapeutic and diagnostic potential Small molecule- and antibody-based approaches have shown tremendous success in both therapeutic and diagnostic applications. Aptamers, which are engineered nucleic acid ligands for proteins, have not found similar broad applicability, potentially due to their susceptibility to nuclease-mediated degradation and short engagement times of their targets. One approach to mitigate these issues is the use of covalent aptamers. Here, the aptamer sequence is functionalized with an electrophilic motif, combining the high specificity of aptamer-protein binding with the ability to form a permanent covalent bond at nucleophilic residues on the target protein. These electrophilic motifs can be either non-cleavable, allowing for the formation of aptamer-protein conjugates, or cleavable, allowing for transfer of a payload onto the target protein. The chemical structures of these motifs define their functions which range from protein detection to targeted protein degradation. The covalent bond formed between the electrophile and a nucleophilic amino acid sidechain at the protein surface dramatically increases the engagement time and duration of action of the functional moiety. In this review, we summarize efforts in establishing, understanding, and applying the chemistry of covalent aptamers. Covalent bond ; Electrophile ; Nucleophile ; Nucleic acid ; Aptamer ; Phosphodiester bond ; Sequence (biology) ; Amino acid Click Chemistry and Applications ; Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques
Authors: Yangzi Shangguan | Ranhao Wang | Yuanhao Zhou | Xuezhen Feng | Hong Chen
Source: Nano Research (article, 2025-10-17)
Field: Materials Science — Materials Chemistry

Design and engineering of single-atom catalysts for environmental remediation: Principles and structural–property relationship Isolated metal atoms immobilized on substrates, termed single-atom catalysts (SACs), represent a groundbreaking advancement in catalytic science, particularly for addressing environmental challenges. Their exceptional catalytic performance originates from their unique atomic-level structure and high atom utilization efficiency. This review delves into the structure-property relationships of SACs in environmental remediation applications, encompassing their classification, composition, and design strategies. Subsequently, the application of SACs in photocatalysis and electrocatalysis for contaminant elimination, water purification, and gas pollutant conversion was discussed. Moreover, the potential future research directions for SACs in environmental remediation are thoroughly explored. This review aims to offer insights into the structure, performance, and catalytic mechanisms of SACs to develop more efficient and environmentally friendly catalytic materials, providing a novel approach to address environmental pollution. Environmental remediation ; Catalysis ; Environmentally friendly ; Pollutant ; Photocatalysis ; Electrocatalyst Catalytic Processes in Materials Science ; Advanced oxidation water treatment ; Environmental remediation with nanomaterials