jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gbolahan O. Oduselu | Rhoda Oluwadamilola Olatuyi | Omowunmi O. Fatoki | Damilola S. Bodun | Promise E. Sunday | Wellington Oyibo | Olayinka O. Ajani
Source: Frontiers in Chemistry (article, 2026-03-05)
Field: Chemistry — Organic Chemistry

Emerging insights into chemistry and therapeutic potentials of functionalized hexahydroquinolines Quinolines are well-established scaffolds in drug discovery and form the core of many FDA-approved medicines. Among their reduced analogues, hexahydroquinolines (HHQs) have gained increasing attention due to their structural adaptability and broad pharmacological relevance. Research has largely focused on the 1,4,5,6,7,8-hexahydroquinoline framework, although interest in other variants, including 2-oxo derivatives, is steadily growing. This review summarizes recent progress in HHQ chemistry, with emphasis on synthetic strategies and emerging therapeutic applications. Traditional multicomponent reactions such as the Hantzsch, Antaki, and Stankevich methods are discussed alongside more recent green synthetic strategies, including the use of natural and heterogeneous catalysts, catalyst-free protocols, and alternative activation techniques such as ultrasonication. These sustainable protocols often provide improved yields under milder conditions and shorter reaction times. A recurring feature of HHQ synthesis is the preferential formation of 5-oxo derivatives. The mechanistic basis for this structural dominance and the synthetic approaches for the other underexplored HHQ chemotypes are examined. From a biological perspective, HHQs have demonstrated notable activity across several therapeutic areas, including antiprotozoal potential against <i>Plasmodium falciparum</i>, <i>Leishmania</i> species, and <i>Toxoplasma gondii</i>, with several compounds exhibiting dual-stage or transmission-blocking effects. Additional reports also include their usage as modulators of multidrug resistance in cancer cells, antimicrobial, anti-inflammatory, antioxidant, and cardiovascular activities. This review aims to provide a focused and practical reference for researchers engaged in heterocyclic drug design and development involving hexahydroquinoline scaffolds. Drug discovery ; Adaptability ; Drug ; Common core ; Drug development Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Phosphorus compounds and reactions
Authors: Junzhen Wu | Shuo Duan | Shanshan Li | YiSi Wang | M Zhang
Source: Frontiers in Medical Technology (article, 2026-03-31)
Field: Materials Science — Materials Chemistry

Exploring the treatment of osteomyelitis based on nanozyme-based antibacterial strategies Osteomyelitis is a severe bone infection caused by bacterial invasion, posing significant therapeutic challenges due to biofilm formation and antibiotic resistance. In recent years, nanozymes—a class of functional nanomaterials with enzyme-like catalytic activities—have shown considerable potential in antimicrobial applications owing to their high stability, tunable catalytic activity, and low tendency to induce resistance, positioning them as promising alternatives to conventional antibiotics. This review systematically examines the therapeutic prospects of nanozyme-based delivery systems for treating osteomyelitis. We detail the antibacterial mechanisms of nanozymes exhibiting various enzyme-mimicking activities—primarily peroxidase-, oxidase-, haloperoxidase-, and hydrolase-like functionalities—such as generating reactive oxygen species (ROS) by catalyzing endogenous hydrogen peroxide and physically degrading biofilm components. This review aims to provide a theoretical foundation and novel insights for developing efficient and safe nanozyme-based antimicrobial agents against osteomyelitis. Antimicrobial ; Biofilm ; Antibiotics ; Osteomyelitis ; Hydrogen peroxide ; Anti-Infective Agents Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Wanxia Zhang | Xiaocui Tai | Xiangxiang Liu | Yanli Wang | Yunyun Huang | Chunsi Zhao | Zhaopeng Zheng | Zhixu Zhou
Source: Arabian Journal of Chemistry (article, 2026-03-20)
Field: Chemistry — Organic Chemistry

Crystal structure, DFT, vibrational properties, Hirshfeld surface and antitumor activity studies of 1-Octyl-1 <i>H</i> -Indole derivatives Indole derivatives, recognized as privileged scaffolds in medicinal chemistry, were utilized to design ten novel compounds synthesized from 4-bromobenzenesulfonyl chloride and 5-bromoindole via a five-step route. Structural confirmation was achieved by nuclear magnetic resonance ( 1 H NMR, 1 3 C NMR), infrared (IR), and mass spectrometry (MS). Remarkably, single-crystal X-ray diffraction (XRD) of compound 7a , supported by density functional theory (DFT) calculations, confirmed a highly consistent molecular conformation. Subsequent molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) studies identified key electronic features, while Hirshfeld analysis decoded intermolecular packing forces. Molecular docking against protein target PDB: 4A2N indicated stable binding modes and significant affinity. Importantly, 7a and its analogues exhibited potent antiproliferative effects against the human breast cancer cell line MCF-7 (Michigan Cancer Foundation-7) and the human promyelocytic leukemia cell line HL-60, underscoring their potential as promising anticancer leads for further development. Molecular orbital ; Density functional theory ; Intermolecular force ; Single crystal ; Infrared spectroscopy ; Crystal structure ; Mass spectrometry ; Indole test Synthesis and biological activity ; Synthesis and bioactivity of alkaloids ; Synthesis and Reactivity of Heterocycles
Authors: E. V. Uspenskaya | А. В. Сыроешкин
Source: Pharmaceutics (article, 2026-01-22)
Field: Chemistry — Organic Chemistry

New Properties of Supramolecular Complexes and Drug Nanoparticles Supramolecular chemistry-is "the chemistry beyond the molecule bearing on the organized entities of higher complexity that result from the association of two or more chemical species held together by intermolecular forces"-J [...]. Supramolecular chemistry ; Intermolecular force ; Molecule ; Supramolecular assembly ; Nanoparticle ; Drug ; Supramolecular polymers Supramolecular Chemistry and Complexes ; Crystallography and molecular interactions ; Supramolecular Self-Assembly in Materials
Authors: Rupa Sarma | Sourav Mandal | Dipanwita Rout | Mandira Ghosh | Tokuhisa Kawawaki | Sourav Biswas | Yuichi Negishi
Source: Chemical Communications (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Copper nanoclusters with atomic precision as catalyst for organic reactions Atomically precise copper nanoclusters (Cu NCs) have emerged as a distinctive class of catalysts that bridge molecular complexes and conventional nanoparticles. Their well-defined nuclearity, discrete electronic structures, and tunable ligand environments enable direct structure-activity correlations that are inaccessible with traditional Cu catalysts. This review summarizes recent advances in the use of atomically precise Cu NCs as organocatalysts for a broad range of organic transformations, including cycloadditions, C-C and C-N coupling reactions, hydroboration, hydrogenation, oxidation, protosilylation, sulfonylation, and multicomponent reactions. Emphasis is placed on how subtle structural features-such as nuclearity, hydride content, ligand dynamics, surface defects, mixed-valence states, and exposed metal sites-govern catalytic activity, selectivity, and reaction mechanisms. Representative examples illustrate that Cu NCs can operate <i>via</i> radical or polar pathways, act as intrinsic photo- and redox catalysts, and exhibit single-site behavior in both homogeneous and heterogeneous systems. Overall, this review highlights key structure-activity relationships and outlines emerging design principles and future opportunities for developing efficient, sustainable, and earth-abundant Cu-based catalysts. Nanoclusters ; Catalysis ; Copper ; Reactivity (psychology) ; Copper phthalocyanine ; Organic reaction ; Atomic oxygen Nanocluster Synthesis and Applications ; Asymmetric Hydrogenation and Catalysis ; Advanced Chemical Physics Studies
Authors: Joachim Storsberg | Sophia Rosencrantz | Ruben R. Rosencrantz
Source: Biophysica (article, 2026-03-26)
Field: Materials Science — Surfaces, Coatings and Films

Glycopolymers as a Tool for Specific Surface Modification of Polymeric Biomaterials The interface between biomaterials and biological systems is crucial for medical implants and tissue engineering. Surface modifications are a key strategy for controlling interactions. Synthetic glycopolymers offer a versatile toolbox, mimicking the structure and function of natural glycoconjugates like mucins. This review highlights the significance of glycopolymers for targeted surface modifications of established biomaterials, such as silicones and poly(meth)acrylates. Controlled polymerization techniques, like the reversible-addition-fragmentation chain-transfer (RAFT) polymerization, enable the synthesis of well-defined glycopolymer architectures. Glycopolymeric surface functionalization creates tailored interfaces for different biological responses, from preventing protein and cell adhesion to promoting specific cell-type binding. The focus lies on using single, well-characterized polymeric base materials and tuning their surface properties through glycopolymer coatings to achieve various and specific functions. This approach opens new dimensions in the development of advanced biomaterials for applications like contact lenses, drug delivery systems, and biosensors and also possesses potential regulatory advantages by leveraging the safety profiles of existing materials. Glycopolymer ; Surface modification ; Drug delivery ; Biosensor ; Biocompatible material ; Biomimetic materials ; Natural materials ; Adhesion Polymer Surface Interaction Studies ; Advanced Polymer Synthesis and Characterization ; Hydrogels: synthesis, properties, applications
Authors: Qichao Yan | Linmeng Lu | Jiawen Li | Ruikang Zhang | Yuanzhe Gao | Li Ma | Zhangang Han
Source: Polyoxometalates (article, 2026-02-22)
Field: Materials Science — Materials Chemistry

Layered structured polyoxovanadate catalysts: Synthesis and performance in olefin epoxidation Olefin epoxidation represents a crucial transformation in organic synthesis, with significant applications in pharmaceutical and fine chemical industries. Developing efficient catalysts that can utilize molecular oxygen as an environmentally benign oxidant under mild conditions remains a significant challenge. By employing diverse neutral ligands, two novel inorganic-organic hybrid polyoxovanadates were successfully synthesized: [Zn<sup>Ⅱ</sup>(cyclam)(H<sub>2</sub>O)][V<sup>Ⅴ</sup><sub>8</sub>O<sub>15</sub>(OH)<sub>12</sub>] (<strong>1</strong>) and [Zn<sup>Ⅱ</sup>(phen)]<sub>2</sub>[V<sup>Ⅴ</sup><sub>12</sub>O<sub>32</sub>]·H<sub>2</sub>O (<strong>2</strong>) (cyclam=1,4,8,11-tetraazacyclotetradecane, phen=1,10-phenanthroline). These two compounds exhibit unique two-dimensional layered structural characteristics: compound <strong>1</strong> forms a wave-like 2D layer, while compound <strong>2</strong> presents a quasi-planar 2D extended structure. These structural features make the vanadium active centers more accessible to substrates, thereby significantly enhancing catalytic performance. Under optimized conditions, compound <strong>1</strong>, using molecular oxygen as the oxidant, achieved a 99.9% conversion rate with 95.4% selectivity for the terminal alkene styrene at 50°C, and a 97.7% conversion rate with over 99% selectivity for the internal alkene cyclooctene at room temperature. Compound <strong>2</strong> also demonstrated similar high catalytic activity. Compared to other catalysts reported in the literature, these two compounds exhibited excellent catalytic performance and stability under mild conditions and could be recycled multiple times without significant loss of activity. Structural analysis revealed that the 2D layered structures of these compounds provide more accessible vanadium active sites, facilitating interactions between substrates and catalysts, thus improving catalytic efficiency. Catalysis ; Olefin fiber ; Selectivity ; Alkene ; Cyclooctene ; Styrene ; Vanadium Polyoxometalates: Synthesis and Applications ; Vanadium and Halogenation Chemistry ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Andrii Yu. Myshastyi | Sergiy V. Vlasov | Hanna Severina | Georgiy G. Yakovenko | Andrii R. Khairulin
Source: Molbank (article, 2026-03-04)
Field: Chemistry — Organic Chemistry

Synthesis of Ethyl 2-Amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate and Ethyl 6-(Acetyloxy)-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate An effective one-step synthetic procedure for preparation of hydroxylated analogues of ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate as novel promising multifunctional building blocks for drug discovery based on the Gewald procedure was developed. Chemical synthesis ; Ethyl acetate ; Ethyl ester ; Drug discovery ; Ethyl cyanoacetate Synthesis and Characterization of Pyrroles ; Synthesis and biological activity ; Synthesis and Reactivity of Sulfur-Containing Compounds
Authors: Surajit Maity | Pattanayak Suman | Kanthal Lakshmi Kantal
Source: International Journal of Drug Delivery Technology (article, 2026-04-08)
Field: Chemistry — Analytical Chemistry

A Novel Derivatization Uv Spectrophotometric Method Development And Validation For The Determination Of Caffeine By Condensation Method (Formation Of Schiff Base) The present study focused on the synthesis of Schiff base derivatives of caffeine and the development of UV-visible spectrophotometric methods for their quantitative estimation. The synthesized compounds were further evaluated through method validation in accordance with ICH Q2 (R1) guidelines to ensure reliability. Caffeine was reacted with phenyl hydrazine in ethanol containing acetic acid under reflux (1:1 molar ratio) to form Schiff base derivatives. The resulting product was isolated by cooling, filtered, and purified by recrystallization. A stock solution (100 mg/100 mL) was prepared, and working solutions were analyzed at 230 nm using UV spectrophotometry. The method was validated for parameters including accuracy, precision, and linearity, limit of detection (LOD), limit of quantification (LOQ), robustness, and ruggedness. The results demonstrated satisfactory accuracy, with percentage recoveries of 101.36%, 100.81%, and 98.51% at 80%, 100%, and 120% concentration levels, respectively. Precision studies showed excellent repeatability with %RSD values below 0.3%. Linearity was observed over the range of 1.5–7.5 µg/mL with a correlation coefficient (r²) of 0.9998. LOD and LOQ were calculated as 3.17µg/mL and 9.6 µg/mL, respectively. Robustness and ruggedness studies (RSD &lt; 0.3%) confirmed the consistency and reproducibility of the developed method. Derivatization ; Detection limit ; Repeatability ; Reproducibility ; Correlation coefficient ; Stock solution ; Schiff base ; Ethanol ; Acetic acid Analytical Methods in Pharmaceuticals ; Analytical chemistry methods development ; Coffee research and impacts
Authors: B. Chandrashekhara Kumar | Raja Rajeshwari | T. Keshava Prasad | Arun Bhagwath | Sumangala Rao
Source: Asian Journal of Chemistry (article, 2026-03-06)
Field: Chemistry — Organic Chemistry

Synthesis and Molecular Docking Studies of Benzimidazole Hybrids Incorporating 1,3,4-Oxadiazole, 1,2,4-Triazole and Schiff Base as Potential Antibreast Cancer Agents A series of new benzimidazole-based hybrid compounds were synthesised by incorporating Schiff bases, 1,2,4-triazoles and 1,3,4-oxadiazoles and were evaluated for breast anticancer activity using molecular docking, MD simulations and ADME studies. The benzimidazole-based hybrid compounds were prepared through functionalisation of the benzimidazole scaffold via N-acylation, conversion to hydrazides and subsequent cyclisation to form 1,3,4-oxadiazoles and 1,2,4-triazoles. Molecular docking, MD simulations and ADME predictions were performed to assess anticancer potential particularly against breast-cancer-related targets. The oxadiazole hybrid (5e) showed moderate binding to β-tubulin suggesting the inhibition of microtubule function. Triazole derivatives (7a, 7b) exhibited high binding affinity to caspase-3 and PARP-1, which indicates pro-apoptotic and DNA repair inhibitory effects respectively. The Schiff base derivative (9a) demonstrated strong binding to ERα suggesting modulation of the hormone pathway. MD simulations demonstrated stable ligand-protein interactions and ADME analysis suggested good drug-likeness and oral absorption. ADME ; Benzimidazole ; Schiff base ; Oxadiazole ; Molecular model ; Click chemistry ; Docking (animal) ; Phthalimide Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis of Tetrazole Derivatives
Authors: Sanjana V | Harsh Patil | S E Neelagund | Mahalakshmi B R | Kiran Kumar H B
Source: Food Science & Nutrition Technology (article, 2026-02-03)
Field: Materials Science — Biomaterials

Biopolymer-Based Edible Packaging- Biomaterials, Methods, and Applications in Food Industry: An Updated Review Food packaging is crucial for preserving food quality, safety, and integrity while meeting consumer demands for convenience and sustainability. Innovative packaging systems can enhance the basic packaging characteristics; in particular, edible biopolymer packaging meets the rising demands of food packaging by integrating convenience, real-time monitoring and better mechano-physical properties. Also, it promotes biodegradability and renewability contributing to sustainability and cyclic economy. The biopolymer is malleable and reinforcement agents such as nanofillers, and active agents could be added to improve the properties. The present review is an update in this important area of food industry propelled by advances in several areas of polymer chemistry, nanotechnology and Bioprocess engineering. Advances in genomics, proteomics and in silico methods have also aided the research pursuits. The initial introductory chapters cover the source materials and methods of processing along with recent developments. Methods of assessment of the mechano-chemical properties and safety, toxicity and laws are discussed in the subsequent chapter. Biopolymer and its associated research field contribute to green economy is discussed elaborately. Finally, the recent advances in the field of edible biopolymer are discussed in detail. In summary, the review is a narrative and subjective analysis of this important area of food packaging with diverse implications. Biopolymer ; Food packaging ; Bioprocess ; Sustainability ; Food processing ; Plastic packaging ; Food products Nanocomposite Films for Food Packaging ; Polysaccharides Composition and Applications ; Consumer Packaging Perceptions and Trends
Authors: Lijuan Zhang | Tinghao Lu | Ziqian Hua | Shiheng Peng | Haoming Du | Xiaoting Zhai | Zhiqiang Cai | Jiai Hua | Xiang Ma
Source: International Journal of Molecular Sciences (article, 2026-01-27)
Field: Materials Science — Materials Chemistry

Recent Advances in Polyoxometalates Targeting Proteins Associated with Alzheimer’s Disease: From Molecular Mechanisms to Therapeutic Applications Polyoxometalates (POMs) exhibit significant potential for application in Alzheimer's disease (AD) therapeutics owing to their inherent chemical and physical properties and structural tunability. Through transition metal substitution, functional modification, and the construction of POMs-based nanocomposites, POMs can precisely recognize and effectively modulate various key pathogenic proteins involved in Alzheimer's disease. They can also intervene in disease progression through multiple mechanisms, including inhibition of Aβ aggregation, disaggregation of amyloid-β (Aβ), scavenging of reactive oxygen species (ROS), hydrolytic activity, and modulation of enzyme function. In addition, due to their outstanding physicochemical properties, the application of POMs in phototherapy has emerged as a significant direction in AD treatment research. This review systematically summarizes recent advances from 2011 to 2025 in POMs targeting key pathogenic proteins in AD, comprehensively analyzes their specific mechanisms of action across different therapeutic contexts, highlights their significant advantages and broad potential in AD treatment, and provides new insights for the future structural design, functional optimization, and clinical translation of POMs. Posttranslational modification ; Drug discovery ; Translation (biology) ; Disease ; Reactive oxygen species ; Human disease Polyoxometalates: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Neurological Disease Mechanisms and Treatments
Authors: Xue Wu | Yupeng Liu | Caishi Huang | Songnan Qu
Source: Chemical Communications (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Review of supra-carbon dots: from functional modification to biological applications Carbon dots (CDs) tend to assemble and aggregate into supra-CDs due to surface energy-driven forces, electrostatic interactions, and hydrogen bonding. To better utilize the assembly process, external modulation strategies such as protonation regulation, nanoconfinement, solvent polarity control, and directed hydrogen bonding have been employed to design ordered structures. This review summarizes the assembly structures and functional modifications of supra-carbon dots, focusing on strategies to overcome limitations such as rapid renal clearance, shallow tissue penetration of luminescence, and restricted photothermal/photodynamic efficacy. Recent advances in the biological applications of supra-CDs, including bioimaging, drug loading, photothermal therapy, and photodynamic therapy, are systematically discussed. By integrating nanoscale properties with microscale/macroscale functionalities, supra-CDs demonstrate enhanced performance in diagnostics and therapeutics, offering a promising platform for future biomedical applications. Surface modification ; Electrostatics ; Hydrogen bond ; Surface (topology) Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Graphene and Nanomaterials Applications