jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ata Aditya Wardana | Grettivia Gotama | R. Haryo Bimo Setiarto | Chandra Liza | Retno Wulandari | Zarlina Zainuddin | Francis Ngwane Nkede | Laras Putri Wigati | Fumina Tanaka | Fumihiko Tanaka | Rizka Aulia Rahma | Retno Tri Astuti
Source: Frontiers in Sustainable Food Systems (article, 2025-12-08)
Field: Materials Science — Biomaterials

Enhancement of antimicrobial properties of eco-traditional teak leaf food packaging via Pickering cellulose-stabilized lemongrass oil and propolis emulsion coating This study aimed to develop antimicrobial teak leaf-based traditional packaging by coating with a propolis-lemongrass essential oil (LEO) Pickering emulsion stabilized by cellulose nanocrystals (CNC). The coating formulation was composed of 0.8% propolis from Indonesia (A) and Brazil (B) combined with 0.5% LEO and 750 ppm CNC. Nanocellulose with rod-like morphology, characterized by atomic force microscopy (AFM), served as a stabilizing agent for oil-in-water Pickering emulsions. Confocal laser scanning microscopy (CLSM) confirmed droplet morphology with &amp;lt;30 μm diameters. Antibacterial assays revealed efficacy against Gram-positive ( Bacillus subtilis, Staphylococcus aureus ) and Gram-negative ( Escherichia coli, Pseudomonas aeruginosa ) bacteria. Propolis B/LEO coatings demonstrated synergistic antimicrobial activity, supported by in vivo and membrane integrity assays, extending the shelf life of leaf-wrapped rice samples until 24 h of storage according to the Indonesian Food and Drug Authority (BPOM) standard. The coatings altered leaf properties, including thickness (0.27–0.41 mm) and color difference (ΔE = 0.41–2.65). This study revealed the feasibility of food-grade Pickering emulsions for sustainable leaf-based packaging solutions. Propolis ; Pickering emulsion ; Antimicrobial ; Food packaging ; Coating ; Emulsion ; Active packaging ; Nanocellulose Nanocomposite Films for Food Packaging ; Microencapsulation and Drying Processes ; Essential Oils and Antimicrobial Activity
Authors: Yucheng Liao | Rui Qian | Mengting Zhang | Chenghao Sun | Han Wen | E Weinan | Weijie Zhang | Mowei Zhou
Source:  (preprint, 2025-06-10)
Field: Chemistry — Spectroscopy

TDEase: an Open-Source Data Visualization Software Framework for Targeted Proteoform Characterization by Top-Down Proteomics Top-down proteomics (TDP) is a powerful approach for characterizing intact protein molecules and their diverse proteoforms. Despite recent advances, current TDP software tools often suffer from fragmented workflows, steep learning curves for non-exper Proteomics ; Visualization ; Computer science ; Open source ; Software ; Open source software ; Data science ; Computational biology ; Data mining ; Chemistry ; Biology ; Operating system ; Biochemistry Advanced Proteomics Techniques and Applications
Authors: Yamini Amudala | Y. K. Raghunatha Rao
Source: Journal of Pharma Insights and Research. (article, 2025-10-05)
Field: Chemistry — Spectroscopy

Current Advances in Pharmaceutical Analysis and Method Development using High Performance Liquid Chromatography High Performance Liquid Chromatography (HPLC) is a versatile analytical technique in pharmaceutical analysis, offering superior resolution, sensitivity, and versatility. The technological evolution of HPLC instrumentation, coupled with sophisticated detection methods, has enabled precise quantification and qualification of pharmaceutical compounds at trace levels. The fundamental principles of HPLC encompass various separation modes, including reverse phase, normal phase, size exclusion, ion exchange, and bioaffinity chromatography, each serving specific analytical requirements. Modern HPLC method development incorporates systematic approaches in mobile phase selection, stationary phase optimization, and parameter adjustment to achieve optimal separation. The usage of Quality by Design (QbD) principles in method development has enhanced robustness and reliability in pharmaceutical analysis. Method validation parameters, including accuracy, precision, specificity, linearity, range, and system suitability, ensure the reliability of analytical results. HPLC applications extend across pharmaceutical quality control, stability studies, impurity profiling, and bioanalysis. Recent developments in HPLC technology, particularly in column chemistry and detection systems, have expanded its capabilities in complex pharmaceutical matrices analysis. The combination of HPLC with mass spectrometry has further increased its analytical scope, enabling structural elucidation and trace-level impurity profiling of pharmaceutical compounds Quality by Design ; High-performance liquid chromatography ; Pharmaceutical formulation ; Analytical technique ; Robustness (evolution) ; Stationary phase ; Pharmaceutical manufacturing ; Mass spectrometry ; Reliability (semiconductor) Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals
Authors: Lutz Weber
Source: ChemRxiv (preprint, 2025-07-09)
Field: Chemistry — Physical and Theoretical Chemistry

Statistics and Ontology of Published Small Molecule Ring Systems Diversity and properties of ring systems contained in small molecules are of high interest for applications such as drug discovery or material sciences. In the present work we extract, analyse and classify ring systems found in small molecule compounds of open access databases such as PubChem, ChEMBL, DrugCentral, IUPHAR or LOTUS. We also developed a classification taxonomy of frequently found ring systems using an OBO (Open Biomedical Ontologies) format ontology. Open access software was used to automate the classification of compounds into their respective ring system classes. As an example, the natural product compounds of the LOTUS database were classified and are available as an open access ontology data set. Ontology ; Ring (chemistry) ; Computer science ; Data science ; Epistemology ; Philosophy ; Chemistry History and advancements in chemistry ; Computational Drug Discovery Methods
Authors: Lucas W. Howell | Jacob Hackbarth | John A. Abraham | Gregory K. Friestad
Source: Organic & Biomolecular Chemistry (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Stereospecific access to α-haloalkyl esters <i>via</i> enol ester epoxides and synthesis of a C3–C21 fragment of bastimolide A We report a 14-step synthesis of a C3-C21 fragment of bastimolides A and B, antimalarial macrocyclic polyketides. A crucial ring-opening reaction of an enol ester epoxide showed previously unexplored reactivity, leading to an asymmetric synthesis of α-haloalkyl esters. The α-haloalkyl ester synthesis was shown to be stereospecific, and provided access to a key α-silyloxyaldehyde to initiate application of configuration-encoded 1,5-polyol synthesis. This strategy established the C11/C15 and C15/C19 remote stereochemical relationships of the bastimolides. The potential of this C3-C21 fragment for coupling to C22-C41 was established using a Mukaiyama aldol reaction with a simple enolsilane. Stereospecificity ; Fragment (logic) ; Enol ; Chemistry ; Stereochemistry ; Organic chemistry ; Catalysis ; Computer science ; Programming language Synthetic Organic Chemistry Methods ; Chemical Synthesis and Reactions ; Oxidative Organic Chemistry Reactions
Authors: R. Ahmed | Tabarek H. Mahmood | Zain Saleh Al-Tarawneh | Qasim Khalid Alazzawi | Ali Al‐Samydai
Source: Al Mustansiriyah Journal of Pharmaceutical Sciences (article, 2025-10-30)
Field: Chemistry — Organic Chemistry

Nano-Liposomal Delivery Systems and their Applications in Bacterial Resistance تم تقديم تقنية النانو في العديد من الجوانب المتعلقة بالصحة، وخاصة في مجال العلاج. أثبتت أنظمة إيصال العوامل العلاجية باستخدام النانوليبيسومات تحسينات كبيرة في خصائصها الفيزيائية والكيميائية، الانتقائية، الفعالية، والحركية الدوائية العامة. يُعتبر مقاومة المضادات الحيوية تهديدًا كبيرًا للنظام الصحي من الناحيتين العلاجية والاقتصادية. تطوير أنظمة للعوامل المضادة للبكتيريا ذات الحجم النانوي وإيصالها عن طريق النانوليبيسومات يُظهر حلاً واعدًا يمكن أن يزيد من الفعالية، يقلل من الجرعات العلاجية المطلوبة، ويوفر للاقتصاد الصحي. تم دمج أنواع مختلفة من النانوليبيسومات، بما في ذلك الجزيئات الموجبة والسالبة الشحنة والجزيئات ذات الشحنة المحايدة. استهدفت هذه التقنية السلالات البكتيرية السالبة والموجبة الجرام، الفطريات، ومسببات الأمراض الأخرى. يمكن للنانوليبيسومات التغلب على معضلة تكوين الأغشية الحيوية وتعزيز الاستهداف الانتقائي للعوامل المضادة للبكتيريا. Bacteria ; Antibiotic resistance ; Delivery system ; Immune system Antimicrobial agents and applications ; Nanoparticle-Based Drug Delivery ; Cancer Research and Treatments
Authors: Paulo D. Nunes Barradas | Ullrich Scherf | J. Sérgio Seixas de Melo
Source: Small Science (article, 2025-12-09)
Field: Materials Science — Materials Chemistry

Photoinduced Radical Cations Enable Anti‐Kasha Emission in a Pyrene‐Based Azacationic Ladder Polymer Conjugated ladder polymers are a unique class of macromolecules, characterized by their rigid and thermally stable structures. This work presents the synthesis and characterization of a pyrene-based azacationic ladder polymer (polymer A). Spectroscopic analysis points to the generation of radical cationic units during photoreduction, while cationic species are retained in the polymer backbone, thereby enabling in situ n-type doping. Unconventional anti-Kasha emission, with a maximum at 490 nm, appears to originate from these radical species in solution. In toluene, the lower dipole moment of the solvent leads to dual emission: anti-Kasha emission from radical cations and an S<sub>1</sub> → S<sub>0</sub> transition from polycationic units at 780 nm. This interpretation is supported by density functional theory/time-dependent density-functional theory calculations, which indicates that the large energy gap between the D<sub>3</sub> and D<sub>2</sub> states of the radical cationic units may inhibit internal conversion, allowing anti-Kasha behavior. Despite their potential reactivity, the cationic and radical cationic species remain stable in solution in the dark for over 110 h. To the authors' best knowledge, polymer A is the only ladder-type conjugated polymer reported to exhibit anti-Kasha emission together with light-induced n-type doping behavior. Cationic polymerization ; Polymer ; Conjugated system ; Density functional theory ; Dipole ; Radical ion Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; Organic Light-Emitting Diodes Research
Authors: Ergün Gültekin
Source: Middle East Journal of Science (article, 2025-12-30)
Field: Chemistry — Organic Chemistry

ANTIMICROBIAL AND ANTIOXIDANT POTENTIAL OF NOVEL S-ALKYLATED AND REDUCED SCHIFF BASE 1,2,4-TRIAZOLE DERIVATIVES In this study, four new 1,2,4-triazole derivatives (5–8) were designed, synthesized, and structurally characterized through FT-IR, ¹H-NMR, and ¹³C-NMR spectroscopic techniques. Antimicrobial properties were evaluated against standard Gram-positive (S. aureus ATCC 25923, S. pyogenes ATCC 19615) and Gram-negative bacteria (E. coli ATCC 25922, P. aeruginosa ATCC 27853), as well as the fungal strain C. albicans ATCC 10231, using the disk diffusion method. Antioxidant activities were assessed via ferric reducing antioxidant power (FRAP) and DPPH radical-scavenging assays. The results demonstrated that the synthesized compounds exhibited selective antimicrobial efficacy. Schiff base derivatives (5, 6) showed notable inhibitory activity against Gram-positive bacteria, particularly S. aureus and S. Pyogenes, while Gram-negative strains displayed intrinsic resistance. Furthermore, compounds 5 and 6 also presented moderate antifungal activity against C. albicans. Antioxidant analyses revealed that compound 6 possessed remarkable reducing capacity (14.166 mg TE/g) and radical-scavenging activity (IC50 = 0.227 mg/mL), outperforming the other derivatives. These findings suggest that structural modifications, particularly the introduction of heptylthio and Schiff base functionalities, play a decisive role in shaping biological activity. Among the tested molecules, compound 6 emerged as the most promising candidate, exhibiting a dual profile of antimicrobial and antioxidant activities. Collectively, this study highlights the potential of 1,2,4-triazole derivatives as versatile scaffolds for the development of new therapeutic agents aimed at addressing infectious diseases and oxidative stress-related pathologies. Antimicrobial ; Antioxidant ; Schiff base ; DPPH ; Candida albicans ; Bacteria ; Ferric ; Staphylococcus aureus Click Chemistry and Applications ; Synthesis and biological activity ; Antimicrobial agents and applications
Authors: Yongtao Zhang | Chao Zhou | Qiong Xie | Linying Xia | Qingping Li | Lu Liu | Hongming Lin | Xiaochun Xiong | Jiayi Zhao | Wenqing Liang
Source: Nanotechnology Reviews (article, 2025-01-01)
Field: Materials Science — Biomaterials

Nanotechnology revolutionizing osteosarcoma treatment: Advances in targeted kinase inhibitors Abstract Osteosarcoma (OS) is the most frequent primary malignant bone tumor in adolescents and young adults. Despite the advances in therapy, OS remains an ominous problem because of its high metastatic potential, resistance to standard therapy, and great physical, psychological, and financial burden on patients. Available treatment options like surgery and high-dose chemotherapy are limited by high chemotoxicity, multimed resistance, and adverse effects on the quality of life of patients. Extrapolated from the wide array of in vitro and in vivo studies, the application of kinase inhibitors targeting oncogenic signaling pathways, such as insulin-like growth factor 1 receptor, PDGFR, and the PI3K/AKT/mTOR pathway, appears quite promising. However, OS patients are plagued with challenges like poor bioavailability, off-target effects, and resistance mechanisms, which prevent clinical application. This review explores how nanotechnology is beginning to meet these challenges. Liposomes, polymeric nanoparticles, and metallic nanoparticles are among the nanoparticles that provide new solutions for the delivery and bioavailability of kinase inhibitors, reducing systemic toxicity and enhancing therapeutic accuracy. Active or passive targeting is enabled by these nanocarriers, which enable the drugs to specifically act on tumor tissues while minimizing the adverse effects on healthy cells. Additionally, diagnostic and therapeutic functionalities are combined into nanotechnology theranostic platforms through nanotechnology that pave the way for personalized medicine approaches. Nanoparticle-based kinase inhibitors have shown efficacy in the preclinical setting to overcome drug resistance, improve tumor targeting, and for sustained release of the drug. These advances have dramatic effects on improving therapeutic outcomes at much less toxicity than currently available treatments. This shows the need for further exploration to bridge these exciting findings to clinical practice. Future studies should seek to optimize nanoparticle design to evade resistance mechanisms, enhance target specificity, and reduce time-dependent toxicity. Further, the incorporation of nanotechnology into a personalized medicine strategy has the possibility of changing how OS is treated and bringing the promise of better patient outcomes and quality of life. Osteosarcoma ; Medicine ; Targeted therapy ; Nanotechnology ; Cancer research ; Internal medicine ; Cancer ; Materials science Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; RNA Interference and Gene Delivery
Authors: Cristina M. Al Matarneh | Alina Nicolescu | Sergiu Shova | Mircea O. Apostu | Răzvan Puf | Francesca Mocci | Aatto Laaksonen | Ionel I. Mangalagiu | Ramona Danac
Source: ChemistryOpen (article, 2025-05-06)
Field: Chemistry — Organic Chemistry

Revisiting Fused‐Pyrrolo‐1,10‐Phenanthroline Derivatives: Novel Transformations and Stability Studies In this study, new pyrrolo[3',4':3,4]pyrrolo[1,2-a][1,10]phenanthroline derivatives are developed and their stabilities and transformation pathways are investigated. The synthetic approach toward these novel derivatives include a pivotal [3 + 2] cycloaddition of in situ generated ylides, followed by cycloadducts oxidation and other unexpected transformations. The structures of the intermediate and final compounds are proposed based on information obtained from several spectral techniques. Stability study reveal that electron-donating groups in the para position of the phenyl ring promote easier oxidation, whereas electron-withdrawing substituents enhance the stability of the compounds. The acid-base titration of α-monosubstituted 1,10-phenanthroline 6a results in a reversible color change, which is preliminarily explored through spectral methods. Phenanthroline ; Combinatorial chemistry ; Stability (learning theory) ; Chemistry ; Nanotechnology ; Computer science ; Materials science ; Organic chemistry Synthesis and Reactivity of Heterocycles ; Catalytic Cross-Coupling Reactions ; Magnetism in coordination complexes
Authors: Shivshankar R. Mane | Emile J. Morin | A. Pham | Kyle A. Brown | Guang Wu | Andrea S. Carlini
Source: ChemRxiv (preprint, 2025-08-26)
Field: Chemistry — Spectroscopy

Tetrazole-Based Probe: A New Frontier for Scalable, Selective Peroxynitrite Sensing in Cells Peroxynitrite (ONOO−), a highly reactive oxygen and nitrogen species produced during cellular oxidative stress, has emerged as a key tar-get for responsive fluorescent probes. The existing toolbox of responsive chemistries, which predominantly rely on oxidative bond cleav-age and fluorogenic activation, remains constrained by complex syntheses and irreversible detection mechanisms. Herein, we present a streamlined, efficient strategy for synthesizing a tetrazole-based peroxynitrite-responsive fluorescent probe (Tet-Probe: TP), that exhibits reversible behavior. Our strategy relies on a three-step, two-pot process: (1) synthesis of tetrazole carboxylic acid, (2) simple esterification of tetrazole carboxylic acid with N-(3-dimethylaminopropyl)-N'-ethylcarbodiimide (EDC), and (3) light activation to transform our non-fluorescent pre-probe into a fluorescent peroxynitrite-responsive chemistry. This new class of tetrazole-based probe demonstrates ratiometric sensing, reversibility, and high selectivity for peroxynitrite over other biologically relevant redox active species. Additionally, when incubated with CHO cells treated with SIN-1, TP-2 achieves efficient cellular internalization and peroxynitrite-induced fluores-cence enhancement with minimal toxicity. This seminal study introduces a new type of scalable (gram-scale) tetrazole-based probe for reversible peroxynitrite sensing, making it a promising molecular tool for real-time analysis of biological processes in cell. Peroxynitrite ; Tetrazole ; Frontier ; Scalability ; Chemistry ; Combinatorial chemistry ; Computer science ; Nanotechnology ; Business ; Materials science ; Political science ; Stereochemistry ; Biochemistry ; Operating system ; Law Molecular Sensors and Ion Detection ; Advanced biosensing and bioanalysis techniques ; Analytical Chemistry and Sensors
Authors: Fatemeh Sabzalizadeh | Hamed Mirshekari | Nediljko Budiša | Khosro Khajeh | Hamid Reza Karbalaei‐Heidari
Source: Research Square (preprint, 2025-06-06)
Field: Materials Science — Biomaterials

Smart co-delivery of Erlotinib and Camptothecin using silica-coated gold nanorods functionalized with recombinant anti-BMP receptor type AI Erlotinib ; Camptothecin ; Nanorod ; Recombinant DNA ; Chemistry ; Pharmacology ; Receptor ; Combinatorial chemistry ; Nanotechnology ; Epidermal growth factor receptor ; Medicine ; Biochemistry ; Materials science Nanoparticle-Based Drug Delivery ; Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: More AL | Chougule AM
Source: Journal of Chemistry & its Applications (article, 2025-09-29)
Field: Chemistry — Organic Chemistry

The Study of Chemical and Biological Behaviour of Novel 2-Ammino5-(Substituted)-1,3,4-Thiadiazole Due to biological and pharmacological properties, heterocyclic compounds and their derivatives have attracted strong interest in medicinal chemistry. The series of 2amino-5-(substituted phenyl)-1,3,4-thiadiazole was prepared in the laboratory via POCl3 -promoted cyclization reaction, and it is characterized by UV, FT-IR, and 1HNMR. Thiadiazoles have a heterocyclic nucleus that contains a five-member ring and nitrogen &amp; sulfur. Thiadiazoleheterocyclic nucleus is an important class for new biologically active drug development. Thiadiazoles have unique chemical properties and biological characteristics. Thiadiazole &amp; its derivatives have shown several pharmacological activities as antimicrobial, anti-inflammatory activity, antitubercular activity, antidiabetic activity, diuretic, antidepressant, and cytotoxic activity. Thiadiazole shows high energy against E. coli, gram-negative bacteria. It shows good antifungal activity against Aspergillus and Candida. However, the wide range of therapeutic values of 1,3,4-thiadiazole has encouraged us to do advanced research on it. This article is a review of the series of 2-amino-5-(substituted phenyl)-1,3,4thiadiazole. Thiadiazoles ; Biological activity ; Antifungal ; Ring (chemistry) ; Drug ; Antimicrobial Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Synthesis and Biological Evaluation
Authors: Marios Zingiridis | Danae Papachristodoulou | Despoina Menegaki | Konstantinos G. Froudas | Constantinos G. Neochoritis
Source: Beilstein Journal of Organic Chemistry (article, 2025-01-24)
Field: Chemistry — Organic Chemistry

Heteroannulations of cyanoacetamide-based MCR scaffolds utilizing formamide C1 chemistry has a central role in the efficient utilization of single-carbon molecules, contributing significantly to sustainability, innovation and economic growth across various sectors. In this study, we present an efficient and rapid method for synthesizing a variety of heteroannulated pyrimidones using cyanoacetamide-based multicomponent reaction (MCR) chemistry. By utilizing specific MCR-based scaffolds as precursors and employing the abundant and inexpensive formamide as a C1 feedstock under neat conditions, we were able to efficiently access substituted thieno-, quinolino- and indolopyrimidones without the need of column chromatography. Further, a single-crystal X-ray structure was obtained, revealing certain geometrical features. Chemistry ; Formamide ; Cyanoacetamide ; Strecker amino acid synthesis ; Raw material ; Combinatorial chemistry ; Biochemical engineering ; Organic chemistry ; Enantioselective synthesis ; Catalysis Multicomponent Synthesis of Heterocycles ; Synthesis and Biological Evaluation ; Carbon dioxide utilization in catalysis
Authors: Marharyta Kosiuha | Anzhela Karapetyan | Olivier Charron | Christophe Meyer | Phannarath Phansavath | Virginie Ratovelomanana‐Vidal
Source: Synthesis (article, 2025-08-12)
Field: Chemistry — Inorganic Chemistry

Recent Progress and Applications of Asymmetric Hydrogenation and Transfer Hydrogenation through Dynamic Kinetic Resolution Abstract Given the growing demand for enantiomerically enriched compounds, the design of efficient, atom-economical, and sustainable synthetic strategies for the preparation of chiral alcohols and amines remains a critical objective in modern chemistry. This short, updated review highlights recent advances in homogeneous asymmetric catalysis employing transition-metal complexes in asymmetric hydrogenation (AH) and transfer hydrogenation (ATH) of ketones and imines under dynamic kinetic resolution (DKR) conditions to access these important building blocks. These methods enable the simultaneous formation of multiple stereogenic centers and have been significantly expanded through the development of novel catalytic systems and their application to previously unexplored classes of substrates. Chemistry ; Kinetic resolution ; Transfer hydrogenation ; Kinetic energy ; Asymmetric hydrogenation ; Combinatorial chemistry ; Enantioselective synthesis ; Organic chemistry ; Catalysis ; Ruthenium Asymmetric Hydrogenation and Catalysis ; Surface Chemistry and Catalysis ; Catalysis for Biomass Conversion