jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Qingying Liu | Xixi Hou | Mingyue Tian | Baoyu He | Jingjing Guo | Yajie Guo | Jianxue Yang
Source: Frontiers in Pharmacology (article, 2025-06-13)
Field: Chemistry — Organic Chemistry

Mechanistic Insights and Anti-cancer Activity of 2H-benzo[b][1,4]oxazin-3(4H)-one Linked 1,2,3-Triazoles in Human Cancer Cells A series of 2H-benzo[b][1,4] oxazin-3(4H)-one derivatives linked to 1,2,3-triazoles were designed, synthesized, and evaluated for their anticancer activity in several human cancer cell lines, including A549 (lung), Huh7 (liver), MCF-7 (breast), HCT-116 (colon), and SKOV3 (ovary). Cell viability assays revealed that these compounds exhibited the most potent activity against A549 cells. Among them, compounds 14b and 14c demonstrated the strongest inhibitory effects, with IC<sub>50</sub> values of 7.59 ± 0.31 μM and 18.52 ± 0.59 μM, respectively. Flow cytometry analysis further confirmed that compounds 14b and 14c induced significant apoptosis. Additional studies showed that these compounds elevated reactive oxygen species (ROS) levels, which may contribute to apoptosis. Moreover, compounds 14b and 14c notably increased the number of dead cells while reducing viable cell counts. Western blot analysis indicated that these compounds could induce DNA damage and autophagy, which may play a key role in their anticancer effects. Apoptosis ; Flow cytometry ; Chemistry ; A549 cell ; Reactive oxygen species ; Cancer cell ; Cancer ; Molecular biology ; Cancer research ; Biochemistry ; Biology ; Genetics Synthesis and biological activity ; Synthesis and Biological Evaluation ; Click Chemistry and Applications
Authors: Srinivasa Rao Ganipisetty | Satyasree Nannapaneni | Sumanth Mullangi | Santhosh Kumar Ettaboina
Source: ChemistrySelect (article, 2025-12-01)
Field: Chemistry — Organic Chemistry

Microwave‐Assisted Synthesis and Structural Characterization of N‐Nitroso Tofacitinib: Janus Kinase Inhibitor ABSTRACT N‐Nitroso impurities have emerged as a critical concern in pharmaceutical development due to their potential genotoxic and carcinogenic risks, often interrupting clinical programs and affecting the quality of commercial drug products. In this study, a microwave‐assisted green synthetic approach was employed to efficiently generate N‐nitroso Tofacitinib, a key nitrosamine impurity associated with the Janus kinase (JAK) inhibitor Tofacitinib. The method enabled rapid conversion under mild conditions, offering a sustainable strategy for impurity synthesis. An extensive structural elucidation of the synthesized N‐nitroso Tofacitinib impurity (TCB Imp 2) namely 1‐((3R,4R)‐4‐methyl‐3‐(methyl(7H‐pyrrolo[2,3‐d]pyrimidin‐4‐yl)amino)piperidin‐1‐yl)‐3‐(nitroso‐l4‐azanylidyne)propan‐1‐one was carried out using advanced spectroscopic and spectrometric techniques 1D, 2D‐ 1 H NMR, 13 C NMR, 15 N NMR, infrared spectroscopy, and mass spectrometry. A key observation from this study is that nitrosation occurred selectively at the nitrile‐derived side chain rather than at the pyrrolic nitrogen of the core heterocycle, providing new insight into the reactivity and formation pathways of N‐nitrosamine drug substance–related impurities (NDSRIs) in Tofacitinib. Additionally, two other potential N‐nitroso impurities of Tofacitinib were synthesized and fully characterized, expanding the impurity knowledge base. This work enhances mechanistic understanding of nitrosation behavior in Tofacitinib, supports regulatory compliance, and provides high‐quality reference standards for impurity profiling within the generic pharmaceutical industry. Tofacitinib ; Impurity ; Janus kinase inhibitor ; Characterization (materials science) ; Drug discovery ; Drug Click Chemistry and Applications ; Microwave-Assisted Synthesis and Applications ; Quinazolinone synthesis and applications
Authors: J.C. Chen | Jing Li | Xiaofan Lin | Yan-Ping Li | Jian-Lin Shen | Ao-Qiu Chen | Qi Zou | Jianghong Luo | Xiaoyin Wang
Source: Journal of Food Biochemistry (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Transcriptomic and Proteomic Analyses Reveal the Anti–Ovarian Cancer Activity of Lotus Seedpod Polysaccharide on SKOV3 Cells via RIPK1/RIPK3/MLKL Pathway This study aimed to investigate the anti–ovarian cancer activity of lotus seedpod polysaccharide (LSP) on human ovarian cancer SKOV3 cells and the relevant molecular mechanisms. The toxicity of LSP was also assessed in normal mice. The results showed that LSP inhibited SKOV3 proliferation and induced cell apoptosis. Transcriptomic and proteomic analyses indicated that LSP induced significant changes in gene and protein expressions, and their combined analysis showed necroptosis as one of the main pathways, which was confirmed by Hoechst 33342/PI double staining and western blot analysis. Moreover, LSPs significantly upregulated the protein expressions of RIPK1, phospho‐RIPK1, RIPK3, phospho‐RIPK3, MLKL, phospho‐MLKL, TNFRSF1A, FTH1, and FTL. Meanwhile, LSP increased ΔΨm loss and the ROS level in SKOV3 cells. Furthermore, LSP showed no acute toxicity to normal mice in the dose range of 50–450 mg/kg·bw. These results suggest that LSP is a safe active ingredient that exerts anti–ovarian cancer activity in SKOV3 cells by inhibiting proliferation, inducing cell apoptosis, and inducing necroptosis via the RIPK1/RIPK3/MLKL pathway. These findings are helpful to the application of LSP in anti–ovarian cancer and the high‐value utilization of lotus seedpod resources. Transcriptome ; Lotus ; Cancer cell ; Downregulation and upregulation ; Western blot ; Cancer ; Necroptosis ; Cell growth Chromatography in Natural Products ; Proteoglycans and glycosaminoglycans research ; Phytochemical Studies and Bioactivities
Authors: Xixi Hou | Yajie Guo | Xi Wang | En Gao | Jianxue Yang
Source: Frontiers in Pharmacology (article, 2025-08-15)
Field: Chemistry — Organic Chemistry

2H-1,4-Benzoxazin-3(4H)-one linked 1,2,3-triazole derivatives and their study on inducing DNA damage in tumor cells This study explores the anticancer potential of rigid planar compounds capable of intercalating into tumor cell DNA, thereby inducing DNA damage and subsequent cell death. A novel series of compounds (<b>c1-c20</b>) were synthesized using 2<i>H</i>-1,4-benzoxazin-3(4<i>H</i>)-one as the planar core structure, with 1,2,3-triazole groups introduced at the 7-position. Biological evaluation across multiple human tumor cell lines revealed that several c-series compounds exhibited notable inhibitory activity against Huh-7 liver cancer cells, with IC<sub>50</sub> values of 28.48 μM (<b>c5</b>), 32.60 μM (<b>c14</b>), 31.87 μM (<b>c16</b>), and 19.05 μM (<b>c18</b>). Mechanistic studies indicated that these compounds effectively induced DNA damage, as evidenced by the upregulation of γ-H2AX, and triggered apoptosis via increased caspase-7 expression. Moreover, enhanced LC3 expression and autophagosome formation suggested the activation of autophagy pathways. The observed biological activities are likely attributed to the rigid planar configuration of the molecules, which facilitates DNA intercalation. Collectively, these results highlight the potential of these synthesized compounds as promising lead candidates for the development of novel therapeutic agents against liver cancer. Importantly, acute toxicity studies in mice demonstrated that these compounds possess favorable safety profiles, further supporting their potential for future preclinical development. Apoptosis ; DNA damage ; Chemistry ; Autophagy ; DNA ; Intercalation (chemistry) ; Programmed cell death ; Cell culture ; Cancer research ; Cell biology ; Biochemistry ; Biology ; Genetics Quinazolinone synthesis and applications ; Phenothiazines and Benzothiazines Synthesis and Activities ; Synthesis and Biological Evaluation
Authors: Gholap Rutuja Jalandar | Dhobale Sushmita Suresh | Khutal Tejaswinee Digambar | L. PRAKASH
Source: International Journal of Pharmacy and Pharmaceutical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Synthesis, characterization and antimicrobial activity of sulphonamide derivative from phenyl thiourea The synthesis and characterization of sulphonamide derivatives have gained significant attention due to their promising antimicrobial properties. In this study, we explore the reaction between P-acetamido benzene sulphonamide and phenyl thiourea, aiming to design and synthesize compounds with enhanced bioactivity. The synthesized compounds are then characterized using various techniques such as Fourier-transform infrared (FTIR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy and mass spectroscopy to confirm their molecular structure. The antimicrobial potential of the synthesized compounds will be tested against a range of bacterial strains using standard methods like minimum inhibitory concentration (MIC) assays. In order to find new, powerful antimicrobial drugs, the results will be examined to ascertain the relationship between chemical structure and antibacterial activity. We have examined the biological consequences of several sulfonamide derivatives, both contemporary and historical, as well as some developments in effective synthesis processes for specific sulfonamide kinds. In order to find new, powerful antimicrobial drugs, the results will be examined to ascertain the relationship between chemical structure and antibacterial activity. This study emphasizes the potential of sulphonamide derivatives in the creation of novel antibacterial drugs and offers a novel method for their manufacture. Thiourea ; Antimicrobial ; Derivative (finance) ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Business Synthesis and biological activity ; Organic and Inorganic Chemical Reactions ; Structural and Chemical Analysis of Organic and Inorganic Compounds
Authors: Vasily G. Panferov | Nadezhda A. Byzova | К. Б. Шумаев | Änatoly V. Zherdev | Boris B. Dzantiev
Source: Nanomaterials (article, 2025-12-04)
Field: Materials Science — Materials Chemistry

Tetrametallic Au@Ag-Pd-Pt Nanozyme with Surface-Exposed Active Sites for Enhanced Catalytic Activity Metal nanoparticles (NPs) with enzyme-mimicking activities, known as nanozymes, are being actively explored for biomedical and analytical applications. Enhancing their catalytic activity and metal utilization efficiency is crucial for advancing these technologies. Here, we report an aqueous-phase, room-temperature synthesis of tetra-metallic Au@Ag-Pd-Pt NPs that exhibit superior peroxidase-like activity compared to their mono-, bi-, and trimetallic counterparts. The synthesis involves a sequential, seed-mediated approach comprising the formation of Au NP seeds, the overgrowth of a Ag shell, and the galvanic replacement of Ag with Pd and Pt ions. We systematically investigated the effects of the Au core diameter (15, 40, 55 nm), Ag precursor concentration (50-400 µM), and the Pd-to-Pt ratio on the optical and catalytic properties. By changing the particle composition, we were able to tune the absorbance maximum from 520 nm to 650 nm while maintaining high extinction coefficients (10<sup>9</sup>-10<sup>10</sup> M<sup>-1</sup>cm<sup>-1</sup>) comparable to that of the initial Au nanoparticles. Mapping of chemical element distributions in the nanoscale range confirmed a core-shell-shell architecture with surface-enriched Pd and Pt. This structure ensures the surface-exposed localization of catalytically active atoms, yielding a more than 10-fold improvement in specific peroxidase-like activity while utilizing up to two orders of magnitude less Pt and Pd than bimetallic particles. The synthesized NPs thus combine high catalytic activity with tunable optical properties, making them promising multifunctional labels for biosensing. Bimetallic strip ; Catalysis ; Absorbance ; Nanoparticle ; Metal ; Galvanic cell ; Bimetal Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Maryna Stasevych | Mykhailo Hoidyk | Olexandra Roman | Roksolana Konechna | Andriy Karkhut | Andrii Lozynskyi | Svyatoslav Polovkovych | Roman Lesyk
Source: ScienceRise Pharmaceutical Science (article, 2025-08-30)
Field: Chemistry — Organic Chemistry

Structural-fragment analysis of active pharmaceutical ingredients of antiepileptic drugs in group N03A of the Ukrainian pharmaceutical market and their pharmacophoric features Epilepsy affects approximately 50 million people globally, with one-third of patients remaining resistant to available therapies, emphasizing the need for new and safer anticonvulsants. Although fragment-based and in silico approaches are effective for drug discovery, a unified structural analysis of antiepileptic APIs on the Ukrainian market remains unexplored. The aim of the study. To analyze 16 antiepileptic APIs registered in Ukraine using fragment-based methods to identify shared pharmacophoric features, structural similarities, and correlations between structural fragments and ADME properties (including drug-likeness patterns for structure-property insights) as a basis for rational anticonvulsant design. Materials and methods. Data were collected from the State Register of Medicinal Products of Ukraine and Compendium (June 2025) using ATC code N03A. Literature review used PubMed, PubChem, DrugBank, Scopus, Elicit, and ResearchRabbit. Structural analysis was performed using Python libraries. Results. The study classified 16 active pharmaceutical ingredients (APIs) into structural clusters (e.g., barbiturates, dibenzazepines, amino acid derivatives) based on Tanimoto similarity coefficients and ECFP4 molecular fingerprints. Commonly identified fragments included carbonyl, amino, amide, carboxyl groups, and aromatic rings. ADME profiling revealed consistent relationships between structural features and physicochemical properties: high lipophilicity in benzodiazepines and good absorption characteristics in gabapentinoids. This analysis was performed to identify structure-dependent ADME patterns, providing a basis for fragment-based design of novel anticonvulsants. Conclusions. Despite chemical diversity, the analyzed APIs exhibit shared spatial pharmacophore arrangements with recurring groups supporting activity at NaV, CaV, GABA-A, SV2A, and GABA-T. ADME profiling and structure–property correlations provide a basis for pharmacophore fragment modelling and CNS-oriented fragment-library design to enable rational discovery. Future design should leverage the identified pharmacophoric fragments to build multitarget molecules within a CNS ADME window Ukrainian ; Fragment (logic) ; Chemistry ; Pharmacology ; Antiepileptic drug ; Epilepsy ; Stereochemistry ; Business ; Combinatorial chemistry ; Medicine ; Computer science Chemical synthesis and pharmacological studies ; Chemical Reactions and Isotopes
Authors: Huajian Yu | Zhenghan Zhang | Jian Li | Salvador R. G. Balestra | Zihao Gao | Miguel Á. Camblor
Source: Journal of Materials Chemistry A (article, 2025-12-18)
Field: Chemistry — Inorganic Chemistry

Unexpected phase selectivity in germanosilicate zeolite synthesis: discovery and structure of HPM-18, a novel stable d4r-containing structure Discovery of the new HPM-18 reveals an unexpected phase selectivity change in germanosilicate zeolites with double four-ring units. Selectivity ; Phase (matter) ; Zeolite ; X-ray crystallography ; Crystal structure Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Chemical Synthesis and Characterization
Authors: Canling Cheng | Lei Hou | Xuli Tang | Guoqiang Li
Source: Marine Drugs (article, 2025-09-28)
Field: Materials Science — Materials Chemistry

Structural Elucidation and Antiviral Activity Evaluation of Novelly Synthesized Guaiazulene Derivatives A series of guaiazulene derivatives were efficiently synthesized by one-step reaction using guaiazulene as the substrate. Their structures were fully characterized by comprehensive spectroscopic methods, and their antiviral activities against influenza A (H1N1) virus were evaluated. Compounds <b>2b</b>, <b>2d</b>, <b>2e</b>, <b>2f</b>, <b>3a</b>, and <b>3b</b> exhibited significant anti-influenza activity, with IC<sub>50</sub> values of 89.03 µM, 98.48 µM, 78.38 µM, 108.20 µM, 50.96 µM, and 56.09 µM, respectively. Ribavirin was used as a positive control (IC<sub>50</sub> = 130.22 µM). Ribavirin ; Chemical synthesis ; Virus ; Influenza A virus ; Structure–activity relationship ; Orthomyxoviridae Photochromic and Fluorescence Chemistry ; Molecular Sensors and Ion Detection ; Synthesis and biological activity
Authors: Ana Blanco | Gustavo Lou | Alba Pensado‐López | Aldo Ummarino | Fernando Torres-Andón | José Crecente‐Campo | Marı́a José Alonso
Source: Research Square (preprint, 2025-06-25)
Field: Materials Science — Surfaces, Coatings and Films

Controlled Co-delivery of Anti-inflammatory Drugs from Bilayer Polymer Films Coating a Meniscus Implant Coating ; Meniscus ; Bilayer ; Implant ; Materials science ; Biomedical engineering ; Nanotechnology ; Medicine ; Chemistry ; Surgery ; Optics ; Membrane ; Physics Polymer Surface Interaction Studies ; Advanced Drug Delivery Systems ; Silk-based biomaterials and applications
Authors: Rafat M. Mohareb | Maher H. Helal | Somiya Melad Hassan Shaloof | Amira Elsayed Mahmoud Abdallah
Source:  (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

MULTI-COMPONENT SYNTHESIS OF HETEROCYCLIC FUSED PYRAZOLE SYSTEMS BASED ON 1,3-DIMETHYL PYRAZOL-5(4H)-ONDERIVATIVES AND THEIR ANTIPROLIFERATIVE EVALUATIONS The multi-component reactions of 1,3-dimethyl pyrazol-5(4H)-one derivatives with different chemical reagents was illustrated through the preparation of novel heterocyclic fused pyrazole systems. A series of 42 novel fused pyrazole derivatives were synthesized through the multicomponent reactions. The new fused systems were thieno[3,2-c]pyrazole, pyrazolo[3,4-d]thiazole, pyrano[2,3-c]pyrazole, chromeno[2,3-c]pyrazole, benzo pyrano indazole and benzo chromeno indazole. The biological activity were evaluated for about 40 novel compounds as antiproliferative agents against six cancer cell lines and the results illustrated that compounds 5a, 5b, 7a, 7b, 9c, 9d, 9h, 9i, 11c, 11d and 18b were the most active compounds towards all the cancer cell lines used. Also, compounds 5c, 9g, 11a, 13b, 17a, 17d, 18a and 20b revealed high activity against the tested cancer cell lines. Foretinib was used as a standard reference drug in the evaluations. Moreover, the c-Met enzymatic activity and PC-3 inhibition were evaluated for all the prepared compounds. Pyrazole ; Indazole ; Cancer cell lines ; Chemical synthesis ; Cell culture ; Biological activity ; Reagent ; Cancer cell Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Khutal Tejaswinee Digambar | Gaikwad Shital Dnyaneshwar | Abhang Archana Krushna | Bhand Abhijit Dilip | Gholap Rutuja Jalandar | D. Suresh
Source: International Journal of Pharmacy and Pharmaceutical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Synthesis, characterization and antimicrobial activity of 4-aminobenzenesulphonamide derivative by using phenylhydrazine Phenylhydrazine was used in condensation processes to create 4-aminobenzenesulfonamide derivatives. In order to produce new sulfonamide-based molecules with possible biological activity, the synthesis was conducted under carefully monitored circumstances. The amino group of 4-aminobenzenesulphonamide combines with phenylhydrazine in this nucleophilic substitution process to produce a triazene-linked sulphonamide product. The suggested chemical structures were confirmed by characterising the synthesised compounds using a variety of spectroscopic techniques, such as mass spectrometry, nuclear magnetic resonance (¹H NMR and ¹³C NMR), and Fourier Transform Infrared Spectroscopy (FT-IR). Using the disc diffusion method, the derivatives&#39; antibacterial activity was assessed against a panel of strains of both bacteria that are both Gram-positive and Gram-negative, in addition to fungi. Significant antibacterial activity was shown by a number of derivatives, some of which had effects that were on par with or better than those of conventional antibiotics. According to these results, adding phenylhydrazine moieties to sulfonamide frameworks increases their antibacterial effectiveness and presents a viable path for the creation of novel medicinal medicines. Phenylhydrazine ; Antimicrobial ; Derivative (finance) ; Chemistry ; Characterization (materials science) ; Combinatorial chemistry ; Organic chemistry ; Business ; Nanotechnology ; Materials science Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis of Tetrazole Derivatives
Authors: Andreas Greulich | M. Trisha C. Ang | D. Castillo | Brigitte Pawletta | Stefan Hupke | Büşra Nur Gür | Isabell Muth | Anna Zens | Ursula Bilitewski | Matthias Bierenstiel | Sabine Laschat
Source: New Journal of Chemistry (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Upgrading the ferribactin pre-chromophore – synthesis, modification and polymerization Targeting bacterial iron homeostasis to combat antibiotic resistance, l -tyrosine and l -DOPA-derived siderophore-mimetic polymers were synthesized via RAFT polymerization. Both monomers and polymers showed species-dependent antimicrobial activity. Polymerization ; Polymer ; Monomer ; Antimicrobial ; Reversible addition−fragmentation chain-transfer polymerization Antimicrobial agents and applications ; Biopolymer Synthesis and Applications ; Bacterial Genetics and Biotechnology
Authors: Chuanqi Pan | G.Q. Di | Xiaoze Du | Di Xu | Baozhong Zhang
Source: Nano Research (article, 2025-11-11)
Field: Materials Science — Materials Chemistry

Sub-nano clusters: Advanced catalysts for low-temperature CO and volatile organic compounds catalytic oxidation Effective control of gas-phase pollutants (volatile organic compounds and CO) is critical to human health and the ecological environment. Catalytic oxidation is one of the most promising technologies for achieving efficient volatile organic compounds and CO emission control. The sub-nano cluster catalyst can not only provide catalytic sites with multiple metal atoms, but also maintain full utilization efficiency. Almost all metal atoms in highly dispersed clusters can be used for adsorption and conversion of reactants. Recently, various types of sub-nano clusters, including sub-nano cluster oxides, have been developed and demonstrated excellent performance in low-temperature gas-phase pollutants combustion. In this mini-review, we systematically summarize the structure, physicochemical properties, characterization, and applications of sub-nano cluster catalysts in catalytic oxidation of CO, methane, propane, propylene, toluene and its derivatives, formaldehyde and chlorinated volatile organic compounds. Finally, we have analyzed and discussed the problems and challenges faced by sub-nano cluster catalysts in both basic research and practical applications, providing a scientific basis for the design, synthesis, and application of efficient heterogeneous catalysts for CO and VOCs oxidation. Catalysis ; Catalytic oxidation ; Pollutant ; Toluene ; Formaldehyde ; Cluster (spacecraft) ; Adsorption Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Chemical and Physical Properties of Materials