jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pinyada Pho-on | Sangkab Sudsaward | Piriya Luangwattananun | Aussara Panya | Chutamas Thepmalee | Mutita Junking | Eakkaluk Wongwad | K Ingkaninan | Pattareeya Sereesantiwong | Warintorn Wongho | Pa-thai Yenchitsomanas | Sasiprapa Khunchai
Source: Trends in Sciences (article, 2025-11-01)
Field: Chemistry — Organic Chemistry

Aquilaria Crassna Pierre Ex Lecomte Leaf Extract Induces Apoptosis and Immunogenic Cell Death in Breast Cancer Cells, Enhancing Anti-Tumor Effects of Dendritic Cells Aquilaria crassna (A. crassna) Pierre ex Lecomte, commonly known as agarwood, is traditionally used in medicinal preparations. Previous studies suggest anti-cancer properties in A. crassna leaf extract but the mechanisms and its involvement in immunogenic cell death (ICD) remain unexplored. This study investigates the impact of A. crassna Pierre ex Lecomte leaf extract (AE) on anti-cancer activity, specifically inducing ICD in triple-negative breast cancer (TNBC), and enhancing dendritic cell (DC) anti-tumor effects. A. crassna water extract underwent HPLC analysis. TNBC cells (MDA-MB-231) and non-tumorigenic epithelial cell lines, fibrocystic disease, (MCF-10A) were treated with different concentrations of AE for cytotoxicity testing by MTT assay. To assess ICD induction, danger-associated molecular patterns (DAMPs) including ectoCRT, secreted ATP, and HMGB1 were measured through staining, ATP bioluminescence, immunoblotting, and ELISA, respectively. AE-treated cells and DAMP-containing supernatants were administered to monocyte-derived DCs, evaluating impact on DC immunophenotype, maturation, and phagocytosis via flow cytometry. HPLC analysis identified AE compounds: iriflophenone 3,5-C-β-D-diglucoside, iriflophenone 3-C-β-D-glucoside, mangiferin, and genkwanin 5-O-β-primevoside (concentrations: 4.80, 1.04, 4.54 and 0.18 %w/w). MDA-MB-231 treated with AE exhibited ICD induction, evident in increased ectoCRT, secreted ATP, and HMGB1 levels. DCs exposed to AE-treated cells and DAMP-containing supernatant displayed enhanced phagocytic activity and maturation, with elevated CD86, CD80, CD83, and HLA-DR expression. In conclusion, AE exhibits immunomodulatory potential by inducing ICD in TNBC, suggesting therapeutic applications for its anti-cancer effects and a promising role in cancer immunotherapy. HIGHLIGHTS The first study demonstrates the significance of AE in inducing immunogenic cell death (ICD), evidenced by the heightened expression of 3 key hallmarks of danger-associated molecule patterns (DAMPs): ectoCRT, secreted ATP, and HMGB1, in the TNBC model. AE-induced ICD or conditions expressing DAMPs enhance the maturation and phagocytic function of dendritic cells (DCs). This study provides the novel anti-tumor activity and immune-activating effect of AE and suggests the potential development of AE as a dietary complementary or alternative treatment for anti-tumor purposes in the future. GRAPHICAL ABSTRACT Immunogenic cell death ; Programmed cell death ; Apoptosis ; Flow cytometry ; Phagocytosis ; Cytotoxicity ; HMGB1 ; Dendritic cell ; T cell Wood and Agarwood Research ; Ginger and Zingiberaceae research ; Mangiferin and Mango Extracts
Authors: Shaoli Fang
Source: Applied and Computational Engineering (article, 2025-09-24)
Field: Materials Science — Polymers and Plastics

Research Progress on Polymer Conductive Films High-performance polymer materials, with their inherent high conductivity, excellent mechanical flexibility, environmental sustainability, and low processing costs, have demonstrated unparalleled advantages in the development of new conductive composite films and have become a research hotspot in the field of functional materials. This paper focuses on the application of conductive polymer membranes in advanced electronic devices and proton exchange membrane fuel cells. It provides a systematic review of charge transport mechanisms, preparation techniques, and functionalization approaches for conductive polymer materials. The discussion centers on preparation technologies such as electrochemical synthesis and chemical synthesis, detailing the application progress of these materials.Finally, the paper explores the future research prospects of conductive polymer composite films and their potential integration with artificial intelligence technology. Conductive polymer ; Electrical conductor ; Polymer ; Composite number ; Surface modification ; Electrically conductive ; Membrane Conducting polymers and applications
Authors: Salib Gad
Source: International Journal of Chemical Studies (article, 2025-09-01)
Field: Materials Science — Materials Chemistry

Organic framework pathway to diamond synthesis through a theoretical design approach Conventional synthetic diamond production is dominated by high-pressure high-temperature (HPHT) and chemical vapor deposition (CVD) methods, both of which require diamond seeds or nucleation centers to initiate growth [1-4]. While these strategies are mature and scalable, their reliance on seed crystals limits innovation in designing new nucleation pathways. In this theoretical work, we propose a seed-independent synthetic route that uses organic chemistry to pre-assemble diamondoid-like sp³ frameworks capable of nucleating diamond growth. The designed pathway begins with the condensation of tetrachloromethane (CCl?) and cyclobutane under elevated temperature and pressure, eliminating HCl and generating a pentacyclic pyramido-pentane intermediate (C?H?). Through successive ring fusions and rearrangements, the framework evolves toward a decacyclic octahedral “hexane” (C?) cage, whose local bonding geometry closely resembles the octahedral coordination of diamond’s cubic lattice [5-7]. Such molecular architectures are reminiscent of diamondoids and can act as pre-organized, atomically precise nuclei [8-10]. Diamond ; Nucleation ; Chemical vapor deposition ; Diamondoid ; Octahedron ; Diamond cubic ; Condensation ; Cyclobutane Diamond and Carbon-based Materials Research ; Electronic and Structural Properties of Oxides ; Radioactive element chemistry and processing
Authors: Ariadni Geballa-Koukoula | Iuliia Stroganova | Hannah Willenberg | Kevin Hes | Emily Kempa | Perdita E. Barran | Aigars Piruska | Wilhelm T. S. Huck | Anouk M. Rijs
Source: ChemRxiv (preprint, 2025-08-25)
Field: Chemistry — Spectroscopy

Tiny Droplets, Large Insights: Studying Peptide Aggregation with Droplet-based Microfluidics Hyphenated with Ion Mobility Mass Spectrometry Peptide and protein aggregation is a hallmark of numerous neurodegenerative diseases. However, the structural characterization of oligomeric intermediates remains challenging due to their low abundance, heterogenic nature, and the complexity of coinciding and transient reaction networks. Confining reactions to microenvironments, such as picoliter droplets in droplet-based microfluidics (DBMF), simplifies these networks and thereby enabling high-throughput analysis and controlled reaction kinetics. This study explores the integration of DBMF with ion mobility mass spectrometry (IM-MS) to probe aggregation kinetics in droplets. We address key technical challenges, including interference from the dispersed phase, surfactant, and DBMF device material, and we present optimization strategies for droplet generation, and surfactant concentration, to reduce contamination. Furthermore, we investigate instrumentation-based influences on ionization to improve signal stability. Using model peptides, bradykinin, leucine-enkephalin, and the aggregation-prone segment Ac-PHF6-NH₂ from the tau protein, we demonstrate the successful development of a sensitive method. Additionally, using the Ac-PHF6-NH₂ peptide, oligomeric transient species were probed and characterized by their IM and m/z values. This work demonstrates the potential of DBMF-IM-MS to study peptide aggregation in confined environments, providing insights into the formation of oligomeric species and laying the groundwork for studies on larger proteins and the development of therapeutic agents targeting aggregation using multi-channel devices. Ion-mobility spectrometry ; Microfluidics ; Mass spectrometry ; Chemistry ; Peptide ; Ion ; Nanotechnology ; Chromatography ; Analytical Chemistry (journal) ; Materials science ; Organic chemistry ; Biochemistry Mass Spectrometry Techniques and Applications
Authors: Yumi Zuhanis Has-Yun Hashim | Manar Eissa | Phirdaous Abbas | Nurhusna Samsudin | Nor Malia Abd Warif
Source: Asia-Pacific Journal of Molecular Biology and Biotechnology (article, 2025-12-05)
Field: Chemistry — Organic Chemistry

Potential therapeutic targets of Aquilaria malaccensis leaf extract: A network pharmacology approach Agarwood has been extensively studied for its potential as an anti-inflammatory and anti-cancer agent. However, there is no consensus on the mechanisms of action due to variations in empirical settings. Network pharmacology, which integrates big data and artificial intelligence, offers a systematic means to elucidate compound–gene–pathway interactions. This study employed network pharmacology to catalogue the molecular interactions of Aquilaria malaccensis aqueous leaf extract with an emphasis on anti-inflammatory and immunomodulatory activities. A total of 78 bioactive compounds were identified, of which seven key compounds—mangiferin, genkwanin, aquisiflavoside, luteolin, 3’-hydroxygenkwanin, sakuranetin, and velutin—were highlighted as potential modulators of inflammatory responses. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses revealed 158 related pathways, with 138 significantly enriched. Among the top-ranked pathways, the atherosclerosis pathway and proteoglycans in cancer pathway were notably associated with inflammation and tumour progression. Furthermore, eight overlapping genes (AKT1, CCND1, CXCL12, EGFR, MMP9, NFKB1, TGFB1, TNF) were identified as potential therapeutic targets. Collectively, these findings illustrate how A. malaccensis compounds may modulate the molecular cross-talk between inflammation and cancer, providing a foundation for the development of nature-based therapies for inflammatory disorders and cancer. KEGG ; Gene ; Signalling pathways ; Gene ontology ; Mechanism of action ; Cancer Wood and Agarwood Research ; Mangiferin and Mango Extracts ; Ginger and Zingiberaceae research
Authors: Lara Al Hajj | Kasim Abdu Nasidi | Airemwen Collins Ovenseri | Emmanuel Mshelia Halilu
Source: Journal of Phytomolecules and Pharmacology (article, 2025-06-11)
Field: Materials Science — Materials Chemistry

Nanoparticle mediated gene therapy for Alzheimer’s disease Alzheimer's disease (AD) is a neurological illness that is gradual and irreversible, characterized by cognitive impairment and memory loss.Although amyloid plaque deposition has been found to be the most prevalent AD pathology, Alzheimer's dementia is also closely linked to increased acetylcholinesterase activity, reactive oxygen species, and excessive buildup of phosphorylated or total tau proteins.Numerous treatment strategies that aim to address these pathogenic pathways have not succeeded in preclinical or clinical trials, in part because of the existing regimens' low drug half-life, poor cell and blood-brain barrier penetration, and restricted bioavailability.Nanoparticle (NP)-mediated drug delivery methods are superior options because they increase drug solubility and bioavailability.Drug efficacy is also increased by NPs-mediated strategies, which enable targeted drug delivery and multiple drug loadings.However, some NPs have the potential to cause acute toxicity that damages tissue and cellular architecture, hence it is important to choose NP materials carefully.The recent NPs-mediated investigations that detect, classify, and cure afflicted brain diseases in order to take advantage of different pathological mechanisms of AD are compiled in this review.We also discuss about the future elements and drawbacks of specific NP-based deliveries.This study was performed via a systematic literature search in databases such as PubMed, Scopus, and ScienceDirect, utilizing keywords including "Alzheimer's disease," "nanoparticles," "drug delivery," and "gene therapy," concentrating on papers published from 1994 to 2024.We aggregated contemporary NP-based methodologies for the detection, classification, and treatment of AD by utilizing several pathogenic processes.Ultimately, we examined the existing constraints and prospective development of NP-mediated therapeutics. Disease ; Genetic enhancement ; Medicine ; Gene ; Biology ; Genetics ; Internal medicine Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Anesthesia and Neurotoxicity Research
Authors: Zakia Subhan | Niaz Ali | Abid Ullah | Wajid Ali | Muhammad Nabi | Ismail Shah
Source: Biomolecules (article, 2025-04-23)
Field: Chemistry — Analytical Chemistry

New Lead Schiff Bases Predominantly Mediate Vasorelaxant Activity Through α1 Receptor Blocking Activity Schiff bases synthesized in our laboratory have demonstrated pain-relieving effects through both peripheral and central nervous system pathways. Considering that centrally acting analgesics often affect the muscle tone of the gastrointestinal tract (GIT) and related deep internal organs, this study was conducted to examine potential relaxant effects on blood vessels and GIT smooth muscles. The possible relaxant effects of Schiff bases (SB1 and SB2) on isolated rabbit aortic strips were evaluated. The experiments involved assessing their impact on contractions induced by 80 mM potassium chloride (KCL) and 1 µM norepinephrine (NE). Norepinephrine concentration response curves (N. ECRCs) were constructed in the absence and presence of three different concentrations of SB1 and SB2, using N. ECRCs as a negative control. Terazosin served as a standard α1 receptor blocker. Docking studies were employed to validate the mechanism of action for SB1 and SB2. The study outcomes suggest that SB1 is more potent than SB2, demonstrating lower EC<sub>50</sub> values for NE-induced contractions in intact (5.50 × 10<sup>-5</sup> ± 2.23 M) and denuded (5.81 × 10<sup>-5</sup> ± 3.80 M) aortae. For NE-induced contractions, SB1 showed percent relaxation values of 48% and 41% in intact and denuded aortae, respectively. In comparison, SB2 exhibited values of 82.5% and 74%, showing that SB1 is more efficacious than SB2. The rightward shift of N. ECRCs for both SB1 and SB2 confirms their inhibition of α1 receptors. Additive effects of SB1 and SB2 were seen in the presence of verapamil (<i>p</i> < 0.0001). Docking analysis revealed that the compounds can properly bind to the target receptor Gq 1D (P25100). Findings show that both Schiff base SB1 and SB2 produce significant (<i>p</i> < 0.05) vasorelaxation via the α1 receptor blocking mechanism. Chemistry ; Verapamil ; Potassium ; Receptor ; Pharmacology ; Chloride ; Internal medicine ; Endocrinology ; Medicine ; Biochemistry ; Calcium Analytical Methods in Pharmaceuticals ; Molecular Sensors and Ion Detection ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Soma Mandal | Rajat Choudhary | V Badireenath Konkimalla
Source: RSC Medicinal Chemistry (article, 2025-12-24)
Field: Chemistry — Organic Chemistry

Stereoselective design of amino acid bioconjugates: targeting strategies and physicochemical optimization Amino acid conjugates are progressively becoming popular as a potent tactic to enhance the pharmacological efficacy of drugs, especially in the areas of cancer and antimicrobial therapy. By taking advantage of the intrinsic biological attributes of amino acids, their conjugates facilitate drug stability, selective accumulation, and enhanced therapeutic efficacies. In particular, the structural analogy of amino acids to physiological substrates enables these conjugates to use solute carrier transporters, commonly overexpressed in tumour cells, which allow for targeted and effective drug delivery. This review considers how amino acid properties like chirality, hydrophobicity and steric bulk can be modulated to maximize drug conjugates. We emphasize important design aspects, such as selection of linkers and coupling reagents, and how these have an impact on drug release and biodistribution. Specific focus is given to d-amino acid, which increases proteolytic stability and bioactivity for both anticancer and antimicrobial uses, and to l-amino acid, which is responsible for receptor recognition, metabolic compatibility and amino acid decorated nanoparticle formulation. The existing drawbacks of antibody-drug conjugates (ADCs) and peptide-drug conjugates (PDCs) are immunogenicity, enzymatic degradation and poor tissue penetration. Amino acid conjugates provide a strong rationale with higher chemical versatility and potential for better pharmacokinetics and less toxicity. By harnessing the insights from chemistry, transporter biology and therapeutic design, this review presents a strategy for the creation of next-generation amino acid conjugates that bridge molecular accuracy to clinical utility. Amino acid ; Drug ; Conjugate ; Peptide ; Steric effects ; Biological activity ; Peptidomimetic ; Antimicrobial Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Synthesis of β-Lactam Compounds
Authors: Rui Chang | Yubing Pang | Juntao Ye
Source: Chinese Journal of Chemistry (article, 2025-11-18)
Field: Chemistry — Organic Chemistry

Borane Exchange Enables Photocatalytic Alkylation of Pyridylic C(sp <sup>3</sup> )−H Bonds with Olefins Comprehensive Summary Direct C(sp 3 )−H alkylation of alkylpyridines provides an efficient route to C(sp 3 )‐rich pyridine motifs, which are highly prevalent in pharmaceuticals and agrochemicals. While numerous ionic methods have been developed, they typically require strong bases, elevated temperatures, or pre‐functionalized substrates. To circumvent these limitations, photocatalytic methods relying on radical reactions have emerged, however, pre‐activation of the substrates is required or the olefin scope is limited. Here, we report a visible light photocatalytic strategy for pyridylic C(sp 3 )−H alkylation via in situ borane exchange between pyridine substrates and triphenylphosphine‐borane. This method operates under mild conditions, avoids the need for strong bases or metal catalysts, and accommodates both styrenes and unactivated olefins as coupling partners. Mechanistic studies revealed that borane exchange enhances the acidity of the C(sp 3 )−H bonds, thereby enabling rapid deprotonation to form a pyridylic carbanion intermediate. Subsequent single‐electron oxidation by the oxidized form of the photocatalyst ( PC ) then generates the key pyridylic radical intermediate, which adds to olefins to generate another carbon‐centered radical. Final hydrogen atom transfer from an arylthiol affords the desired product in good yields. Alkylation ; Photocatalysis ; Borane ; Olefin fiber ; Deprotonation ; Carbanion ; Pyridine ; Photoredox catalysis Radical Photochemical Reactions ; Organoboron and organosilicon chemistry ; Catalytic C–H Functionalization Methods
Authors: Pham Thu Bac | Nguyễn Mạnh Tuấn | Nguyễn Minh Đức | Trần Nhật Minh | Trần Hoàng Anh | Duc‐Vinh Pham | Nguyễn Nữ Huyền My | Nguyễn Công Trường
Source: Tạp chí Nghiên cứu Dược và Thông tin Thuốc (article, 2025-08-26)
Field: Chemistry — Organic Chemistry

Synthesis, Bioactivity Evaluation, and Molecular Docking Study of Novel 1-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl) urea derivatives as Anticancer Agents This study aims to design, synthesize, and evaluate novel 1-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl) urea derivatives based on a deguelin-truncated carboxamide scaffold as anticancer agents. Two novel urea derivatives were synthesized from the starting material 5-fluoro-2-nitrophenol through a six-step procedure. Two key amine intermediate compounds, an indazole and an E-stilbene derivative, were obtained before being condensed with phenyl (5-methoxy-2,2-dimethyl-2H-chromen-6-yl) carbamate to form the designed compounds XIa and XIb. The structures of the synthesized compounds were confirmed by spectroscopic methods, including ¹H-NMR, ¹³C-NMR, NOESY, IR, and Mass Spectrometry (MS). Purity was confirmed by thin-layer chromatography (TLC) and melting point analysis. An MTT assay was used to evaluate the cytotoxicity of XIa, XIb, and the parent compound NCT-58. Both XIa and XIb exhibited good anticancer activity against triple-negative breast cancer (MDA-MB-231) and non-small cell lung cancer (A549) cell lines, with IC₅₀ values ranging from 1.24 to 18.77 µM. Compound XIa was over six times more potent than NCT-58 against the A549 cell line and exhibited better anticancer activity than compound XIb in both tested cell lines. The molecular docking assay revealed that XIa and XIb fit well into the C-terminal domain of HSP90 in the same binding mode as NCT-58. Compound XIa showed a higher binding affinity to the C-terminal domain of HSP90 than NCT-58, with a binding energy of -7.12 kcal/mol. Both XIa and XIb satisfied the criteria outlined in Lipinski’s Rule of Five and Veber’s rule as NCT-58. Docking (animal) ; Chemistry ; Urea ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Medicine Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Ryusei Oketani | Kaisei Niibori | Hikaru Sotome | Yuki Nakamoto | Naohisa Hirao | Hirokazu Kadobayashi | Ryoya Kamiyama | Ichiro Hisaki
Source: ChemRxiv (article, 2025-09-01)
Field: Materials Science — Materials Chemistry

Pressure-induced fluorescence enhancement and highly sensitive color change of anthracene-introduced phenacene derivatives in solid state Exploring functionalities under high-pressure conditions represents a promising frontier in materials discovery. Because molecules in organic crystals form packing structures through weak intermolecular forces such as van der Waals interactions, their intermolecular distances can readily adjust in response to compression. In most luminescent π-conjugated molecules, this compression typically enhances nonradiative decay pathways, resulting in reduced emission intensity. Here, however, we report that applying pressure to single crystals of a phenanthrene-based derivative introduced with an anthracene unit yields an unusual pressure-induced emission enhancement up to about 1.5 GPa. Furthermore, as pressure increases to 3.5 GPa, the emission peak exhibits a large red shift, by 131 nm, corresponding to an exceptionally high-pressure sensitivity of 37.4 nm/GPa. This sensitivity is the largest value among molecular materials to date. Anthracene ; Fluorescence ; Solid-state ; Photochemistry ; Pressure sensitive ; Chemistry ; Materials science ; Nanotechnology ; Optics ; Physics ; Physical chemistry Luminescence and Fluorescent Materials ; Photochemistry and Electron Transfer Studies ; Porphyrin and Phthalocyanine Chemistry