jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Madira Coutlyne Manganyi | Jeffrey Lebepe | Nana Millicent Duduzile Buthelezi
Source: Frontiers in Natural Products (article, 2026-03-04)
Field: Chemistry — Organic Chemistry

Bridging ethnobotany and neuro-pharmacology: exploring South Africa’s indigenous plants for brain health South Africa’s extensive floral biodiversity and ethnobotanical history represent a vast, underexplored resource for neurology, with over 300 species traditionally used for CNS ailments like epilepsy, anxiety, and cognitive decline. This paper advocates for a multi-targeted therapeutic strategy as an essential alternative to the insufficient “one drug, one target” conventional approach, given that complex neurological disorders are multifactorial, involving issues like neurotransmitter imbalance, neuroinflammation, and oxidative stress. Plant extracts, rich in bioactive compounds (alkaloids, flavonoids, phenols, and terpenoids), are uniquely suited for this approach, exemplified by Sceletium tortuosum alkaloids acting as serotonin reuptake inhibitors (SRIs) and Boophone disticha alkaloids showing acetylcholinesterase (AChE) inhibitory activity, with other species like Sutherlandia frutescens alleviating mitochondrial dysfunction. However, scientific translation is significantly impeded by a pervasive lack of human clinical trials (RCTs), considerable chemical variability in traditional remedies, and critical ethical and ecological challenges surrounding bioprospecting. To bridge this gap, future efforts must prioritize rigorous clinical validation, implement stringent Standardization and Quality Control (QC) using advanced analytical techniques, and strictly adhere to Access and Benefit-Sharing (ABS) principles to ensure sustainable and equitable commercial development. Ethnobotany ; Indigenous ; Traditional knowledge ; Sustainability ; Bridging (networking) ; Convention on Biological Diversity ; Standardization Chemical synthesis and alkaloids ; Traditional and Medicinal Uses of Annonaceae ; Psychedelics and Drug Studies
Authors: Krishnakumar Sachidanandan | Cole Stenftenagel | Athul Joshy | Alexander M. Cluff | Sébastien Laulhé
Source: European Journal of Organic Chemistry (article, 2026-03-06)
Field: Chemistry — Organic Chemistry

EDA Complex–Mediated C(sp <sup>3</sup> )–H Cross‐Dehydrogenative Coupling Enables Synthesis of Noncanonical <i>α</i> , <i>β</i> ‐Diamino Acids Nonproteinogenic <i>α</i>,<i>β</i>-diamino acids are key motifs in bioactive compounds. We report a photoinduced cross-dehydrogenative coupling (CDC) of <i>N</i>-arylglycine derivatives with amides. This reaction proceeds via an electron donor-acceptor (EDA) complex that enables regioselective C(sp<sup>3</sup>)-C(sp<sup>3</sup>) cross-coupling, providing access to non-canonical <i>α</i>,<i>β</i>-diamino acids from simple precursors. Regioselectivity ; Coupling (piping) ; Coupling reaction ; Simple (philosophy) ; Amino acid ; Key (lock) Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Advanced Synthetic Organic Chemistry
Authors: Ajit A Sutar | Prabha Oli | Chiranjit Chowdhury
Source: Preprints.org (preprint, 2026-03-06)
Field: Chemistry — Organic Chemistry

&lt;span class="word"&gt;Mechanistic &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Insights &lt;span class="word"&gt;on &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Antibacterial &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Property &lt;span class="word"&gt;of &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Essential &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Oil &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Components &lt;span class="word"&gt;and &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Their &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Utility &lt;span class="word"&gt;in &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Preserving &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Food &lt;span class="word"&gt;&lt;span class="changedDisabled"&gt;Items Foodborne diseases and food poisoning caused by bacterial pathogens is a significant global health as well as economic concern. While synthetic compounds are widely used as preservatives to ensure food safety, growing concerns regarding their potential health risks and the rise of antimicrobial resistance have driven the search for natural alternatives. Essential oils (EOs) and their individual bioactive constituents, known as essential oil components (EOCs), have emerged as promising, eco-friendly candidates for food preservation due to their robust broad-spectrum antibacterial properties. This review provides comprehensive mechanistic insights into how individual EOCs exert their antibacterial effects, detailing the disruption of bacterial cell membranes, inhibition of vital metabolic enzymes and ATP synthesis, modulation of virulence gene expression, and the prevention and eradication of biofilms. Furthermore, the review explores the practical applications and limitations of EOCs in food systems, addressing challenges such as chemical instability, toxicity at high doses, and adverse organoleptic effects. It also highlights advanced formulation strategies, such as micro/nano-encapsulation, nano-emulsions, and chemical derivatization, which significantly enhance EOC stability, bioavailability, and overall preservative efficacy. Ultimately, understanding the multifaceted mechanisms of individual EOCs paves the way for their optimized and sustainable use, ensuring global food safety. Human health ; Food safety ; Preservative ; Antimicrobial ; Food Preservatives ; Global health Antimicrobial agents and applications ; Essential Oils and Antimicrobial Activity ; Polyamine Metabolism and Applications
Authors: B.C. Asogwa | J.I. Iheanyichukwu | O.M. Mac-Kalunta | K.O. Amadi | C.M. Ngwu | C.I. Nwankwo | I.E. Otuokere | K. Nnochirionye | C. Friday
Source: Bulletin of the Chemical Society of Ethiopia (article, 2026-01-05)
Field: Chemistry — Organic Chemistry

Cr(III) and Co(II) nano-metal complexes of trimethoprim: Sonochemical synthesis, characterization, and ADMET studies Nanometal complexes have been discovered to be incredibly valuable in the realm of medicine, as they have shown good therapeutic qualities. This study is aimed at synthesizing novel nano-sized Cr(III) and Co(II) complexes of trimethoprim (TMP), as well as studying their ADMET properties. The nano-metal complexes were synthesized by the sonochemical method. Characterization was performed using UV-visible spectroscopy, FTIR, XRD, SEM, and NMR analyses. Results confirmed successful complexation through changes in colour and melting points. XRD analysis revealed crystallite sizes of 64.87 nm and 7.24 nm for Cr(III) and Co(II) complexes, respectively. FTIR spectroscopy demonstrated coordination between metal ions and TMP through significant shifts in azomethine (C=N) vibrations from 1633 cm-1 to 1587 cm-1 and 1592 cm-1, and amino group vibrations from 3317 cm-1 to 3325 cm-1 and 3220 cm-1 for the respective complexes. NMR spectroscopy further confirmed coordination through methylene and amino groups. SEM revealed irregular surface morphology for Cr(TMP) and spherical structures with porous characteristics for Co(TMP). ADMET studies indicated favorable drug-likeness properties and a reduction in toxicity class by the nano-metal complexes, suggesting potential oral drug candidates. This research contributes to the development of novel nanometal-based antimicrobial agents with potentially reduced toxicity profiles and enhanced therapeutic efficacy. KEY WORDS: Trimethoprim, Cr(III), Co(II), Nano-complexes, In silico studies Bull. Chem. Soc. Ethiop. 2026, 40(1), 159-171 DOI: https://dx.doi.org/10.4314/bcse.v40i1.13 Fourier transform infrared spectroscopy ; Methylene ; Infrared spectroscopy ; Spectroscopy ; Metal ; Nuclear magnetic resonance spectroscopy ; Linker ; In silico Inorganic and Organometallic Chemistry ; Synthesis of Tetrazole Derivatives ; Polymer Synthesis and Characterization
Authors: Joel Daniel Castañeda Espinoza | Yessica Arisbeth Alvarez Soto | Silvia Marquina | Guillermo Antonio Madariaga Sosa | Karina Lizbeth Zagal Laguna | Araceli Guerrero-Alonso | Enrique Salas-Vidal | Janette Furuzawa-Carballeda | Juan Manuel Uriostegui-Velarde | Carlos Mojica Cardoso | Abraham Noe Anzurez Jimenez | Estela Carranza Valencia | Erick Ayala Calvillo | Jessica Nayelli Sánchez-Carranza
Source: Preprints.org (preprint, 2026-01-09)
Field: Chemistry — Organic Chemistry

Selective Cytotoxic and Antiproliferative Effects of Extracts from Four Mexican Medicinal Plants in Human Cancer and Non-Cancerous Cell Lines Background: Medicinal plants used in traditional Mexican medicine represent a valu-able source of bioactive compounds with potential anticancer activity. Beyond cyto-toxic potency, selectivity toward cancer cells over normal cells is a critical toxicologi-cal parameter for identifying safer therapeutic candidates. This study aimed to evalu-ate the selective cytotoxic and antiproliferative effects of extracts from four Mexican medicinal plants across human cancerous and non-cancerous cell lines. Methods: Hexane, acetone, and methanolic extracts from Semialarium mexicanum, Eryngium heterophyllum, Piper auritum, and Cochlospermum vitifolium were evaluated in a panel of human cancer cell lines and non-tumoral models, including primary human uterine fibroblasts (HUF). Cytotoxicity was assessed after 48 h of treatment using in-creasing extract concentrations, and selectivity indices were calculated. Cell cycle dis-tribution and nuclear morphology analyses were performed to explore antiprolifera-tive effects. Additionally, GC–MS-based chemical profiling was conducted on selected extracts to obtain a tentative characterization of major bioactive constituents. Results: The extracts exhibited differential cytotoxic profiles depending on plant spe-cies and solvent polarity. Semialarium mexicanum, particularly its hexane extract, showed the highest cytotoxic potency and selectivity toward HeLa cervical cancer cells, achieving selectivity indices higher than those observed for paclitaxel when compared with HUF cells. Hexane extracts of Semialarium mexicanum and Eryngium heterophyllum, were generally more active than polar extracts, whereas Piper auritum displayed limited cytotoxicity and Cochlospermum vitifolium showed moderate, sol-vent-dependent effects. Cell cycle perturbations and nuclear alterations supported an antiproliferative response. Chemical profiling suggested the presence of lipophilic triterpenoid-related compounds in non-polar extracts and phenolic constituents in polar fractions. Conclusions: These findings provide in vitro evidence of selective anticancer activity of Mexican medicinal plant extracts and establish a basis for future mechanistic stud-ies medicinal plant extracts and lay the groundwork for future mechanistic investigations. HeLa ; Cytotoxicity ; Cytotoxic T cell ; Cell culture ; Cell cycle ; Apoptosis ; Cancer cell ; Cell growth ; In vitro Plant-Derived Bioactive Compounds ; Tannin, Tannase and Anticancer Activities ; Piperaceae Chemical and Biological Studies
Authors: Lianji Xue | Xi Wang | Hui Yang | Jiahua Zhou | Haiyang Zhu | Jinhua Shen | Weina Gao | Ruijun Tian | Yuyi Wang | Mingliang Ye
Source: bioRxiv (Cold Spring Harbor Laboratory) (article, 2026-01-09)
Field: Chemistry — Organic Chemistry

AutoPELSA: an automated sample preparation system for proteome-wide identification of target proteins of diverse ligands Abstract Protein-ligand interactions are fundamental to cellular function and drug discovery, and ligand-modification-free strategies have emerged as powerful tools for proteome-wide interrogation of these interactions. Among these, the peptide-centric local stability assay (PELSA) stands out for its high sensitivity. It uses a single digestion step to detect ligand-induced local stability shifts, enabling precise binding region localization and affinity estimation. However, manual PELSA workflows suffer from multiple labor-intensive steps that introduce variability and constrain throughput, limiting large-scale applications. To address these limitations, we developed AutoPELSA, an automated platform that streamlines the PELSA workflow including the limited proteolysis step and the following peptide separation step. AutoPELSA completes 96 samples in ∼4 h, enabling high-throughput analysis under native conditions. AutoPELSA reliably detected targets of both strong-affinity ligands (e.g., staurosporine, identifying 114 kinase targets) and low-affinity ligands, including α-ketoglutarate (30 known targets). Furthermore, a mixed-ligand dose–response strategy enabled simultaneous determination of binding affinities for multiple ligand–protein interaction regions in a single experiment. Overall, AutoPELSA provides a scalable and modification-free platform for proteome-wide identification and affinity profiling of ligand–protein interactions. Workflow ; Affinities ; Identification (biology) ; Limiting ; Binding affinities ; Scalability ; Profiling (computer programming) ; Drug discovery ; Stability (learning theory) Click Chemistry and Applications ; Advanced Proteomics Techniques and Applications ; Bioinformatics and Genomic Networks
Authors: Hui Sun | Chuan Yao | Luqi Zhang | Wenbo Liu | Yang Liu | Rui Gao | Ziyu Zhang | Jiayi Dang | Chenguang Zhao
Source: Digest Journal of Nanomaterials and Biostructures (article, 2026-03-23)
Field: Chemistry — Electrochemistry

Polyphenylalanine-Modified Electrode Enabled Sensitive and Selective Detection of Cadmium Ions in Environmental Water A novel electrochemical sensor for cadmium ions (Cd2+) was fabricated by electropolymerizing L-phenylalanine on a glassy carbon electrode (PPhe/GCE). The resulting polyphenylalanine (PPhe) film combines a conductive polymer backbone with abundant amino/carboxyl groups for coordination and aromatic rings for π-cation interactions, offering synergistic pre-concentration for Cd2+. Under optimized conditions, the sensor exhibited a wide linear range from 0.50 to 500 μM, a detection limit of 0.115 μM, high selectivity, and good reproducibility. Determination of Cd2+ in spiked lake water samples with recoveries of 96.2%–102.2% demonstrates its potential for environmental water monitoring. Cadmium ; Detection limit ; Electrode ; Electrochemistry ; Ion ; Carbon fibers ; Linear range ; Metal ions in aqueous solution ; Electrochemical gas sensor Electrochemical Analysis and Applications ; Molecular Sensors and Ion Detection ; Electrochemical sensors and biosensors
Authors: Angela Lin | Haiyan Liu | Saroj Upreti | Stanley Lo | Nathan Sung Yuan Hsu | Xiaodan Gu | Sihong Wang | Helen Tran
Source: Advanced Materials Technologies (article, 2026-01-24)
Field: Materials Science — Polymers and Plastics

Degradable Donor‐Acceptor Polymeric Mixed Ionic‐Electronic Conductors for Transient Electronics ABSTRACT Development of degradable organic mixed ionic‐electronic conductors (OMIECs) can help realize transient electronics for sustainability aims in reducing electronic waste and for human health outcomes in bioelectronics. However, the diverse environments envisioned for transient electronics makes it difficult to define a singular ideal degradation profile for materials, necessitating adaptable molecular design strategies. Here we take a systematic side chain engineering approach to elucidate how molecular‐level modifications of donor–acceptor (D–A) polymer structures can satisfy demands for transient electronics that are often conflicting: degradability, charge carrier transport, and ionic transport. Utilizing D–A polymer backbones that can be functionalized with various glycolated side chains opens a wide range of molecular design combinations to be explored in device optimization for different electronic needs (i.e., rate of degradation). From acid degradation studies, we demonstrate that side chain design impacts the degradation kinetics of polymeric MIECs, with the branched triethylene glycol (bTEG) side chain‐functionalized polymers showing faster degradation rates relative to amphiphilic side chain‐functionalized analogues. The bTEG‐functionalized polymers also promisingly exhibit retention of similar OECT performance to their previously reported high‐performing C12TEG analogues. This work on degradable D–A polymeric MIECs highlights a promising molecular‐level design approach to achieve programmable degradation rates for materials in transient electronics. Electronics ; Polymer ; Side chain ; Degradation (telecommunications) ; Conductive polymer ; Flexible electronics ; Transient (computer programming) Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Luminescence and Fluorescent Materials
Authors: Zhiyu Zhang | Wenqing Yang | Jie Yang | Xiaobin Lan | C M Chen
Source: Frontiers in Medicine (article, 2026-02-12)
Field: Materials Science — Biomaterials

Evaluation of the safety and functional effects of recombinant humanized type III collagen in food toxicology This study aimed to comprehensively assess the edible safety and in vivo bioactivities of recombinant humanized type III collagen (rhCol III). A systematic toxicological evaluation was conducted, including subchronic toxicity tests, bacterial reverse mutation assays, mammalian erythrocyte micronucleus tests, and chromosome aberration tests. Concurrently, efficacy was evaluated using a zebrafish model to investigate multiple biological endpoints. The safety assessment revealed no toxicologically significant abnormalities, confirming a favorable safety profile for long-term oral consumption. In the zebrafish model, rhCol III significantly inhibited the expression of inflammatory factors, reduced the accumulation of advanced glycation end products (AGEs), alleviated oxidative stress damage, and improved molecular indicators associated with skin barrier function. The results demonstrate that rhCol III possesses multifaceted bioactivities, including anti-inflammatory, anti-glycation, antioxidant, and anti-aging properties. This research provides a robust scientific foundation for the development and application of rhCol III in high-value-added oral nutricosmetic products. Zebrafish ; Toxicity ; In vivo ; Micronucleus test ; Micronucleus ; Oxidative stress ; In vitro toxicology ; Humanized mouse Collagen: Extraction and Characterization ; Advanced Glycation End Products research ; Skin Protection and Aging
Authors: Qingyu Dai | Yan Wang | Zhangyu Zheng | Yongjie Cao | Changding Wang | Dongli Xin | Qi Kang | Lianbo Ma | Jie Xu
Source: Nano Research (article, 2026-02-01)
Field: Materials Science — Materials Chemistry

Programming ionic covalent organic framework solid-state electrolytes for rechargeable batteries: From 2D to 3D Covalent organic frameworks (COFs) are revolutionizing the solid-state ionics by programming backbone, incorporating functional groups, and chelating with specific ions in structural units to facilitate rapid ion transport. More encouragingly, topology diagrams enable COFs with tremendous possibilities in structural design from two-dimensional&nbsp;(2D) to three-dimensional&nbsp;(3D) polygonal network, thus positioning themselves as promising ionic solid-state electrolytes for energy storage and conversion. This review summarizes recent advances in COF electrolytes from 2D to 3D, focusing on how pore topology, framework functionality, and composite designs regulate Li<sup>+</sup> conduction. Mechanistic insights including anion immobilization, backbone–ion interactions, and solvent- or polymer-assisted transport are discussed to elucidate the structure–transport correlations that govern ionic conductivity and interfacial behavior. Key limitations, such as modest intrinsic conductivity, electrode interfacial resistance, and mechanical fragility, are critically examined. Beyond lithium systems, the broader potential of COFs as versatile solid-state ionic conductors for emerging metal-ion batteries is highlighted. Finally, future opportunities are outlined, including ionic-backbone engineering, nanochannel ordering, quasi-solid architectures, dendrite-regulating interfaces, and scalable membrane processing. We earnestly expect that this review will further elucidate pathways for the advancement of COF-based electrolytes toward practical, high-performance solid-state rechargeable batteries. Electrolyte ; Ionic bonding ; Ionic conductivity ; Lithium (medication) ; Ion ; Ionic liquid ; Electrical conductor ; Energy storage ; Electrode Covalent Organic Framework Applications ; Advanced Battery Materials and Technologies ; Advanced battery technologies research
Authors: Youwei Xie | Qiqi Hu | Yao Xiang | Ying Zhu | Yu Zhou | Hui Zhou
Source: Research Square (preprint, 2026-03-02)
Field: Chemistry — Organic Chemistry

Catalytic Electrophilic Arene C–H Chlorination by Rethinking of the Century-old Willgerodt Reagent Electrophile ; Reactivity (psychology) ; Catalysis ; Reagent ; Sulfonate ; Density functional theory Synthesis and Reactivity of Sulfur-Containing Compounds ; Oxidative Organic Chemistry Reactions ; Vanadium and Halogenation Chemistry
Authors: Wenxia Niu | Peng Li | Feng Xie
Source: Arabian Journal of Chemistry (article, 2026-03-14)
Field: Chemistry — Inorganic Chemistry

Extraction of actinyls: Systematic computational investigation on the complexation between actinyls and 2,2’- (Trifluoroazanediyl) bis (N,N’-dimethylacetamide) Alkyl-substituted diglycolamides have been extensively studied for their ability to separate radioactive elements during the reprocessing of spent nuclear fuel. Herein, the stable structures, nuclear magnetic resonance (NMR) spectra, and interaction characteristics of the complexation between actinyls and 2,2’-(trifluoroazanediyl) bis (N,N’-dimethylacetamide) (CF 3 ABDMA) were elucidated through density functional theory (DFT) calculations. The predicted An–Oc bond lengths of ∼2.40 Å and An–N bonds of ∼2.80 Å confirm a stable tridentate coordination mode. Quantum theory of atoms in molecules and multiple interaction analysis methods were employed to elucidate the interaction mechanism between AnO₂ 2 ⁺ and ligands. The CF 3 ABDMA ligand coordinates to AnO₂ 2 ⁺ in a tridentate manner via the central nitrogen and two oxygen atoms, with actinide atoms exhibiting weak covalent interactions with these nitrogen and oxygen atoms. Energy decomposition analysis of electrostatic interaction magnitudes indicates the following trend for the complexes: UO₂ 2 ⁺(L)₂ (∼ –272 kcal mol -1 ) &gt; NpO₂ 2 ⁺(L)₂ (∼ –270 kcal mol -1 ) &gt; PuO₂ 2 ⁺(L)₂ (∼ –265 kcal mol -1 ). This trend is consistent with results from interaction analyses, where electrostatic interactions contribute to complex stabilization. Density functional theory ; Actinide ; Molecule ; Decomposition ; Covalent bond ; Ligand (biochemistry) ; Oxygen ; Interaction energy ; Nitrogen Radioactive element chemistry and processing ; Organometallic Complex Synthesis and Catalysis ; Radiopharmaceutical Chemistry and Applications