jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chayanan Tangsombun | Amy Simpson | Rebecca L. Charlton | L. C. Sabin | Paul G. Genever | David K. Smith
Source: Angewandte Chemie International Edition (article, 2026-01-24)
Field: Materials Science — Biomaterials

Molecular‐Scale Tuning of Low‐Molecular‐Weight Gelators Controls Supramolecular Assembly and Directs Human Mesenchymal Stem Cell Growth We report the synthesis and characterization of a simple alcohol-functionalized low-molecular-weight gelator (LMWG) based on a 1,3:2,4-dibenzylidenesorbitol scaffold (DBS-CH<sub>2</sub>OH) and explore its self-assembly in comparison to acylhydrazide-functionalized DBS-CONHNH<sub>2</sub>. DBS-CH<sub>2</sub>OH forms a stiffer, highly organized, less-soluble self-assembled hydrogel, with a different assembly mode and much higher entropy/enthalpy of dissociation. On mixing, the LMWGs co-assemble into gel nanofibers with similar thermodynamics to DBS-CONHNH<sub>2</sub>. DBS-CH<sub>2</sub>OH is an excellent scaffold for the growth of human mesenchymal stem cells (hMSCs), which exhibit extended spread-shaped morphologies on the gel surface. In contrast, for DBS-CONHNH<sub>2</sub>, hMSCs have a rounded morphology and penetrate into the softer gel. A simple functional group change on the LMWG, therefore, leads to a remarkable change in cell growth outcomes. When hMSCs are grown on the co-assembled gel, they have the rounded morphology characteristic of DBS-CONHNH<sub>2</sub> but remain on the gel surface, like DBS-CH<sub>2</sub>OH. The multi-component gel thus shares characteristics of the individual LMWGs, with hMSC growth being controlled by factors like structure, stiffness, and dynamics. This work demonstrates how chemical manipulation of gels based on deceptively simple LMWGs can have profound impacts in biomaterials engineering. Mesenchymal stem cell ; Scaffold ; Nanofiber ; Morphology (biology) ; Cell growth ; Supramolecular chemistry ; Cell culture Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; Polydiacetylene-based materials and applications
Authors: Noor Riyadh Mahmood | Ayad Kareem Khan | Mohammad Al-Akaidi | Mohammed Al-Ameedee
Source: Al Mustansiriyah Journal of Pharmaceutical Sciences (article, 2026-03-31)
Field: Chemistry — Organic Chemistry

Design, Molecular Docking, and Pharmacokinetic Evaluation of Naproxen-Based 2‑Azetidinone Derivatives for Cancer Treatment This study investigates the design, molecular docking, and ADME properties of six novel naproxen derivatives featuring a 2-azetidinone ring, targeting EGFR kinase. Molecular docking was conducted using the crystal structure of the EGFR mutant complexed with Osimertinib (PDB ID: 6LUD). The derivatives were compared with Osimertinib using GOLD software to evaluate binding affinity and fitness. Results showed that several compounds exhibited stronger predicted binding interactions within the EGFR active site, with NR1 and NR2 displaying notably high PLP fitness scores (75.14 and 73.90, respectively). ADME analysis via SwissADME confirmed that all compounds complied with Lipinski’s Rule of Five and exhibited favorable pharmacokinetic properties, including high gastrointestinal absorption and drug-likeness, which supports their potential for oral bioavailability. These computational findings suggest that the derivatives may serve as promising candidates for EGFR inhibition; however, experimental studies are required to validate their biological efficacy and therapeutic potential against mutation-mediated resistance. Overall, the results underscore the potential of 2-azetidinone-based naproxen derivatives as pharmacokinetically viable EGFR inhibitors, warranting further cellular and in vivo evaluation. ADME ; Pharmacokinetics ; Naproxen ; In silico ; In vivo ; EGFR inhibitors ; Docking (animal) Synthesis of β-Lactam Compounds ; Cancer therapeutics and mechanisms ; Synthesis and biological activity
Authors: Nourhan M. Gad | David S. A. Haneen | Mahmoud Kamal | Eslam M. Hosni | Mohamed H. Hekal | Abdelaal A. Abdalha | Wael S. I. Abou-Elmagd | Sayed K. Ramadan
Source: RSC Advances (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Transformation of 3-(4-methoxybenzylidine)-5-( <i>p</i> -tolyl)-2(3 <i>H</i> )-furanone into new nitrogen heterocyclic candidates as insecticidal agents with <i>in silico</i> studies A series of new nitrogen-containing heterocyclic compounds derived from a 2(3<i>H</i>)-furanone precursor was synthesized <i>via</i> reactions with mono- and bidentate nucleophiles, affording pyrrolone, benzoxazinone, quinazolinone, and pyridazine frameworks. The synthesized candidates were characterized spectroscopically and evaluated for larvicidal activity against third-instar <i>Culex pipiens</i> larvae, revealing a wide potency range (LC<sub>50</sub> = 0.1-458.6 µg mL<sup>-1</sup>). Among them, compound 4 exhibited the highest toxicity (LC<sub>50</sub> = 0.1 µg mL<sup>-1</sup>), while several others showed moderate activity (LC<sub>50</sub> = 34-95 µg mL<sup>-1</sup>). Molecular docking against <i>Culex</i> acetylcholinesterase (AChE) and the methoprene-tolerant (Met) receptor indicated that the tested compounds engage catalytically relevant residues such as HIS567 and TRP212 in AChE and HIS23 in Met, though binding energies did not consistently parallel larvicidal potency. Molecular-dynamics simulations (100 ns) supported the stability of the ligand-protein complexes and provided structural evidence for the potential accommodation of the compounds within both targets. <i>In silico</i> ADME predictions revealed high gastrointestinal absorption, balanced lipophilicity, and generally good BBB permeability, with only minor differences, such as the non-BBB-permeant compounds 7, 8, and 14, that may influence access to neural targets. Overall, the combined experimental and computational findings suggest that larvicidal activity arises from a multifactorial interplay between molecular recognition, transport properties, and physicochemical balance rather than docking affinity alone. These results indicate that 2(3<i>H</i>)-furanone-derived heterocycles may represent promising scaffolds for further investigation as dual-target larvicidal candidates. The present findings may contribute to the rational design of next-generation mosquito control agents and support ongoing efforts toward developing more effective and sustainable strategies for vector-borne disease management. Transformation (genetics) ; Potency ; Nitrogen ; Biological activity ; Chemical transformation Organic Chemistry Synthesis Methods ; Traditional and Medicinal Uses of Annonaceae ; Synthesis and Characterization of Pyrroles
Authors: Pushpalatha Vodgalayya | A.D. Sathisha | B.B. Prabhudeva | H.R. Shashank Gowda | S. Nydile | K. M. Anil Kumar | Y. B. Basavaraju
Source: Asian Journal of Chemistry (article, 2026-01-31)
Field: Chemistry — Organic Chemistry

Evaluation of Antioxidant Activities of Novel Tetralone-Derived Triazoles Derivatives: Synthesis and in silico Studies In present study, twelve novel tetralone-linked triazole derivatives (6a-l) were synthesised and structurally characterised using 1H NMR, 13C NMR and mass spectrometric techniques. The antioxidant potential of the synthesised compounds was evaluated through 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging and lipid peroxidation (LPO) inhibition assays. Among the tested derivatives, compounds 6e, 6h, 6d and 6i consistently exhibited the strongest antioxidant activities. In the DPPH assay, compound 6e demonstrated the highest radical-scavenging capacity with 79.9% inhibition at 120 µM, followed by 6h (64.3%), 6d (56.18%) and 6i (51.8%), reflecting a clear dose-dependent response. These findings were further supported by the LPO assay, where the same four derivatives showed significant protection against oxidative damage to lipid membranes. At 120 µM, compound 6e displayed the most potent activity with showing 79.9% inhibition, while 6h, 6d and 6i exhibited 64.3%, 60.1% and 52.12% inhibition, respectively. The corresponding IC50 values (24-30 µM) further confirmed their strong ability to suppress the chain-propagation phase of lipid peroxidation. Moreover, the molecular docking studies were performed to investigate the interactions of the synthesised derivatives with the oxidoreductase protein (PDB ID: 3NM8) and their pharmacokinetic profiles were predicted using in silico absorption, distribution, metabolism, excretion and toxicity (ADMET) analysis. Antioxidant ; Lipid peroxidation ; In silico ; DPPH ; Docking (animal) ; Carbon-13 NMR ; IC50 ; Proton NMR Synthesis and biological activity ; Retinoids in leukemia and cellular processes ; Click Chemistry and Applications
Authors: Haiqiong Guo | Yueting Sun | Wenyu Shi | Rui Huang | Qingxiu He | Ping Zhao | Qingyou Xia
Source: International Journal of Biological Sciences (article, 2026-01-14)
Field: Materials Science — Biomaterials

Novel GS5 sericin mitigates UVA-induced photoaging by activating Nrf2 and inhibiting the JAK-STAT pathway Chronic ultraviolet (UV) exposure drives skin degeneration, causing photoaging and increased carcinogenesis risk. To address complex pathogenesis and limited treatments, we developed GS5, a novel anti-photoaging sericin. GS5 fuses natural sericin with Seq10, a Kelch-like ECH-associated protein 1 (Keap1)-nuclear factor erythroid 2-related factor 2 (Nrf2) protein-protein interaction (PPI) inhibitor identified through molecular docking/dynamics. Seq10 binds Keap1, activates Nrf2 transcription, and alleviates UVA-induced photoaging Nrf2-dependently. Given the application bottlenecks of peptide molecules, we efficiently expressed the GS5 recombinant protein using the silk gland reactor of the silkworm and optimized the enzymatic extraction process to obtain high-activity GS5 sericin. <i>In vitro</i>, GS5 outperformed wild-type (WT) sericin and Seq10, enhancing viability/proliferation in irradiated keratinocytes and fibroblasts while reducing senescence markers (Senescence-associated β-galactosidase (SA-β-gal), P21), reactive oxygen species (ROS), DNA damage, and inflammation. GS5's photoprotection mechanistically requires Nrf2 activation. <i>In vivo</i>, GS5 reversed skin damage in UVA-irradiated mice, improving appearance and histology. RNA-seq implicated Janus kinase (JAK)-signal transducer and activator of transcription (STAT) pathway inhibition via immune/inflammation-related gene modulation. This study innovatively combines a targeted PPI inhibitor with sericin to create GS5, which mitigates photoaging through dual Nrf2 activation and JAK-STAT inhibition, offering a safe, effective, and sustainable therapeutic strategy. Photoaging ; Sericin ; Transcription factor ; Activator (genetics) ; Skin Aging ; DNA damage ; Janus kinase ; STAT protein ; STAT3 Silk-based biomaterials and applications ; Skin Protection and Aging ; melanin and skin pigmentation
Authors: Neelam Sharma | Nishtha Shalmali | Manish Kumar | Vijay Kumar Sharma | Ratul Bhowmik
Source: Research Square (preprint, 2026-02-22)
Field: Chemistry — Organic Chemistry

From In Silico Design to Bioactivity: Synthesis and Pharmacological Profiling of 3-Substituted Quinazoline-2,4-dione Heterocycles Pharmacophore ; In silico ; Antifungal ; Anticonvulsant ; Antibacterial activity ; Docking (animal) ; Drug ; Biological activity Quinazolinone synthesis and applications ; Phenothiazines and Benzothiazines Synthesis and Activities ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Udo Idongesit Ignatius | Ukpong Etiowo George | Shadrack John Aboki | Humphrey Sam Samuel | E. E. Etim
Source: Discover Applied Sciences (article, 2026-04-09)
Field: Materials Science — Materials Chemistry

Experimental studies on Camellia sinensis (tea) leaf extract as inhibitor for the corrosion of aluminum in H2SO4 solution Corrosion is a process that destructively affects metallic materials and chemical processes. Whereas attention has been drawn to the mitigation of corrosion following its adverse effects on materials. In the search to control corrosion, more attention has been given to the use of plant extracts as inhibitors. The reason is because of their reliability, effectiveness and eco-friendliness, over other synthetic ones. This project is based on the use of Camellia sinensis as a corrosion inhibitor for aluminum in sulphuric acid medium. It also reviews the computational studies of the inhibitor for the corrosion of aluminum. In this work, weight loss method of corrosion test was considered. It was found that inhibition efficiency is a function of concentration and temperature. It increases as the inhibitor’s concentration increases and decreases with temperature. Conversely, corrosion rate decreases with concentration and increase with rise in temperature. Physical adsorption was confirmed in this study because the average value of activation energies is lower than 40kJmol− 1 and the heat of adsorption, Qad is also negative which signifies that the process was spontaneous and exothermic. FTIR spectrometer shows a broad peak between 3695 and 3278 cm− 1, 2916–2848 cm− 1 1725 cm− 1, 1617–1542 cm− 1, 1418–1236 cm− 1 and 1162–1028 cm− 1 indicates the presence of hydroxyl (-OH) group, C-H stretching vibrations, esters and carboxylic acids, C = C aromatic and amide vibrations, flavonoids and proteins, C-O and C-O-C stretching confirming carbohydrates and cellulose structures. SEM and XRD were used to examine morphology and composition of the aluminum respectively. Corrosion ; Aluminium ; Adsorption ; Fourier transform infrared spectroscopy ; Metal ; Cellulose ; Corrosion inhibitor Corrosion Behavior and Inhibition ; Pigment Synthesis and Properties ; Aluminum toxicity and tolerance in plants and animals
Authors: Jia Ying Xin | Ruirui Li | Jing Liu | X. H. Deng | Dong Yang | Heyun Song | Minghua Zhang | Hui Yang | Runjie He | Yapei Zhang | Heng Sun | Mei Yang
Source: Plants (article, 2026-01-02)
Field: Chemistry — Analytical Chemistry

Lotus Seeds: Current Molecular Biology Insights and Future Perspectives as a Prominent Biological Resource Lotus (<i>Nelumbo nucifera</i> Gaertn.) is an economically and medicinally significant aquatic plant, with its seeds (lotus seeds) having attracted considerable attention due to their unique developmental traits and abundance of bioactive and nutritional components. Over recent decades, advancements in lotus genome annotation and assembly have facilitated comprehensive investigations into the molecular biology of lotus seeds. Key genes involved in the biosynthesis of nutrients and bioactive compounds within lotus seeds have now been identified and functionally validated. This review comprehensively summarizes the latest advancements in the molecular biology of the edible and medicinal properties of lotus seeds, focusing on the biosynthetic mechanisms of key nutrients, such as starch, flavonoids, and alkaloids, as well as the molecular mechanisms underlying lotus seed developmental processes. Additionally, we present a detailed overview of the mechanisms involved in the postharvest preservation of fresh lotus seeds and their exceptional longevity. Based on the current progress in lotus seed molecular biology, we propose future research directions and methodologies. This review not only deepens the understanding of the molecular biology of lotus seeds but also provides valuable theoretical insights and practical guidance for promoting the genetic improvement and sustainable development of the lotus seed industry. Lotus ; Lotus japonicus ; Genome editing ; Systems biology ; Genomics ; Synthetic biology Chromatography in Natural Products ; Metabolomics and Mass Spectrometry Studies ; Ginseng Biological Effects and Applications
Authors: Cheng‐Zhuo Du | Minqiang Mai | Pei-Han Gao | Yi-Chao Zhao | Xiang-Yu Gao | Dongdong Zhang | Lian Duan | Chunming Cui | Xiao-Ye Wang
Source: Chemical Science (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Unraveling the positive effect of twisted helicene structure on narrowband electroluminescence Multi-resonance (MR) materials based on 1,4-BN-heteroarenes have attracted extensive attention in recent years for their narrowband electroluminescence. Extending the π-conjugation of MR skeletons is a widely adopted strategy to regulate their emission colors, but it inevitably induces structural distortion and undesirable vibronic couplings, thus broadening the emission bandwidth. Herein, we design and synthesize new MR emitters <i>via</i> π-extension of a classic MR backbone (CzBN) and disclose how the twisted structure plays a positive role in reducing the emission bandwidth. Specifically, π-extension of CzBN to form a [5]helicene substructure (BN-5H) induces serious vibrations, while further extending the helicene moiety to build a [7]helicene substructure (BN-7H) suppresses undesirable vibrations by locking the conformation. As a consequence, BN-7H achieves a smaller full-width at half-maximum (FWHM) of 28 nm compared with BN-5H (33 nm) in organic light-emitting diodes and longer device lifetime. These results overturn the traditional cognition of the detrimental effect of highly twisted structures on narrowband emission and offer a new design concept for the future development of narrowband electroluminescence materials. Narrowband ; Electroluminescence ; Helicene ; Moiety ; Substructure ; Distortion (music) ; Diode ; Metamaterial Synthesis and Properties of Aromatic Compounds ; Organoboron and organosilicon chemistry ; Graphene research and applications
Authors: Luka Goličnik
Source: Repository of the University of Ljubljana (University of Ljubljana) (article, 2026-04-08)
Field: Chemistry — Organic Chemistry

Computer-aided optimization, synthesis, and evaluation of 4,6-substituted 1,3,5-triazine-2(1H)-ones as catalytic inhibitors of human DNA topoisomerase IIα DNA topoizomeraza IIα (topo IIα) je ključen encim pri uravnavanju topologije DNA in ima osrednjo vlogo pri podvojevanju in transkripciji ter delitvi celic. Zaradi povečanega izražanja v hitro delečih se rakavih celicah predstavlja pomembno tarčo protirakavih učinkovin. Večina klinično uporabljenih zaviralcev topo IIα deluje kot topoizomerazni strupi, ki stabilizirajo kompleks DNA–encim in povzročajo kopičenje dvojnih prelomov DNA, kar je povezano s hudimi neželenimi učinki in tveganjem za sekundarna rakava obolenja. Katalitični zaviralci, ki zavirajo encim brez indukcije poškodb DNA, so zato obetavna alternativa. Cilj magistrske naloge je računalniško podprta optimizacija, sinteza in biološko vrednotenje 4,6-disubstituiranih 1,3,5-triazin-2(1H)-onov kot katalitičnih zaviralcev človeške DNA topo IIα, ki ciljajo na vezavno mesto za ATP. Za razširitev poznavanja odnosa med strukturo in delovanjem (SAR) pri predstavnikih triazinonov s povezovalnima kisikovima atomoma (O-triazinoni) smo po razvitem sinteznem postopku pripravili manjšo serijo novih analogov, ki imajo na mestu 6 uveden biciklični substituent ali nove monociklične substituente. Biološko ovrednotenje sintetiziranih O-triazinonov je pokazalo, da je najmočnejšo zaviralno aktivnost izkazovala spojina 8, ki je delovala bolje od klinično uporabljanega topoizomeraznega strupa etopozida. S tem smo tudi pokazali, da uvedba bicikličnih substituentov na mesto 6 triazinonskega obroča, podobno kot pri S-triazinonih, omogoča zaviranje topo IIα s primerljivo aktivnostjo. Spojina deluje kot katalitični zaviralec in ne stabilizira kovalentnega kompleksa DNA–encim. Rezultati molekulskega sidranja so pokazali ohranitev interakcijskega vzorca z vezavnim mestom za ATP, kot so ga imeli predhodno sintetizirani O-triazinoni. S kombinacijo programa za načrtovanje DeepFrag, ki temelji na metodah globokega učenja in molekulskega sidranja, smo nato še načrtovali nove substituente na položajih 4 in 6 triazinonskega ogrodja. Izmed ovrednotenih in silico spojin se je kot posebej zanimiva izkazala potencialna uvedba sulfonske ali sulfonamidne skupine na fenil pripet na substitucijsko mesto 4, in sicer kot možen mimetik ene izmed fosfatnih skupin molekule ATP. Magistrsko delo prispeva k nadaljnjemu razvoju razreda triazinonskih katalitičnih zaviralcev topo IIα ter potrjuje uporabnost metod globokega učenja pri strukturno podprti optimizaciji učinkovin v zgodnjih fazah odkrivanja protirakavih zdravilnih učinkovin. DNA ; DNA damage ; Catalysis ; Topoisomerase Synthesis and Characterization of Heterocyclic Compounds ; Cancer therapeutics and mechanisms ; DNA and Nucleic Acid Chemistry
Authors: Youlin Deng | Jiyao Kang | Xiaoqun Duan | Yingjun Kong | Weiquan Xie | Dongjie Lei | Tingchun Wang | Guifeng Zhang
Source: Bioengineering (article, 2026-01-28)
Field: Materials Science — Biomaterials

Progress in the Expression, Purification, and Characterization of Recombinant Collagen Synthesized by expressing natural collagen sequences in specific hosts, recombinant collagen exhibits multiple advantages, encompassing a higher content of bioactive domains, enhanced antioxidant activity, the absence of viral pathogens, favorable hydrophilicity, reproducible production, and low immunogenicity. Consequently, it has found extensive use in applications ranging from biomaterials and pharmaceuticals to skincare. This review systematically explores various expression systems for recombinant collagen, including those utilizing <i>Escherichia coli</i>, <i>Pichia pastoris</i>, plants, insect baculovirus, and mammalian cells. It provides a detailed comparison of their differences and commonalities in terms of production efficiency, post-translational modification capability, and cost-effectiveness. Key separation and purification techniques for recombinant collage-notably precipitation, affinity chromatography, ion-exchange chromatography, and gel filtration chromatography are further introduced, with an in-depth analysis of the applicable scenarios and purification outcomes for each method. Finally, the review comprehensively summarizes the characterization methods for both the physicochemical properties and biological functions of recombinant collagen. For physicochemical properties, techniques covered include scanning electron microscopy, micro-differential thermal analysis, circular dichroism spectroscopy, SDS-PAGE, mass spectrometry, and Fourier-transform infrared spectroscopy. For biological functions, the focus is on its roles and the corresponding assessment methods in processes such as cell proliferation, migration, adhesion, and wound healing. Building upon this comprehensive overview, current challenges facing recombinant collagen are identified, and future directions are proposed, emphasizing the need to reduce R&D costs, refine testing methods for cosmetic products, and improve safety evaluation protocols to advance the field. Recombinant DNA ; Circular dichroism ; Size-exclusion chromatography ; Characterization (materials science) ; Affinity chromatography ; Enzyme ; Filtration (mathematics) Collagen: Extraction and Characterization ; Protein purification and stability ; Biopolymer Synthesis and Applications