jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhixuan Huang | Jiayi Liu | Xu Zheng | Xinrong Geng | Jinlong Tan | Yangwen Ai | Hui Li | Dongyue Zhou
Source: Frontiers in Immunology (article, 2026-02-24)
Field: Chemistry — Organic Chemistry

Integrating bioinformatic prediction and the “gut microbiota-inflammation-skin axis” to decipher the mechanisms of quercetin (from Evodia rutaecarpa) in diabetic wound healing This study demonstrated that Que promoted diabetic wound healing by modulating the "gut microbiota-inflammation-skin axis", thereby reducing systemic inflammation and enhancing local angiogenesis. Wound healing ; Diabetic foot ulcer ; Downregulation and upregulation ; Gut flora ; Diabetes mellitus ; Context (archaeology) ; Diabetic foot ; Inflammation Quinazolinone synthesis and applications ; Wound Healing and Treatments ; Berberine and alkaloids research
Authors: Federica Rulli | Sergi Ordeix | Roger Bresolí‐Obach | Santi NONELL | Josep Saurí | C. Ribas-Font | Alexandr Shafir | Raimon Puig de la Bellacasa | Ana B. Cuenca
Source: Journal of the American Chemical Society (article, 2026-01-12)
Field: Chemistry — Organic Chemistry

Catellani-Inspired BN-Aromatic Expansion: A Versatile Tool toward π-Extended 1,2-Azaborines with Tunable Photosensitizing Properties BN-isosterism, the replacement of carbon-carbon units with boron-nitrogen pairs in organic frameworks, offers a powerful means to create novel compounds, yet methods to access larger BN-containing polyaromatic cores remain scarce. Leveraging our recently developed multigram-scale synthesis of BN-naphthalene, we now combine it with a Catellani-type arene extension (Pd(OAc)<sub>2</sub>/P(2-furyl)<sub>3</sub>, norbornene) to rapidly access diverse extended BN-embedded polyaromatic cores. This strategy delivers BN-embedded benzo[<i>c</i>]phenanthridines and curved 8- and 7-membered ring-fused derivatives, as well as BN-embedded benzofluorenones in both normal and inverse BN-vector orientations. Importantly, the ability to access both directional BN isomers, in addition to the parent C═C core, provides a rare opportunity to directly interrogate the effect of the presence and sense of the BN moiety. Most notably, light-induced singlet oxygen (<sup>1</sup>O<sub>2</sub>) generation promoted by the benzofluorenone core shows a more than 10-fold enhancement in the "boron-up" BN isostere, while dropping to negligible levels upon inversion of the BN unit. This work thus offers a blueprint for experimental electronic tuning of optically responsive organic materials through BN-mapping. Singlet oxygen ; Blueprint ; Inversion (geology) ; Core (optical fiber) ; Inverse Organoboron and organosilicon chemistry ; Covalent Organic Framework Applications ; Synthesis and Properties of Aromatic Compounds
Authors: Harini Wimalasekera | Khetpakorn Chakarawet | Anitha Alanthadka | R. David Britt | Natia L. Frank
Source: Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences (article, 2026-01-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optical gating in electronically bistable spin systems for quantum science Quantum sensing utilizes the exquisite sensitivity of quantum states to external field (magnetic, electric, thermal and electromagnetic) to detect and measure physical quantities of interest with unprecedented sensitivity and accuracy. Here we propose an indirect strategy for quantum sensing in molecular systems based on the response of structurally bistable ligands to external stimuli, which in turn modulate the quantum states of central transition metal ions. We have recently reported the optical gating of spin-charge states in cobalt semiquinones from an ls-Co(III)catSQ•- (doublet S = ½ qubit state) to an hs-Co(II)(SQ•-)2 (hs-Co(II) S = 3/2 state) via photochromic ligands. Here, we demonstrate optical gating by CW X-band electron paramagnetic resonance (EPR) spectroscopy between the ls-Co(III)SQ•- state with an isotropic g ~ 2.00 to the hs-Co(II)(SQ)2 state with g ~ 2.48 and 5.0. Pulsed EPR experiments via inversion recovery and Hahn echo sequences reveal slow spin dynamics (T1 and Tm) of the doublet Co(III)catSQ•- state that change subtly as a function of irradiation. Contributions from cross-relaxation, rotational averaging of hyperfine and nuclear diffusion are proposed. By leveraging bistable systems that respond to the local environment, an indirect strategy for quantum sensing is proposed for quantum information protocols. This article is part of the discussion meeting issue 'Excitonic frontiers'. Bistability ; Quantum ; Qubit ; Spin (aerodynamics) ; Gating ; Hyperfine structure ; Quantum sensor ; Quantum system ; Quantum state Magnetism in coordination complexes ; Electron Spin Resonance Studies ; Photochemistry and Electron Transfer Studies
Authors: Revathi Sarvepalli | Divya Battala | Vardhan Ediga | Charunya K | Sai Manu Katta | Varalakshmi Kunda | Ramesh Y | Prapurna Chandra Y
Source: Journal of Pharmaceutical and Biological Research (article, 2026-03-21)
Field: Materials Science — Biomaterials

Preparation and Evaluation of Herbal Cream Formulated from Calotropis gigantea Leaves The present study aimed to formulate and evaluate a topical herbal cream using the leaf extract of Calotropis gigantea. Medicinal plants serve as an important source of bioactive compounds with significant therapeutic potential. Calotropis gigantea, widely used in traditional medicine, possesses antimicrobial, anti-inflammatory, and wound-healing properties. Fresh leaves were collected, authenticated, shade dried, pulverized, and subjected to Maceration extraction using propylene glycol. Preliminary phytochemical screening confirmed the presence of alkaloids, flavonoids, tannins, glycosides, saponins, and terpenoids. An oil-in-water (O/W) emulsion-based cream was formulated using suitable excipients. Four trial formulations (F1C–F4C) were prepared and evaluated for physicochemical properties including organoleptic characteristics, pH, spreadability, washability, phase separation, and skin irritation. The prepared formulations showed smooth texture, faint yellow color, pleasant odor, and semi-solid consistency. No irritation, erythema, edema, or phase separation was observed. Spreadability values indicated good applicability. The optimized formulation exhibited acceptable pH suitable for skin application. The study confirms the feasibility of developing a stable and safe herbal topical preparation using Calotropis gigantea leaf extract with potential therapeutic applications. Maceration (sewage) ; Organoleptic ; Phytochemical ; Calotropis procera ; Folk medicine ; Medicinal plants Phytochemistry and Bioactive Compounds ; Ethnobotanical and Medicinal Plants Studies ; Phytochemistry and Biological Activities
Authors: Xiahe Chen | Dawei Li | Jianhua Zhang | Yuanbin She | Yun-Fang Yang
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Theoretical study on the geometry, aromaticity and electronic properties of porphyrin analogues Density functional theory calculations were employed to investigate a family of porphyrin analogues differing in macrocyclic size and bridging motif. Porphyrin ; Aromaticity ; Bridging (networking) ; Density functional theory ; Electronic structure Porphyrin and Phthalocyanine Chemistry ; Synthesis and Properties of Aromatic Compounds ; Fullerene Chemistry and Applications
Authors: Hyeokjun Kim | Hyobin Ham | Chang Hyeok Lim | Jin Su Park | Seunghwan Roh | Hak June Lee | Myeongjae Lee | Jinho Keum | Se Young Park | Jeong Woo Park | Seongjae Lee | H. Bhang | Seunghan Lee | Hyunwoo Jo | Yong Hyun Jo | J. Felix Shin | Wan Ki Bae | Chan‐mo Kang | Moon Sung Kang | BongSoo Kim
Source: Nature Communications (article, 2026-03-19)
Field: Materials Science — Materials Chemistry

Photoresist-guided indirect photopatterning of quantum dots via carbene-mediated ligand thermocrosslinking Colloidal quantum dots (QDs) are leading candidates for next-generation optoelectronics owing to their tuneable bandgaps, narrow emission linewidths, and high luminescence quantum yields. For virtual-, augmented-, and mixed-reality display applications of these materials, patterning full-color QDs at μm-length scales is essential. However, existing photolithographic approaches often degrade QD luminance characteristics by exposing them to harsh processing conditions, or they compromise the structural fidelity of the resulting patterns. Here we report a photoresist-guided indirect (PIN) photopatterning strategy that includes (i) lithographic formation of sacrificial PR patterns, (ii) deposition of a crosslinked QD film on top, and (iii) PR stripping that removes the sacrificial PR, leaving behind crosslinked QD patterns on the substrate. QD crosslinking is mediated by a diazo-based ligand thermocrosslinker, Diazo-4-LiXer. Leveraging low-temperature (110-120 °C)-activated carbene chemistry, Diazo-4-LiXer bridges neighbouring QDs while maintaining their intrinsic photoluminescence and electroluminescence through repeated processing. Moreover, Diazo-4-LiXer enables thermocrosslinking without affecting the underlying photoresist pre-patterns, which serve as structural templates determining the thickness and fidelity of the QD patterns. Using PIN photopatterning, we realize high-fidelity RGB patterns exceeding 4,000 pixels per inch resolution and demonstrate integration-level scalability by fabricating a 10 × 10 passive-matrix full-colour RGB QD-LED array. Quantum dot ; Photoluminescence ; Electroluminescence ; Lithography ; Photoresist ; Luminescence ; Photolithography Quantum Dots Synthesis And Properties ; Nanofabrication and Lithography Techniques ; Photonic Crystals and Applications
Authors: Somin Park | Durga Chandrashekhar | Nan Gan | Filip Aniés
Source: Journal of Materials Chemistry C (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Functional organic room-temperature phosphorescent materials Functionalizing organic RTP materials widens their scope and endows them with immense applicability across diverse fields. These functionalities can either be intrinsic or transductive, with multiple design strategies preferring polymeric systems. Phosphorescence ; Simplicity ; Optical materials ; Phosphorescent organic light-emitting diode ; Catalysis Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Perovskite Materials and Applications
Authors: Zhifei Zhu | Huirong Huang | Binxin LIU | Qian Wang (32718) | J.S.T. Huang
Source: Materials Science (article, 2026-03-04)
Field: Materials Science — Materials Chemistry

Density Functional Study of Intramolecular Proton Transfer Mechanisms in Dithienylethylene-based Molecular Switches Dithienylethylene-based photochromic dyes, featuring excellent thermal stability, fatigue resistance, and rapid response, have drawn significant interest. The function of the dithiophene ethylene dye molecular switch was experimentally found to be realized by visible-light phototropic intramolecular proton transfer reactions rather than conventional UV excited-state intramolecular proton transfer reactions. This paper used density functional theory to investigate the theoretical calculation of the-molecular proton transfer reaction driven by dithienene ethylene dye. The Frank-Condon excitation wavelength of the OH configuration / NH configuration agrees well with that reported in the experimental literature, indicating that the method used for theoretical chemical calculations in this study is reasonable. Under light action, the S0→S1 transition makes the distance of C1-C2 extended from 1.55Å to 1.58Å without destroying the bonding between C1 and C2 atoms of OH configuration. The study of the intramolecular proton transfer reaction shows that the energy barrier of the intramolecular proton transfer process of S0 passing through the TS0 transition state to generate S'0 and the intramolecular proton transfer process of S1 passing through the TS1 transition state to generate S'1 is low, and the reaction is completed by only red light of about 800 nm or infrared light with a longer wavelength, whereas, if the decisive speed step of S0→S*0→S1→TS1→S'1→S'0 is passed through S0→S*0 excitation process, need UV light 367nm to complete the whole process reaction, explaining the experiment of dithiophene ethylene visible light excitation by intramolecular proton transfer reaction to complete the molecular switching function of the C1-C2 bond opening and UV excitation of non-excited state intramolecular proton transfer results. This study provides a theoretical foundation for designing fully visible-light-driven dithienylethylene systems and developing visible-light-responsive fluorescent probes for detecting water pollutants and enabling intelligent environmental sensing. Intramolecular force ; Proton ; Density functional theory ; Excitation ; Photochromism ; Ground state ; Chromophore Photochromic and Fluorescence Chemistry ; Photochemistry and Electron Transfer Studies ; Luminescence and Fluorescent Materials
Authors: Arun K. Ghosh | Amlan J. Bhattacharjee | Uttara Jayashankar | Sydney N. Bogan | Andrew D. Mesecar
Source: Organic & Biomolecular Chemistry (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Ugi multicomponent reactions of optically active aldehydes and chiral aminoindanols: diastereoselective synthesis of bisamides relevant to SARS-CoV-2 Mpro inhibitors We have investigated diastereoselective Ugi-multicomponent reactions (Ugi-MCR) relevant to bis-amide scaffolds related to SARS-CoV-2 main protease (Mpro) inhibitors. The studies were mainly focussed on development of diastereoselective tools for generation of Ugi products. Ugi reactions using either chiral aldehyde or chiral amine provided bis-amide derivatives with marginal diastereoselectivity. However, the reaction with a matched combination of (<i>R</i>)-isopropylidene glyceraldehyde and (1<i>S</i>,2<i>R</i>)-aminoindanol derivatives provided good diastereoselectivity, up to a dr of 91 : 9. The stereochemistry of 1,2-aminoindanol plays an important role in diastereoselectivity. The stereochemical outcome of the MCR reaction was rationalized using Felkin transition state models. The Ugi-MCR products generated from these studies did not show any appreciable SARS-CoV-2 Mpro inhibitory activity. Amine gas treating ; Aldehyde ; Ugi reaction ; Optically active ; Chemical synthesis ; Protease Multicomponent Synthesis of Heterocycles ; Phosphorus compounds and reactions ; Chemistry and Chemical Engineering
Authors: Tristan Myers | So Jung Park | Arthi Jayaraman
Source: Soft Matter (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Phase diagrams of conformationally asymmetric pentablock copolymer melts: a theory and simulation study Conformational asymmetry, a difference in Kuhn length between two monomers, is known to shift the order-order transition (OOT) boundaries of block copolymer (BCP) melts and stabilize complex morphologies (<i>e.g.</i>, Frank-Kasper phases) with enticing optical and transport properties. In this work, we investigate the influence of conformational asymmetry on the self-assembly of A<sub><i>x</i></sub>B<sub><i>y</i></sub>A<sub><i>z</i></sub>B<sub><i>y</i></sub>A<sub><i>x</i></sub> pentablock copolymers (pentaBCPs) by adopting our previously developed workflow involving self-consistent field theory (SCFT) calculations and coarse-grained (CG) molecular dynamics (MD) simulations aided by the RAPSIDY protocol. For varying conformational asymmetry ratios, CAR ≡ <i>β</i><sub>A</sub>/<i>β</i><sub>B</sub>, where <i>β</i><sub><i>i</i></sub> is related to the Kuhn length of each block, SCFT shows shifts in the OOTs as CAR changes. For example, as CAR increases, the stability window widths of the hexagonally closed-packed cylinder and body-centered cubic spherical phases expand. To further understand the effect of CAR on chain conformations, we conduct MD simulations using two CG models - the 'semiflexible' chain model and the 'unequal-bead-diameter' (UBD) model. To vary CAR, in the 'semiflexible' chain model we vary the stiffness of A and B blocks, and in the UBD chain model we vary the A bead diameter with respect to the B bead diameter. The simulated phase behavior is qualitatively similar with both models and agrees to a large extent with the predicted phase diagram from SCFT. The normalized chain end-to-end distance and A-B interface width are consistent between both models and generally insensitive to CAR. However, the normalized lamellae periodicity expands with increasing conformational asymmetry (<i>i.e.</i>, as CAR moves away from 1) for the semiflexible chain model, and the opposite is observed with the UBD chain model. Phase diagram ; Copolymer ; Phase (matter) ; Chain (unit) ; Diagram Block Copolymer Self-Assembly ; Polymer crystallization and properties ; Advanced Polymer Synthesis and Characterization
Authors: Jihoon Lee | Min-Koo Choi | Im-Sook Song
Source: Archives of Pharmacal Research (article, 2026-04-10)
Field: Materials Science — Biomaterials

Recent paclitaxel formulation strategies: expanding the therapeutic index by addressing biopharmaceutical and toxicity limitations Paclitaxel (PTX) is a standard-of-care antineoplastic agent that stabilizes microtubules. However, its clinical utility is limited by dose limiting toxicities (e.g., myelosuppression and neuropathy), influencing decades of formulation development. Therefore, this review aims to analyze formulation strategies developed to address the three primary limitations. First, solvent-free formulations (e.g., albumin-bound PTX) mitigated the solvent-related toxicity and nonlinear pharmacokinetics of Cremophor EL-based PTX, improving the safety profile by eliminating hypersensitivity reactions. Second, intravenous formulations using liposomes or polymeric micelles for mitigating dose limiting toxicities via prolonged circulation and enhanced tumor retention demonstrated inconsistent clinical translation. Recently, active targeting platforms aimed to keep PTX largely inactive systemically while promoting mechanism-triggered delivery or tumoral uptake are under preclinical evaluation to expand the therapeutic index. Third, poor oral bioavailability, attributed to P-glycoprotein (P-gp)-mediated efflux and first-pass metabolism, was addressed via two strategies: gut-specific P-gp inhibition and lipid-based bypass formulations; however, interpatient absorption variability remains limited. In this review, decades of formulation research, tracing the evolution of PTX from a challenging molecule to a versatile therapeutic platform, were synthesized, highlighting the effect of addressing key biopharmaceutical and toxicity limitations in expanding its therapeutic index. Additionally, we examined the factors contributing to the frequent failure of passive targeting strategies to separate tumor exposure from systemic toxicity in human solid tumors. In conclusion, understanding PTX formulation strategies may facilitate future therapies to adopt flexible administration routes, incorporate biomarker-guided decision-making, and achieve controlled systemic exposure to reduce intrinsic dose-limiting toxicities. Biopharmaceutical ; Toxicity ; Therapeutic index ; Pharmacokinetics ; Paclitaxel ; Limiting ; Liposome ; Drug Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Drug Transport and Resistance Mechanisms
Authors: Karishma S. Kamble | Lalit G. Rathi | Nilesh A. Karande
Source: Asian Journal of Chemistry (article, 2026-01-31)
Field: Chemistry — Organic Chemistry

Regioselective NBS-Mediated Synthesis of Indolyl–1,2,3-triazole Hybrids as Potent Anti-breast Cancer Agents with Reduced Nephrotoxicity The growing demand for targeted cancer therapeutics with minimal systemic toxicity has directed the exploration of heterocyclic scaffolds with multifunctional potential. In this study, we designed and synthesised a series of indolyl-1,2,3-triazole compounds (IIIA1-III14) via a regioselective NBS-mediated coupling protocol, combining key pharmacological features of the indole and triazole moieties. All the fourteen derivatives were structurally validated using spectral and elemental analysis. Their antiproliferative activity was assessed against MCF-7 breast cancer cells, revealing that some derivatives surpassed adriamycin in efficacy. Compounds featuring chloro or fluoro substituents at the 5- or 6-positions on the indole core and methyl groups on the triazole ring, demonstrated potent cytotoxicity, with IIIA6, IIIA7 and IIIA14 showing IC50 values between 3.7 and 10.9 µM. Further safety evaluation of IIIA14 using HEK 293T kidney cells confirmed limited cytotoxicity at effective doses. These findings highlight the promise of indolyl-triazole hybrids, particularly IIIA14, as selective anti-breast cancer agents with an improved safety profile suitable for future therapeutic development. Indole test ; Regioselectivity ; Cytotoxicity ; Nephrotoxicity ; Cancer ; Quinazolinone ; Triazole ; Cancer cell Click Chemistry and Applications ; Synthesis and biological activity ; Synthesis of Indole Derivatives
Authors: L. De Los Santos Valladares | Jaime López-Luna | C.H.W. Barnes | Greta Rosas-Saito | Abraham Vidal-Limon | ARTURO ISAIAS MTZ-ENRIQUEZ | Nicolaza Pariona
Source: Apollo (University of Cambridge) (article, 2026-03-18)
Field: Materials Science — Materials Chemistry

Eco-friendly synthesis of Cu nanoparticles using agave syrup: antifungal activity and molecular mechanism against plant pathogenic fungus Agave ; Antifungal ; Nanoparticle ; Surfactin ; Penetration (warfare) ; Nanobiotechnology ; Transmission electron microscopy ; Molecular dynamics ; Cell wall Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging ; Coagulation and Flocculation Studies
Authors: Yusuke Kubota | Ayako Hohsaka | Eishu Hirata | Kosuke Kuroda
Source: The Journal of Toxicological Sciences (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

A zwitterionic solvent for &lt;i&gt;in vitro&lt;/i&gt; toxicity tests of insoluble compounds OE<sub>2</sub>imC<sub>3</sub>C, a zwitterionic liquid, has attracted considerable attention as an emerging solvent with low toxicity. However, the safety data in research reports are limited, and its applicability to toxicity tests remains unclear. Therefore, we investigated the detailed safety profile of OE<sub>2</sub>imC<sub>3</sub>C and found that it was negative in both the bacterial reverse mutation and chromosome aberration tests, indicating no concern for genotoxicity. The hepatocellular toxicity of OE<sub>2</sub>imC<sub>3</sub>C stock solution (OS) was lower than that of dimethyl sulfoxide (DMSO). OS was widely applied and gave correct hepatocellular toxicity of ellagic acid (a functional food molecule with anticancer, antioxidant, and other properties), based on the high solubility. In contrast, DMSO revealed false toxicity in the test because the undissolved ellagic acid crystals damaged the cells. The general applicability of OS to food-related compounds was confirmed using Hansen solubility parameters. OS is a unique solvent capable to prevent artifacts in toxicity assays involving poorly soluble compounds such as food and drug molecules. Toxicity ; Dimethyl sulfoxide ; Solvent ; Ellagic acid ; Solubility ; Chromosome aberration Surfactants and Colloidal Systems ; Drug Solubulity and Delivery Systems ; Electron Spin Resonance Studies