jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Aris Suhardiman | Muhaimin | Anis Choerunisa | Yani Mulyani
Source: Tropical Journal of Natural Product Research (article, 2025-12-31)
Field: Chemistry — Organic Chemistry

Xanthine Oxidase Inhibition and Metabolite Profiling of Aquilaria malaccensis Lam Leaves Extract and Fraction Using FTIR-LCMS Clinically, hyperuricaemia is caused by increased uric acid synthesis catalysed by the enzyme xanthine oxidoreductase. This enzyme exists in two forms: xanthine dehydrogenase, which oxidises hypoxanthine to xanthine, and xanthine oxidase, which oxidises xanthine to uric acid. Agarwood leaves (Aquilaria malaccensis&nbsp;Lam.) possess antihyperuricemic activity. The flavonoid compounds contained in agarwood leaves are thought to inhibit the production of this enzyme. This study aimed to assess the inhibitory activity of agarwood leaf extracts and fractions against xanthine oxidase and to identify the active compounds in the extracts and fractions. Agarwood leaves were macerated with 96% ethanol and fractionated by liquid-liquid extraction with n-hexane, ethyl acetate, and water. The ethanol extract and fractions obtained were tested for their inhibitory activity against xanthine oxidase in vitro using a spectrophotometer at 295 nm. To determine the functional groups and active compounds, the extracts were analysed by Fourier transform infrared spectroscopy (FTIR), and the ethyl acetate fractions were analysed by liquid chromatography-mass spectrometry (LC-MS) and FTIR. The results showed that the percentage of xanthine oxidase inhibition was 92.05%, 47.88%, 91.17%, and 57.60% for the ethanol extract, n-hexane fraction, ethyl acetate fraction, and aqueous fraction, respectively. FTIR analysis showed the presence of O–H functional groups, while LC-MS analysis showed flavonoids as the main constituents. It can be concluded that the ethyl acetate fraction contains flavonoids that can inhibit the xanthine oxidase enzyme. Xanthine oxidase ; Xanthine ; Ethyl acetate ; Agarwood ; Uric acid ; Hypoxanthine ; Ethanol ; Flavonoid Wood and Agarwood Research ; Ginger and Zingiberaceae research ; Biological and pharmacological studies of plants
Authors: Imran Muhammad | Ghadeer M. Albadrani | Farida Irshad | Jamal Muhammad Asif | Assad Farooq | Irshad Anam | Saddam Hussain
Source: Plant Science Today (article, 2025-07-12)
Field: Materials Science — Polymers and Plastics

Implications, challenges, and prospects of industrial hemp as a sustainable natural fiber in Pakistan: An overview Industrial hemp (Cannabis sativa L.) is a sustainable source of fiber due to its fast growth rate and adaptability to diverse climates, and low demand for pesticides and water. Additionally, hemp fibers are versatile and used for a variety of products, including clothing, textiles, paper, and building materials. As a bast fibers with a high cellulose content, industrial hemp is both sustainable and resource-efficient sources. Considerations of environmental protection, as well as their intrinsic qualities like low density, high specific strength, and stiffness, increased researchers' interest in hemp fibers. This review examines the current status and significance of hemp fiber in the textile sector, comparing it with cotton and synthetic fibers while discussing its processing and use. Although, industrial hemp shows great promise, further research is needed to improve its quality and expand its applications. Hemp fiber processing is a significant issue in the textile sector, and thus this review provides comprehensive information on the complete value chain of hemp fiber, its challenges, and future implications. Natural (archaeology) ; Sustainable development ; Environmental planning ; Environmental science ; Geography ; Environmental protection ; Biology ; Archaeology ; Ecology Natural Fiber Reinforced Composites ; Polysaccharides Composition and Applications ; Tree Root and Stability Studies
Authors: Saidi Reddy Modugu | Gouthami Dasari | Satheesh Kumar Nukala | Ashok Kumar Bapuram | Raju Mannoori | Bandari Srinivas
Source: Asian Journal of Chemistry (article, 2025-12-31)
Field: Chemistry — Organic Chemistry

Design and Synthesis of Fused 1,2,3-Triazolo-Pyrano-Quinazoline Using Copper(I) Catalysis: In silico Molecular Docking, in vitro Tyrosine Inhibition and ADMET Studies In this work, the synthesis of novel 1,2,3-triazolo-pyrano-quinazoline conjugates (6a-n) using well-known copper-catalyzed CuAAC and C-H arylation cascade reactions is carried out. The anticancer activity of these conjugates was evaluated against two human cancer cell lines, MCF-7 and HepG-2. The results showed that conjugate 6e exhibited more potent activity compared to the standard drug erlotinib, while compounds 6b, 6d and 6f displayed slightly lower activity compared to the standard drug. These four potent compounds (6b, 6d, 6e and 6f) were assessed in a cell survival assay employing the normal breast cell line MCF-10A. None of them showed significant cytotoxicity, with IC50 values larger than 98.20 µM. In vitro tyrosine kinase EGFR inhibitory of four potent compounds were evaluated and results indicate that compound 6e exhibited higher EGFR inhibitory activity compared to the standard drug erlotinib. On the other hand, compounds 6b and 6f displayed lower activity compared to both the standard drug and compound 6e. Furthermore, the molecular docking studies were also performed on four potent conjugates and the results showed that these conjugates had more EGFR-binding interactions as compared to the standard drug erlotinib. Moreover, the in silico pharmacokinetic outline of the potent conjugates 6b, 6d, 6e and 6f was estimated by using SWISS/ADME and pkCSM and all the four conjugates followed Lipinski rule of five, Ghose, Veber, Egan and Muegge rules without any deviation. In silico ; Lipinski's rule of five ; Conjugate ; In vitro ; Biological activity ; IC50 ; Docking (animal) ; Cell culture ; Pharmacophore ; Drug Quinazolinone synthesis and applications ; Click Chemistry and Applications ; Multicomponent Synthesis of Heterocycles
Authors: Aanchal Loshali | G. Tripathi | Sandhya Bawa | Vidhu Aeri
Source: Journal of Applied Pharmaceutical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Betula utilis (Bhojpatra): A potent herb with its traditional uses, phytochemistry, clinical application, pharmacology, and toxicology Betula utilis D. Don, (B.utilis) commonly known as the Himalayan silver birch or Bhojpatra, is a long-lived member of the Betulaceae family and grows in the subalpine zones of the Himalayan region at elevations ranging from 2,700 to 4,500 m. This species of Betula genus holds significant value in traditional and folk medicine, particularly in Ayurvedic medicine, where its bark has been used to cure various illnesses, such as blood and ear infections, pneumonia, convulsions, skin ailments, and many more. Phytochemical investigations reveal that B. utilis is abundant in triterpenoids, flavonoids, phenols, vitamins, and essential oils, among other compounds. Pharmacologically, the species exhibits a wide range of activities, including anti-inflammatory, antimicrobial, anticancer, hepatoprotective, anti-psoriatic, anti-obesity, anti-urolithiasis, anticonvulsant, anti-HIV, and antioxidant properties. This study summarizes research on the botanical taxonomy, phytochemistry, pharmacological properties, and ethnomedicinal uses, of B. utilis that was published between 1968 and 2024. Furthermore, toxicological studies are also discussed to provide insights into the safety profile of this species, an essential consideration for its therapeutic applications. To retrieve literature, search engines, including PubMed, Scopus, and Google Scholar, were used. This comprehensive review provides detailed information on the traditional uses, phytochemical composition, pharmacological activity, and toxicological aspects of B. utilis by integrating traditional knowledge with current findings. These reviews aim to serve as a valuable resource for researchers to guide future investigations. Phytochemistry ; Herb ; Traditional medicine ; Biology ; Medicinal herbs ; Toxicology ; Pharmacology ; Medicine Plant-Derived Bioactive Compounds ; Seed and Plant Biochemistry
Authors: Zhibiao Yu | Xiaoping Zhou | Yuanfang Luo | Lei Liang | Hu Zheng | Zhangfeng Ding | Yihao Jiang
Source: Preprints.org (preprint, 2025-01-28)
Field: Chemistry — Analytical Chemistry

Integrated Metabolomic and Transcriptomic Analysis Reveals the Basis of the Difference in Flavonoid Accumulation in 6 Medicinal Tissues of Lotus (&lt;em&gt;Nelumbo nucifera &lt;/em&gt;Gaertn.) (1) Background: Lotus (Nelumbo nucifera Gaertn.) is an aquatic plant with a long history, with ornamental, edible, medicinal, and commercial value. All parts of lotus are important “homologous and different effects” medicinal herbs as distinct parts of the same plant with different medicinal effects. (2) Methods: Six representative medicinal parts of lotus were selected, i.e., lotus flower (Nelumbinis Flos, Flo), lotus petiolous (Nelumbinis Petiolus, Pet), lotus seedpod (Nelumbinis Receptaculum, Rec), lotus stamen (Nelumbinis Stamen, Sta), lotus seed (Nelumbinis Semen, Sem), and lotus plumule (Nelumbinis Plumula, Plu). Analyzed via UPLC-MS/MS for metabolite profiling and RNA sequencing for gene expression. Weighted gene co-expression network analysis identified several transcription factor families related to flavonoid synthesis. (3) Results: Distinct metabolite accumulation and gene expression patterns were observed, particularly in the flavonoid synthesis pathway. Key findings included important metabolic profiles in stamens, high flavonoid content in light-exposed tissues, and functional differentiation in seeds and plumules. The discovered transcription factor families are essential for flavonoid biosynthesis and contribute to molecular breeding and resource utilization. (4) Conclusion: This study provides an important theoretical basis for molecular breeding of lotus, quality control of medicinal materials, and the rational use of resources obtained from different medicinal parts of lotus. Lotus ; Nelumbo nucifera ; Flavonoid ; Metabolomics ; Lotus effect ; Transcriptome ; Biology ; Traditional medicine ; Botany ; Bioinformatics ; Medicine ; Gene ; Biochemistry Chromatography in Natural Products ; Phytochemical Studies and Bioactivities ; Traditional Chinese Medicine Analysis
Authors: Stefano Checchia | Daniele Bonavia | Davide Ferri | Ivo Alxneit | Elena Groppo | Alberto Ricchebuono | Paolo Lazzarini | Eleonora Vottero | Riccardo Pellegrini | Andrea Piovano | Catherine Dejoie | Céline Chizallet | Pascal Raybaud
Source: Research Square (preprint, 2025-02-04)
Field: Materials Science — Materials Chemistry

Pt nanoparticles breathe and reversibly detach from Al2O3 in hydrogen Nanoparticle ; Hydrogen ; Nanotechnology ; Materials science ; Chemical engineering ; Chemistry ; Engineering ; Organic chemistry Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Tingwei Zhou | Tao Xiong | Mengyang Fan | Qiao Chen | Yongchun Deng | Jianjun Li
Source: Processes (article, 2025-06-30)
Field: Materials Science — Materials Chemistry

Enhancing the K-Poisoning Resistance of Heteropoly Acid-Modified Ce/AC Catalyst for Low-Temperature NH3-SCR The combustion of biomass fuels releases alkali metals, which induce severe catalyst deactivation due to alkali metal (K) poisoning in low-temperature ammonia selective catalytic reduction (NH3-SCR) systems. To address this issue, this study developed a series of heteropoly acid (HPA)-modified Ce/AC catalysts prepared via incipient wetness impregnation. The low-temperature NH3-SCR performance (80–200 °C) of these catalysts was systematically evaluated, with particular emphasis on their denitrification activity and K-poisoning resistance. The silicotungstic-acid (TSiA)-modified Ce/Ac (TSiA-Ce/AC) catalyst showed an improvement (&gt;20%) in NO conversion activity under the K poisoning condition. The superior K-poisoning resistance of the TSiA-Ce/AC catalyst was attributed to the high density of Brønsted acidic sites and the strong K binding affinity of TSiA, which together protected active sites and preserved the standard SCR reaction pathway under K contaminations. This study proposes a novel strategy for enhancing catalyst K resistance in low-temperature NH3-SCR systems. Catalysis ; Heteropoly acid ; Chemistry ; Materials science ; Inorganic chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Ammonia Synthesis and Nitrogen Reduction ; Electrocatalysts for Energy Conversion
Authors: Yuejiao Yang | Zhiying Zhang | Ying Bai
Source: Foods (article, 2025-10-15)
Field: Chemistry — Organic Chemistry

Structural Properties and Anti-Inflammatory Activity of GLP-P, a Kefir-Derived Neutral Glycopeptide Bioactive glycopeptides, commonly present in natural foods, exhibit notable immunomodulatory and neuroprotective effects. However, naturally occurring low-molecular-weight glycopeptides have rarely been reported, and their structural and functional properties remain insufficiently explored. In this study, a low-molecular-weight glycopeptide complex (GLP-P) was isolated from kefir. The structure of GLP-P was characterized via molecular weight (Mw) determination, monosaccharide and amino acid composition analysis, Fourier transform infrared spectroscopy, methylation analysis, and nuclear magnetic resonance spectroscopy. GLP-P had a molecular weight of 1192 Da and mainly consisted of four monosaccharides (glucose 64.7%, galactose 34.4%, and others 2.0%) and eight amino acids (asparagine 30.89 ± 0.01 μg/mg, threonine 8.71 ± 0.04 μg/mg, serine 9.5 ±0.08 μg/mg and others.). The primary chain structure of GLP-P contained β-D-Galp-(1→4)-β-D-Glcp-(1→4)-α/β-D-Glcp linkages, including both α- and β-D-Glcp isomers. Notably, the HMBC spectrum of GLP-P exhibits putative O-glycosylation characteristics. Functionally, GLP-P significantly reduced IL-6 and TNF-α expression while enhancing IL-10 in LPS-stimulated RAW264.7 macrophages. These effects were associated with inhibition of the TLR4/NF-κB pathway. These findings suggest that low-molecular-weight GLP-P has shown potential efficacy in the treatment of inflammation in vitro. These results provide a theoretical basis for kefir glycopeptide development of functional foods and as an adjuvant therapeutic agent for inflammation-related disorders in the future. Glycopeptide ; Monosaccharide ; Amino acid ; Threonine ; Serine ; Methylation ; Biological activity ; Taurine Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Microbial Metabolites in Food Biotechnology
Authors: Yi Gao | Beien Zhu | Qingli Tang
Source: Scientia Sinica Chimica (article, 2025-08-06)
Field: Materials Science — Materials Chemistry

Theoretical advances of simulating the dynamic structures of metal nanocatalysts under reaction conditions 摘要 金属催化剂是多相催化反应中最为普遍使用的催化剂之一。长期以来，多相催化反应被认为是反应分子在结构固定的金属表面进行吸附、反应和脱附的过程。但近年来大量原位表征实验显示，金属催化剂表面的结构及组分在反应环境中都在不停发生变化。因此，基于固定的催化剂结构无法准确的构建真实反应条件下的”构效关系“。如何理解催化剂在反应环境中的结构及其原位实时的动态演变成为构建”构效关系“的关键。本文将首先简述本领域在理论方法上的近期重要进展，然后着重介绍我们课题组近年来自主发展的多尺度模拟方法和用其预测反应条件下的催化剂形貌结构及其原位动态变化的一些示例。最后我们对原位模拟的未来进行展望。 Nanomaterial-based catalyst ; Metal ; Materials science ; Biochemical engineering ; Computer science ; Engineering ; Metallurgy Catalytic Processes in Materials Science
Authors: Hsin‐Hui Shen | Xiangfeng Lai | Anton P. Le Brun | Chenguang Ding | Hsien‐Yi Hsu | Yajun Wang | Anton Y. Peleg
Source: Research Square (preprint, 2025-05-19)
Field: Chemistry — Organic Chemistry

Enhanced Antibacterial Properties of Lyotropic Liquid Crystalline Nanoparticles via Curvature Modulation Curvature ; Lyotropic ; Nanoparticle ; Materials science ; Liquid crystalline ; Lyotropic liquid crystal ; Chemical engineering ; Modulation (music) ; Nanotechnology ; Liquid crystal ; Geometry ; Optoelectronics ; Physics ; Mathematics Surfactants and Colloidal Systems ; Pharmacological Effects of Natural Compounds ; Advancements in Transdermal Drug Delivery
Authors: Yosuke Matsuo | Ryo Ohtsuka | Yoshinori Saito | Koji Yamada | Takashi Tanaka | Fumika Yakushiji
Source: ChemRxiv (article, 2025-08-19)
Field: Chemistry — Organic Chemistry

Stereochemical Revision of Brevipetins E and F: Opposite Atropisomerism in Ellagitannin Dimers Revealed through DFT-Based Spectroscopic Analysis Brevipetins E and F, ellagitannin dimers from Cleidion brevipetiolatum, were originally reported to bear both a 3,4-(Ra)-hexahydroxydiphenoyl (HHDP)-glucopyranose and a 3,4-(Ra)-HHDP-rhamnopyranose moiety. However, a detailed reevaluation of the reported electronic circular dichroism (ECD) data, supported by DFT-based 1H and 13C NMR chemical shift and ECD calculations, supports a stereochemical reassignment of these ellagitannins. Accordingly, the 3,4-HHDP-rhamnopyranose moiety in these compounds is reassigned to the (Sa)-atropisomeric configuration, in line with the observed reduction in Δε magnitudes relative to the constituent monomers. Atropisomer ; Ellagitannin ; Chemistry ; Stereochemistry ; Organic chemistry Axial and Atropisomeric Chirality Synthesis ; Molecular spectroscopy and chirality ; Biological Activity of Diterpenoids and Biflavonoids
Authors: Yosuke Matsuo | Ryo Ohtsuka | Yoshinori Saito | Koji Yamada | Takashi Tanaka | Fumika Yakushiji
Source: ChemRxiv (article, 2025-08-29)
Field: Chemistry — Organic Chemistry

Stereochemical Revision of Brevipetins E and F: Opposite Hexahydroxydiphenoyl Atropisomerism in Ellagitannin Dimers Revealed by DFT-Based Spectroscopic Analysis Brevipetins E and F, ellagitannin dimers from Cleidion brevipetiolatum, were originally reported to bear both a 3,4-(Ra)-hexahydroxydiphenoyl (HHDP)-glucopyranose and a 3,4-(Ra)-HHDP-rhamnopyranose moiety. However, a detailed reevaluation of the reported electronic circular dichroism (ECD) data, supported by DFT-based 1H and 13C NMR chemical shift and ECD calculations, supports a stereochemical reassignment of these ellagitannins. Accordingly, the 3,4-HHDP-rhamnopyranose moiety in these compounds is reassigned to the (Sa)-atropisomeric configuration, in line with the observed reduction in Δε magnitudes relative to the constituent monomers. Ellagitannin ; Atropisomer ; Stereochemistry ; Chemistry ; Organic chemistry Axial and Atropisomeric Chirality Synthesis ; Molecular spectroscopy and chirality ; Biological Activity of Diterpenoids and Biflavonoids
Authors: Esra Gürbüz | Emre Aksoy | Aytül Sandallı | Funda Bilgili Tetikoğlu | Engin Şeker | N. Kiran | Sinan Tetikoğlu | Hacer Muratoğlu | Mustafa Oğuzhan Kaya | Emine Akyüz Turumtay | Selcen Çelik Uzuner
Source: Research Square (preprint, 2025-07-08)
Field: Chemistry — Organic Chemistry

Cytotoxicity, Anti-microbial Activity, and Biochemical Alterations in Olive (Olea europaea L.) Extracts from Different Distances to the Yatağan Thermal Power Plant, Türkiye Olea ; Nutrient ; Contamination ; Human health ; Olive leaf ; Flavonoid ; Mediterranean climate ; Hydroxytyrosol Edible Oils Quality and Analysis ; Genomics, phytochemicals, and oxidative stress ; Essential Oils and Antimicrobial Activity
Authors: Poonam R Inamdar | Vishnu P Chaudhari | Shashikant V Bhandari | Somdatta Chaudhari | Pranali Polshettiwar
Source: Indian Journal of Biochemistry and Biophysics (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploration of DNA binding mode of Coumarin Glycoside Esculin by Multispectral and Molecular dynamics approaches Due to the unwanted and undesired effects of existing anticancer agents, medicinal chemists are exploring drugs from natural origin. Phytochemicals and their derivatives can be developed as Biologically diverse agents with fewer side effects. Therefore, exploration of the different biological activities of natural products had been a keen interest in repurposing of the drugs. Present study focuses on the analysis of DNA (Deoxyribonucleic Acid) interactions of esculin using spectroscopic and molecular docking, simulation techniques, and MMGBSA (Molecular Mechanics Generalizing Born Surface Area) calculations. We used different spectral techniques to investigate the interactions of esculin with DNA. FTIR (Fourier Transform Infra Red Spectroscopy) spectral studies suggested the primary formation of non-covalent bond between esculin and the nitrogen base of DNA, stating the primary analysis of interactions. The observation revealed that the UV-visible (UltraViolet) spectra of esculin exhibited perturbations in the presence of CT (Calf thymus) DNA and interacted with DNA in the groove binding mode. The hyperchromic effect was determined by the increase in the absorbance value of esculin in the presence of DNA, and the binding constant (Kb) value of esculin was 2.327 ± 0.09 × 103 M-1. By conducting circular dichroism and viscometric analysis of DNA in the presence of esculin, we could support the groove binding mode of esculin. In Silico studies suggested that esculin has bound in the major groove between the base pairs with 6 Hydrogen bond interactions with different nucleobases. Molecular simulation analysis supported the results with lowest RMSD (Root mean square deviation), stating the stable complex of PDB (Protein Data Base) and esculin. MMGBSA analysis suggested that significant contributions from van der Waals interactions made the overall binding favorable. These findings can lead to design of DNA interacting esculin based derivatives exhibiting the anticancer potential. Coumarin ; Multispectral image ; Glycoside ; DNA ; Chemistry ; Dynamics (music) ; Computational biology ; Biochemistry ; Stereochemistry ; Biology ; Organic chemistry ; Geography ; Remote sensing ; Physics Nonlinear Optical Materials Research ; Free Radicals and Antioxidants ; Synthesis and biological activity
Authors: Aihong Zhou | Yan Wang
Source: Polymers (article, 2025-07-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electromagnetic Wave-Absorption Properties of FDM-Printed Acrylonitrile–Styrene–Acrylate/Multi-Walled Carbon Nanotube Composite Structures The growing need for lightweight, customizable electromagnetic wave absorbers with weather resistance in aerospace and electromagnetic compatibility applications motivates this study, which addresses the limitations of conventional materials in simultaneously achieving structural efficiency, broadband absorption, and environmental durability. We propose a fused deposition modeling (FDM)-based approach for fabricating lightweight wave-absorbing structures using acrylonitrile-styrene-acrylate (ASA)/multi-walled carbon nanotube (MWCNT) composites. Results demonstrate that CST Studio Suite simulations reveal a minimum reflection loss of -18.16 dB and an effective absorption bandwidth (RL < -10 dB) of 3.75 GHz for the 2 mm-thick composite plate when the MWCNT content is 2%. Through FDM fabrication and structural optimization, significant performance enhancements are achieved: The gradient honeycomb design with larger dimensions achieved an effective absorption bandwidth of 6.56 GHz and a minimum reflection loss of -32.60 dB. Meanwhile, the stacked stake structure exhibited a broader effective absorption bandwidth of 10.58 GHz, with its lowest reflection loss reaching -22.82 dB. This research provides innovative approaches for developing and manufacturing tailored lightweight electromagnetic wave-absorbing structures, which could be valuable for aerospace stealth technology and electromagnetic compatibility solutions. Materials science ; Reflection loss ; Carbon nanotube ; Acrylonitrile butadiene styrene ; Composite material ; Composite number ; Fused deposition modeling ; 3D printing Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies