jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yufei Liu | Liang Luo
Source: Chinese Science Bulletin (Chinese Version) (article, 2025-05-01)
Field: Chemistry — Organic Chemistry

Recent research progress of polydiacetylene materials for biomedical applications 聚二炔（polydiacetylene，PDA）材料是一类具有交替碳-碳双键（C=C）和三键（C≡C）的共轭高分子材料，具有独特光学性质和比色能力。新合成的PDA呈现蓝色且无荧光特性，当其暴露于环境刺激时，如pH、温度、电应力、机械应力等发生变化时，会出现由蓝色到红色的转变，且产生明显荧光，这一特性使其在生物传感领域应用广泛。同时，PDA的拉曼光谱位于细胞沉默区（1800~2800 cm-1），不受蛋白质、核酸等生物大分子的干扰。本文介绍了一种具有水溶性和可官能团化的PDA材料，其展现出超强的拉曼信号和超高的灵敏度，表面修饰后能够靶向不同的细胞，将拉曼成像技术与双光子成像协同后，还能进行深层组织成像，凸显其在成像领域巨大的应用前景。PDA还表现出良好的仿生性能，通过掺入生物分子或对其分子结构进行设计，将其制备成脂质体、纳米纤维等形式，能够对环境变化做出响应，在间接生物传感、组织工程、药物递送领域都有很好的应用。同时，我们还发现PDA材料在光氧化条件下，能够降解成无毒小分子，具有活性氧响应性，展现了其在体内应用的前景。在这篇综述中，我们介绍了PDA材料优良的性质，总结了其在拉曼成像、生物传感、组织工程、药物递送领域的最新进展，揭示了PDA材料的多功能性以及其在疾病诊疗中的优势。 Computer science Polydiacetylene-based materials and applications ; Supramolecular Self-Assembly in Materials ; Polymer composites and self-healing
Authors: Tohira Banoo | Abhijit Ghosh | Priyasha Mishra | Sanhita Roy | Subbiah Nagarajan
Source: RSC Medicinal Chemistry (article, 2025-01-01)
Field: Materials Science — Biomaterials

Biocompatible glycolipid derived from bhilawanol as an antibiofilm agent and a promising platform for drug delivery Stimuli-responsive smart materials for biomedical applications have gained significant attention because of their potential for selectivity and sensitivity in biological systems. Even though ample stimuli-responsive materials are available, the use of traditional Ayurvedic compounds in the fabrication of pharmaceuticals is limited. Among various materials, gels are one of the essential classes because of their molecular-level tunability with little effort from the environment. In this study, we report a simple synthesis method for multifunctional glycolipids using a starting material derived from biologically significant natural molecules and carbohydrates in good yields. The synthesized glycolipids were prone to form a hydrogel by creating a 3D fibrous architecture. The mechanism of bottom-up assembly involving the molecular-level interaction was studied in detail using SEM, XRD, FTIR, and NMR spectroscopy. The stability, processability, and thixotropic behavior of the hydrogel were investigated through rheological measurements, and it was identified to be more suitable for biomedical applications. To evaluate the potential application of the self-assembled hydrogel in the field of medicine, we encapsulated a natural drug, curcumin, into a gel and studied its pH as a stimuli-responsive release profile. Interestingly, the encapsulated drug was released both in acidic and basic pH levels at a different rate, as identified using UV-vis spectroscopy. It is worth mentioning that the gelator used for fabricating smart soft materials displays significant potential in selectively compacting the biofilm formed by <i>Streptococcus pneumoniae</i>. We believe that the reported multifunctional hydrogel derived from bhilawanol-based glycolipid holds great promise in medicine. Biocompatible material ; Drug delivery ; Drug ; Glycolipid ; Chemistry ; Nanotechnology ; Pharmacology ; Materials science ; Biomedical engineering ; Medicine ; Biochemistry Supramolecular Self-Assembly in Materials ; RNA Interference and Gene Delivery ; Lipid Membrane Structure and Behavior
Authors: Xiaoqing Cong | Xiaoxi Man | Xiao Shu-yun | Yuxuan Li | Xiling Li | Mingshan Zheng | Jun Zhe Min
Source: Arabian Journal of Chemistry (article, 2025-09-08)
Field: Chemistry — Spectroscopy

Evaluation of the fluorescent chiral derivatization reagent DBMA for targeting amino functional groups: An application in the analysis of DL-amino acids in the saliva of patients with diabetes The study developed a novel chiral fluorescence (FL) derivatization reagent, ( R )-1-(7-( N,N -dimethylsulfamoyl)-benzo[ c ][1,2,5]oxadiazol-4-yl)-2-methylpyrrolidine-2-carboxylic acid (DBMA), targeting the amino functional group. Eighteen DL-amino acids were tested for chiral separation efficiency using ultra-performance liquid chromatography-FL (UPLC-FL). DBMA and DL-amino acids formed diastereomers following reaction conducted at 40°C for 30 min, employing 1-(3-dimethylaminopropyl)-3-ethylcarbohydrazide (EDC) and hydroxybenzotriazole (HOBt) condensation agents. The analysis was performed using a BEH C18 column (2.1 × 100 mm, 1.7 μm) with detection wavelengths set at 460 nm (excitation) and 550 nm (emission). The mobile phase consisted of two components: an aqueous phase containing 10 mM ammonium acetate with 0.05% formic acid (FA), and an organic phase comprising either 0.1% FA in acetonitrile or 0.1% FA in MeOH. The results demonstrated that the Rs was 1.51-4.40, indicating a favorable chiral separation effect. Furthermore, the method was extended to the simultaneous detection of four DL-amino acids (DL-Asp, DL-Thr, DL-Ile, and DL-Lys) from 31 healthy volunteers and 19 diabetic patients. The R 2 was ≥ 0.9991 in the 5-2000 μM concentration range, with a limit of detection ranging from 2.5 to 25 pmol. The intraday and interday precisions ranged from 1.13% to 9.25%. Diabetic patients exhibited notably elevated average concentrations of D-Asp, DL-Thr, L-Ile, and DL-Lys in their saliva, in contrast to healthy volunteers. The disparity was determined to have statistical significance ( p &lt; 0.01). Furthermore, the ratios of D/L-Asp, D/L-Thr, and D/L-Lys were statistically significant ( p &lt; 0.01). DBMA, a novel fluorescent chiral derivatizing agent, enables enantioselective detection of D/L-amino acid biomarkers in biological matrices. This introduces an innovative chiral derivatization agent for studying chiral metabolomics. Derivatization ; Diastereomer ; Formic acid ; Reagent ; Fluorescence ; Detection limit ; Amino acid ; Ammonium acetate Analytical Chemistry and Chromatography ; Amino Acid Enzymes and Metabolism ; Molecular Sensors and Ion Detection
Authors: Meng Gao | Fang Xiang | Jia Deng | Xianyong Bu | You Zhou | J. Y. Zhang | Yue Weng
Source: Research Square (preprint, 2025-04-07)
Field: Chemistry — Organic Chemistry

Electro-induced C-H/S-H Cross-Coupling for the Functionalization/Macrocyclization of Cysteine-Containing Peptides Surface modification ; Cysteine ; Chemistry ; Coupling (piping) ; Combinatorial chemistry ; Posttranslational modification ; Stereochemistry ; Biochemistry ; Materials science ; Enzyme Sulfur-Based Synthesis Techniques ; Click Chemistry and Applications ; Chemical Synthesis and Analysis
Authors: Sani Ega Priani | Aulia Fikri Hidayat | Taufik Muhammad Fakih
Source: Pharmacia (article, 2025-06-27)
Field: Materials Science — Materials Chemistry

Improving the solubility of remdesivir–cyclodextrin encapsulations in water-saturated 1-octanol solution: A molecular dynamics simulation study Remdesivir was selected as a treatment for viral infections due to its efficacy as an antiviral agent against various RNA viruses such as Ebola and coronaviruses. The drug exerts its benefits during the later stages of viral infection, particularly post-fusion, endocytosis, translation, and proteolysis within host cells. It integrates into emerging viral RNA chains, disrupting transcription and ultimately inhibiting replication. However, its low water solubility poses limitations for clinical development. To enhance its solubility, current efforts focus on creating drug inclusion complexes using cyclodextrin derivatives. In this study, in silico techniques, including molecular docking and molecular dynamics simulations, were employed to investigate the molecular mechanisms and stability of remdesivir encapsulation using cyclodextrin derivatives. Various cyclodextrins were utilized, including beta-cyclodextrin, hydroxypropyl-beta-cyclodextrin (HPBCD), and sulfobutylether-beta-cyclodextrin (SBCD), docked against remdesivir. Molecular dynamics simulations were conducted in a water-saturated 1-octanol environment, a biphasic solvent system frequently used to mimic biological membrane conditions and assess solubility and partitioning behavior. Molecular docking results indicated that the complexes of remdesivir with HPBCD and SBCD exhibited the lowest binding energies of −10.69 kcal/mol and −8.34 kcal/mol, respectively. Furthermore, molecular dynamics simulations over 100 ns showed that these complexes maintained good stability. Analysis of molecular motion, RMSD, RDF, Rg, and SASA revealed increased water solubility and stability of the complexes. This evidence suggests that encapsulating remdesivir with HPBCD and SBCD can enhance its solubility. Solubility ; Molecular dynamics ; Cyclodextrin ; Chemistry ; Computational chemistry ; Chromatography ; Physical chemistry Crystallization and Solubility Studies ; Drug Solubulity and Delivery Systems ; Pharmacological Effects of Natural Compounds
Authors: P W Banda | P Saisireesha | M Suchitra
Source: Advanced International Journal for Research (article, 2025-10-27)
Field: Chemistry — Analytical Chemistry

Analytical Approaches for The Determination of Additives in Drug Formulations Pharmaceutical additives, also known as excipients, play a critical role in the formulation, stability, efficacy, and patient acceptability of medicinal products. These substances, including preservatives, stabilizers, coloring agents, sweeteners, and solubilizers, are essential for ensuring drug safety, bioavailability, and shelf-life. The analytical evaluation of pharmaceutical additives has gained significant attention in recent years due to the growing emphasis on drug quality and regulatory compliance. Various analytical techniques, such as chromatographic methods (hplc, gc), spectroscopic techniques (uv-vis, ftir, nmr), and thermal analysis (dsc, tga), are extensively employed for qualitative and quantitative assessment of these additives. this review highlights the importance of analytical approaches in identifying, quantifying, and monitoring pharmaceutical excipients, ensuring adherence to regulatory standards, and preventing potential toxicological risks. additionally, the review discusses current trends, challenges, and advancements in the analytical evaluation of excipients, emphasizing the need for robust, sensitive, and reproducible methods for routine quality control and research applications. Pharmacists who are familiar with these analytical methods are better able to create drug formulations that are both safer and more effective. Drug ; SAFER ; Quality (philosophy) ; Quality by Design ; Pharmaceutical formulation ; Quantitative analysis (chemistry) ; Qualitative analysis Analytical Methods in Pharmaceuticals ; Pharmaceutical Quality and Counterfeiting ; Pesticide Residue Analysis and Safety
Authors: Owolarafe Tajudeen Alowonle
Source: Dutse Journal of Pure and Applied Sciences (article, 2025-07-09)
Field: Materials Science — Biomaterials

In silico drug disposition, drug-likeness and toxicological evaluation of phytochemicals identified from hydro-ethanol leaf extract of Calotropis procera plant Calotropis procera from Apocynaceae family is a medicinal plant species with reported wide medicinal effect such as antidiabetic potential, cardiotoxic, antiviral effect, treatment and cure of leprosy, elephantiasis, jundice etc. The present study aimed to predict the adsorption, distribution, Metabolism and excretion (ADME) profiles, drug likeness and toxicity profile of identified phytochemicals present in Calotropis procera crude hydro-ethanol extract using online tools. Fresh leaves were air-dried in a shade and pulverized, it was subjected to maceration to obtain crude extract of Calotropis procera using hydro-ethanol solvent, its phytoconstituent was identified using LCMS. Basic phytochemical screening and functional group identification was carried-out using standard methods. The clinical potential of these drug candidates was assessed by applying a SwissADME and ADEMTLAB 3 webserver screening profile and their toxicity using PROTOX 3 webserver. Findings of SwissADME and ADEMTLAB 3 indicators (Absorption, Distribution, Metabolism, and Excretion) for the compounds presented a mildly toxic phytoconstituents with varying drug-likeness potentials. Identified compounds were predicted to be in Class 4, 5 and 6 which is harmful if swallowed, maybe harmful if swallowed and non- toxic respectively. Quercetin-3-O-vicianoside and [1-[2-(Difluoromethoxy) benzoyl] pyrrolidin 2-yl]-[4-[(3-methyl-1, 2-oxazol-5-yl) methyl] piperazin-1-yl]methanone are predicted to have LD 50 of 5000mg/kg and 325 mg/kg respectively. This may be classified into class 5 and 4 respectively i.e non toxic and slightly toxic. The Protox III database also predicted these compounds not to be carcinogenic, mutagenic, and cytotoxic. This is an indication that although these compounds may possess therapeutic potential, their toxicity profile may serve as a drawback. in being good candidates for bioactivity in biological system Based on the calculated ADME parameters, these compounds are expected to function as cytotoxic lead candidates. It is recommended that the current predictive findings be validated through in vitro and in vivo toxicological and pharmacological assessments. Calotropis procera ; Phytochemical ; Toxicity ; In silico ; Medicinal plants ; Apocynaceae Phytochemistry and Bioactive Compounds ; Ethnobotanical and Medicinal Plants Studies ; Pharmacology and Nanomedicine Research
Authors: Amine Rafik | Abdeljabbar Jaddi | Khalid Abbiche | Salah, Mohammed | M. Carvajal | Khadija Marakchi
Source: ArXiv.org (preprint, 2025-10-02)
Field: Chemistry — Organic Chemistry

Theoretical Exploration of the Diene-Transmissive Hetero-Diels-Alder Strategy Toward Boron-Functionalized Octahydroquinolines A diene-transmissive hetero-Diels-Alder strategy, grounded in previous experimental works and employing boronated dienophiles, is proposed for the synthesis of boron-bearing octahydroquinolines. To assess its feasibility, three representative reactions were investigated, and their thermodynamics were evaluated in toluene and acetonitrile at various temperatures using the WB97X-D level of theory. The peri-, regio-, stereo-, and $π$-facial selectivities were predicted. The reactions mechanisms were elucidated through exploration of the reaction pathways. The predictions are consistent with available experimental work, and show the reactions are feasible with low to moderate polarity. The results also demonstrate that the reactions selectivity can in some cases be tuned by judicious choice of reaction conditions to deliver specific products with high selectivity. Toluene ; Selectivity ; Acetonitrile ; Chemical reaction ; Catalysis Asymmetric Synthesis and Catalysis ; Organoboron and organosilicon chemistry ; Synthetic Organic Chemistry Methods
Authors: Eneida Azaret Montaño-Grijalva | Francisco Rodríguez‐Félix | José Agustín Tapia‐Hernández | Enrique Márquez‐Ríos | Carmen Lizette Del‐Toro‐Sánchez | D.E. Rodríguez-Félix | Ricardo Nalda‐Molina | Elizabeth Carvajal‐Millán | Carlos Gregorio Barreras‐Urbina | Itzel Yanira López-Peña | Cielo Estefanía Figueroa-Enríquez
Source: Preprints.org (review, 2025-06-30)
Field: Chemistry — Organic Chemistry

Nanotechnology for Metformin Release System: Nanostructures, Biopolymer Carriers, and Techniques: a Review Currently, there are various approaches in the treatment for diabetes. Speaking of type 2 diabetes (T2D), it focuses on blood glucose control. When changes in lifestyle do not achieve this glycemic control, the option is to start therapy with antidiabetic drugs such as metformin. However, long-term metformin uses causes disturbances that may affect treatment approaches. This review examines recent advances in nanotechnology that have developed new forms of drug administration that can improve the efficacy of the treatment, where nanomaterials, nanostructures and nanoparticle design are involved so that they provide controlled and gradual release. The use of biopolymers (as drug delivery systems have ensured biocompatibility, biodegradability, and low toxicity. There are several methods for obtaining a drug delivery system, including electrospinning, electrospraying, nanoprecipitation, etc. These systems improve drug delivery and can be used orally, transdermal, intravenously, among others. This review describes the new forms of administration of metformin in the treatment of T2D, based on the encapsulation of metformin in polymeric matrices such as proteins, polysaccharides, lipids, among others. Nanotechnology ; Biopolymer ; Nanostructure ; Metformin ; Materials science ; Controlled release ; Medicine ; Internal medicine ; Composite material ; Polymer Multicomponent Synthesis of Heterocycles
Authors: Lyamara M. O. Pavão | Marília F. Barbosa | Ana Maria S. Pereira | Quezia B. Cass | Adriana A. Lopes
Source: Frontiers in Natural Products (article, 2025-12-16)
Field: Chemistry — Analytical Chemistry

Workflow for the isolation of natural product secondary metabolites using off-line SPE guided by gradient reverse-phase liquid chromatography (LCSPE-fast) The importance of natural products (NPs) as molecular libraries providing diverse three-dimensional structural features and serving as scaffolds for drug discovery is well recognized. However, the isolation of both targeted and untargeted secondary metabolites remains a major challenge in NP research, despite significant advances in analytical and biotechnological tools. To address this, we report a rapid and efficient method for the semipreparative isolation of secondary metabolites from NP extracts using offline C 18 solid-phase extraction (SPE) cartridges, guided by the retention profile of a reverse-phase liquid chromatography gradient (LCSPE- fast ). LCSPE- fast proved to be fast, cost-effective, and yielded multi-milligram amounts of target-metabolite-enriched fractions (∼0.40 g of chlorogenic acid and 0.03–0.103 g of 3,4-Di-O-caffeoylquinic acid) from Uncaria guianensis cultivated both in vitro and in situ . Isolation (microbiology) ; Natural product ; Extraction (chemistry) ; High-performance liquid chromatography ; Workflow ; Chlorogenic acid ; Drug discovery Chromatography in Natural Products ; Alkaloids: synthesis and pharmacology ; Analytical Chemistry and Chromatography
Authors: Wiebke Traichel | Thomas Rades | Holger Grohganz
Source: Journal of Drug Delivery Science and Technology (article, 2025-03-18)
Field: Materials Science — Materials Chemistry

A design of experiment approach to identify the most stable composition of a ternary co-amorphous system Ternary co-amorphous systems, comprising a drug, a low molecular weight co-former, and a polymer, are a promising approach to address the solubility and stability challenges of poorly water-soluble drugs. However, it is unclear how the addition of a third component influences the stability of the binary system and how to identify the optimal composition of a ternary system. In previous studies we calculated weight percentages of the components via a modified Gordon-Taylor equation assuming the measured glass transition temperature reflected the composition of the ternary system. In this study, the underlying assumptions for these calculations are experimentally verified using a range of ternary mixtures of the system carvedilol-tryptophan- hydroxypropyl methylcellulose. Samples were prepared either by ball-milling all three components simultaneously or by establishing different binary systems and subsequently adding the third component. Design of experiments combined with multivariate analysis of differential scanning calorimetry and X-ray powder diffraction results was used to investigate the influence of preparation time and pathway on thermal and diffractometric properties of the systems, as well as their physical stability. It was hypothesized that the composition with least dependence on the input variables (i.e. the most robust composition) would be the most stable one. The study confirmed this hypothesis. The calculation method proposed in previous studies was verified and the most stable composition found in this study matched the calculated composition. • A DoE approach identified the most stable ternary co-amorphous system of carvedilol, tryptophan and HPMC. • The optimal composition is independent of the preparation pathway. • Relevant descriptors were identified via a principal component analysis. Ternary operation ; Amorphous solid ; Composition (language) ; Materials science ; Chemical engineering ; Ternary numeral system ; Crystallography ; Chemistry ; Computer science ; Engineering Material Dynamics and Properties ; Metallic Glasses and Amorphous Alloys ; Thermal and Kinetic Analysis
Authors: Ahmed Ali Hussein | Hanan Ali Kareem
Source: Journal of Applied and Natural Science (article, 2025-12-20)
Field: Materials Science — Materials Chemistry

Zinc oxide (ZnO) nanoparticles formulation via &lt;i&gt;Iphiona mucronata &lt;/i&gt;aqueous extracts: characterization, antioxidant and cytotoxic activity on human prostate cancer cell line (PC3) Green synthesis of metal oxide nanoparticles using plant extracts has emerged as an eco-friendly and cost-effective alternative to conventional methods. Iphiona mucronata, a desert plant rich in bioactive metabolites, represents a promising candidate for nanoparticle fabrication with potential biomedical applications. The study aimed to synthesize zinc oxide nanoparticles from I. mucronata shoots and to characterize their properties and assess their economic feasibility. In this study, zinc oxide nanoparticles were synthesized by treating a zinc sulfate solution with the plant extract. Characterization using UV-vis spectroscopy, TEM, and zeta potential analysis confirmed the formation of ZnO nanoparticles less than 100 nm in size. The GC-MS analysis of the I. mucronata methanolic extract revealed 31 chemical compounds, including palmitic acid (17.95%) and stigmasta-5,22-dien-3-ol, (3α,22E)- (13.52%). Moreover, GC-MS analysis identified various compounds, including fatty acids, esters, terpenes, steroids, and hydrocarbons, in the plant's methanol extract. The plant extract and ZnO nanoparticles showed antioxidant activity, with IC50 (mg/ml) values of 25.54 and 47.03, respectively. The study found that the zinc nanoparticle solution was significantly cytotoxic to prostate cancer cells, with an IC50 value of 19.01 µg/mL compared to the plant extract (IC50 = 73.81 µg/mL). Plant extracts and metal nanoparticles did not impede WI-38 cell growth, as indicated by IC50 values exceeding 100 µg/mL. The green-synthesized ZnO nanoparticles have potential applications in biomedicine due to their antioxidant and anticancer properties. Nanoparticle ; Zinc ; Zeta potential ; Antioxidant ; Cytotoxicity ; IC50 ; Ferric Nanoparticles: synthesis and applications ; ZnO doping and properties ; Curcumin's Biomedical Applications
Authors: Jie Li | Shulei Ge | Zhili Cui | Lei Peng | Xintong Wang | Kaixin Chen | Changrui Nie | Shou‐Cheng Dong | Yang Huang | Gen Luo | Lin He
Source: Research Square (preprint, 2025-04-30)
Field: Chemistry — Organic Chemistry

Pincer-Cobalt Boosts Divergenet Alkene Carbonylation under Tandem Electro-Thermo-Catalysis Alkene ; Carbonylation ; Pincer movement ; Tandem ; Catalysis ; Cobalt ; Chemistry ; Organic chemistry ; Materials science ; Carbon monoxide Radical Photochemical Reactions ; Asymmetric Hydrogenation and Catalysis ; Asymmetric Synthesis and Catalysis