jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Trinh Le Huyen | Tran Thi Thanh Huyen | Cao Chi Nam | Pham Cam Nam
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Sustainable hydrogen production <i>via</i> CO<sub>2</sub>-assisted BH<sub>3</sub> + BH<sub>3</sub> reaction: a computational analysis The activation and utilization of carbon dioxide (CO<sub>2</sub>) for hydrogen production represents a central challenge in the development of sustainable and carbon-neutral energy systems. Borane (BH<sub>3</sub>), a potent Lewis acid with high reactivity toward small molecules, has emerged as a promising candidate for CO<sub>2</sub> activation and hydrogen release. However, the mechanistic effects of incorporating multiple CO<sub>2</sub> molecules into BH<sub>3</sub>-based systems remain poorly understood. In this study, density functional theory (DFT) calculations were conducted to explore the reaction mechanisms of a dimeric BH<sub>3</sub> system in the presence of zero to three CO<sub>2</sub> molecules. Potential energy surfaces were constructed at the M06-2X/6-311++G(3df,2p) level to identify key intermediates, transition states, reaction energies, and activation barriers. The computational results reveal a stepwise mechanism involving BH<sub>3</sub>-CO<sub>2</sub> adduct formation and distinct transition states, with CO<sub>2</sub> playing a significant role in modulating both thermodynamic stability and kinetic accessibility. Notably, the inclusion of CO<sub>2</sub> stabilizes multi-component complexes and lowers activation barriers, thereby facilitating hydrogen release. These findings underscore the dual function of CO<sub>2</sub> as both a structural stabilizer and an energetic facilitator, offering valuable insights into CO<sub>2</sub> valorization and hydrogen generation in the context of sustainable energy applications. Hydrogen production ; Production (economics) ; Hydrogen ; Chemistry ; Organic chemistry Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Ammonia Synthesis and Nitrogen Reduction
Authors: Humaira Gul Zaman | Puganeshwary Palaniandy | Mohd Remy Rozainy Mohd Arif Zainol
Source: Journal of Radioanalytical and Nuclear Chemistry (article, 2025-08-01)
Field: Chemistry — Inorganic Chemistry

Global trends in uranium recovery from seawater via metal organic framework: a bibliometric review In response to rising energy demands and environmental challenges, uranium U(VI) recovery from seawater is gaining attention due to its potential for sustainable nuclear energy. This review analyzes literature from 2015 to the present using the Web of Science (WOS) database, focusing on advanced materials for U(VI) extraction. A bibliometric analysis highlights key trends, including leading countries (USA, China), influential journals, and keyword patterns emphasizing porous adsorbents and eco-friendly approaches. The study further explores the role of Metal–Organic Frameworks (MOFs) in enhancing selectivity and adsorption capacity. It concludes by outlining current limitations and proposing future directions for efficient U(VI) recovery from seawater. Uranium ; Seawater ; Environmental science ; Environmental chemistry ; Earth science ; Oceanography ; Chemistry ; Geology ; Materials science ; Metallurgy Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Radioactive contamination and transfer
Authors: Tirupathi Mannala
Source: GSC Biological and Pharmaceutical Sciences (article, 2025-10-10)
Field: Chemistry — Spectroscopy

API Salt Selection: A Classical but Evolving Approach in Modern Drug Development For several decades, generating salt forms of the active pharmaceutical ingredients (APIs) has remained the preferred approach for the pharmaceutical industries. The salt form of the APIs provides the advantage of improving the solubility and stability, enhancing the dissolution rate, permeability, manufacturing robustness, taste masking, and life cycle management. The pharmaceutical salts are the ionic compounds of a drug and its counterion. The counterions can be classified as anionic, cationic, organic anions, and aromatic sulfonates. The salt form of the drug does not exhibit pH-dependent solubility. Developing a salt form of the drug will improve the bioavailability of poorly soluble drugs belonging to the biopharmaceutical classification system (BCS) class II and IV. Around 50% of the solid oral dosage forms in the market utilize the salt form of the drug. Identifying the suitable salt form right in the early stages of development will eliminate the need for complex formulation platforms such as amorphous solid dispersions. Despite various advantages, a few limitations must be addressed, such as hygroscopicity, polymorphism, and counterions. The salt screening can be integrated with artificial intelligence (AI) and computational tools to accelerate development. The review article summarizes the principles, benefits, limitations, and future outlook for pharmaceutical salts. Biopharmaceutical ; Salt (chemistry) ; Drug ; Drug development ; Pharmaceutical industry ; Dosage form ; Active ingredient ; Solubility Analytical Chemistry and Chromatography ; Crystallization and Solubility Studies
Authors: Boaz Bishop | Sahil Sharma | Ratnakar Tiwari | Simseok A. Yuk | Sultan Almunif | Susan E. Quaggin | Evan A. Scott | Pinelopi P. Kapitsinou
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-07-18)
Field: Materials Science — Biomaterials

Enabling Organ- and Injury-Specific Nanocarrier Targeting via Surface-Functionalized PEG-b-PPS Micelles for Acute Kidney Injury While nanomedicine holds great promise for kidney disease, targeted delivery remains a major challenge. Most nanocarriers rely on passive accumulation or epithelial-specific ligands, limiting their utility in complex, inflamed renal environments. In acute kidney injury (AKI), inflammation and vascular dysfunction play central roles, yet targeting strategies beyond the tubule remain underexplored. Here, dual-ligand micelles are developed to enhance nanocarrier localization to the inflamed kidney by simultaneously engaging both organ- and injury-specific cues. Poly(ethylene glycol)-block-poly(propylene sulfide) (PEG-b-PPS) micelles were engineered to display two peptide ligands: CLPVASC, which preferentially distributes to the kidney, and CYNTTTHRC, which binds selectively to inflamed endothelium. These targeting motifs were incorporated via lipid-anchored peptide amphiphiles, enabling modular surface functionalization without disrupting micelle morphology, size, or charge. In vitro, dual-targeted micelles demonstrated enhanced uptake by human endothelial cells exposed to hypoxia-reoxygenation. In vivo, following unilateral renal ischemia-reperfusion injury (IRI) in mice, targeted micelles achieved selective accumulation in the injured kidney, outperforming both non-targeted controls and contralateral kidneys. Off-target distribution to liver, lung, and spleen was markedly reduced, confirming the spatial precision of the dual-ligand approach. This strategy offers a scalable, modular, and biologically informed platform for precision delivery in AKI and related inflammatory conditions. Nanocarriers ; Micelle ; Acute kidney injury ; PEG ratio ; Surface modification ; Nanotechnology ; Materials science ; Medicine ; Nanoparticle ; Chemistry ; Chemical engineering ; Internal medicine ; Business ; Engineering ; Organic chemistry Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Pharmacological Effects and Toxicity Studies
Authors: Jia‐Xi Wang | Yuan Yao | Yingwei Wang | Dawen Niu
Source: Angewandte Chemie (article, 2025-01-17)
Field: Chemistry — Organic Chemistry

Cobalt‐Catalyzed Hydroglycosylation of Alkynes for the Synthesis of Vinyl <i>α</i>‐<i>C</i>‐Glycosides Abstract Herein we report a cobalt‐catalyzed hydroglycosylation of terminal alkynes, employing bench‐stable ortho ‐iodobiphenyl ( o IB) substituted sulfides as glycosyl donors. This reaction occurs with high stereo‐ and regioselectivity to afford E ‐configured vinyl α ‐ C ‐glycosides, a class of compounds nontrivial to access by previous methods. The use of a bis(oxazoline) ligand with bulky side chains is critical for the high selectivities observed. Aryl iodides have not been used previously as surrogates for alkyl (glycosyl) electrophiles in Co−H catalyzed reactions. The transformation features mild reaction conditions, simple reagents, and broad substrate scope. This method can be applied to the derivatization of bioactive compounds and the preparation of naturally occurring products. Mechanistic studies suggest this stereoconvergent process involves glycosyl radicals as key reaction intermediates. Cobalt ; Catalysis ; Chemistry ; Glycoside ; Organic chemistry ; Combinatorial chemistry Carbohydrate Chemistry and Synthesis ; Synthesis of Indole Derivatives ; Catalytic Alkyne Reactions
Authors: Firoj A. Tamboli | Shweta M. Parkhi | Prashant Patil | Pratibha Mane | Dyaneshwar M. Mane | Manali S. Bhopate | Parvej S. Attar
Source: International Journal of Pharmaceutical Chemistry and Analysis (article, 2025-04-15)
Field: Materials Science — Materials Chemistry

Exploring the world of x-ray diffraction and crystallography Exploring the world of x-ray diffraction and crystallography - A solid's qualities are directly impacted by the way its molecules are arranged within. Consequently, creating connections among arrangement and attributes and creating practical materials require a grasp of the three-dimensional structure of matter. For the last century, X-ray crystallography has been the go-to technique for accurately defining molecular structure at the atomic level. A basic analytical technique that is frequently useful in the creation of new drugs is crystallography. Its characteristics include atom size, length, electron density, atom mean position, and so forth. It is a precise approach for analysing and identifying the molecule and molecular arrangement of crystals. The technique by which an x-ray beam scatters or distributes into multiple directions and assumes distinct patterns or forms as a result of the existence of crystalline particles is known as X-ray diffraction (XRD).X-ray diffraction and the crystallography technique are valuable in many different fields, including the pharmaceutical industry, nanotechnology, geology, electronics, mineralogy, geosciences, materials science, and medicine. These and other fields have rapidly advanced due to structural understanding derived from crystallographic studies. Keywords: Bragg’s law, Crystallography, Diffraction, Diffraction methods, X-ray Crystallography ; X-ray crystallography ; Diffraction ; Materials science ; Physics ; Chemistry ; Optics X-ray Diffraction in Crystallography
Authors: Keiko Nishikawa | Takashi Ubukata
Source: Research Square (preprint, 2025-07-10)
Field: Materials Science — Materials Chemistry

The turn-on type fluorescent photochromism of diarylmaleimide-S,S,S’,S’-tetraoxide Photochromism ; Fluorescence ; Turn (biochemistry) ; Type (biology) ; Chemistry ; Photochemistry ; Physics ; Biology ; Optics ; Ecology ; Biochemistry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Molecular Sensors and Ion Detection
Authors: İbrahim Halil Kenger | Batuhan Bılgın
Source: Archives of Current Medical Research (article, 2025-09-28)
Field: Materials Science — Materials Chemistry

In vitro cytogenotoxic evaluation of gadobutrol on mcf-7 cell line and computational molecular docking analysis Background: Gadobutrol (Gd) is a highly water-soluble, hydrophilic gadolinium-based (Gd-based) contrast agent with thermodynamic stability, bound to a non-ionic, macrocyclic hard chelate complex. The aim of this study was to evaluate the possible genocytotoxic effects of gadobutrol, which is widely used worldwide, in breast cancer cells (MCF-7). Furthermore, the interaction energy level of gadobutrol with B-DNA was evaluated in silico using molecular docking. Methods: Gadobutrol (0.1 mM, 1 mM, 10 mM and 100 mM) was applied to MCF-7 cells and the decrease in cell viability and IC 50 dose were evaluated by 3-(4,5-dimethylthiazol-2-yl)-5-(3-carboxymethoxyphenyl)-2-(4-sulfophenyl)-2H-tetrazolium (MTS) method. After determining the IC 50 values of gadobutrol (3.31 mM, 6.63 mM, 13.27 mM and 26.54 mM), the genotoxic effects of gadobutrol on MCF-7 cells were examined using Comet assay. Furthermore, a molecular docking experiment was performed using Schrödinger Maestro 13.9 to predict the possible interaction of gadobutrol in the crystal structures of the B-DNA molecule. Results: All concentrations of gadobutrol did not cause a statistically significant change in terms of genotoxic effect in MCF-7 cells (ns p &gt; 0.05). However, all concentrations applied for MTS statistically significantly decreased cell viability in MCF-7 cells (**p &lt; 0.01 and ****p &lt; 0.0001, respectively). According to the results of in silico analysis; Gadobutrol is located in the minor groove of DNA. Hydrogen bonds were formed between the hydroxyl groups of the molecule and DNA bases and the free binding energy was determined as -6.14 kcal/mol. Conclusions: According to the results of the study carried out under in vitro conditions, it was determined that gadobutrol used in MRI imaging did not show genotoxic effects but statistically decreased cell viability. In addition, the interaction of gadobutrol with B-DNA suggested that it may induce apoptosis in MCF-7 cells. The cytogenotoxic effect of gadobutrol in MCF-7 cells may indicate a promising new strategy for breast cancer treatment. Gadobutrol ; In silico ; In vitro ; CASK ; Docking (animal) ; Comet assay ; Viability assay ; Cell culture Lanthanide and Transition Metal Complexes ; Metal complexes synthesis and properties ; Carcinogens and Genotoxicity Assessment
Authors: Dong Wang | Zhang Li-xi | Jiabin Shen | Pengfei Zhang | Chao Shen | Qing Zhu
Source: European Journal of Organic Chemistry (article, 2025-04-26)
Field: Chemistry — Organic Chemistry

Electrochemically Promoted Amination of Pyrido[2,3‐d]pyrimidin‐7‐ones: Efficient Synthesis of Palbociclib Derivatives The pyrido[2,3‐ d ]‐pyrimidin‐7‐one template is a crucial molecular fragment in antineoplastic drug palbociclib. Considering the importance of pyrido[2,3‐ d ]‐pyrimidin‐7‐one template, herein, a simple and environmentally friendly electrocatalytic amination of pyrido[2,3‐ d ]pyrimidin‐7‐ones is reported with N,N ‐dialkyl formamides as the amine source and NaBr as the electrolyte. This straightforward and operationally simple protocol opens a green and efficient strategy for the synthesis of palbociclib derivatives in moderate to good yields. Chemistry ; Palbociclib ; Amination ; Combinatorial chemistry ; Reductive amination ; Organic chemistry ; Catalysis ; Cancer Synthesis and Biological Evaluation ; Catalytic C–H Functionalization Methods ; Nanomaterials for catalytic reactions
Authors: Hari Rahmadani | Reza Akbar Pahlevi | Soumen Mandal | Changiz Dehghanian | Shaymaa Al-Rubaye | Abolanle S. Adekunle | Ebru Köroğlu
Source: Frontier Advances in Applied Science and Engineering (article, 2025-06-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The Effect of Nickel Mass Variations on the Capacitance of Supercapacitor Electrodes Made of Graphite Nanoparticles Energy storage based on energy and power density. Supercapacitors are one of the most promising types of energy storage device, because it has a higher energy density than dielectric capacitors and a higher power density than rechargeable batteries. In this study, Nickel and Graphite were used which were dissolved in Dimethyl Acetamide (DMAC) solvent. Ni/Graphite composites were characterized by XRD to determine the crystalline phase, SEM to determine morphology, and Charge-Discharge to determine electrochemical properties. XRD pattern analysis results, it was found that the highest intensity peak was at an angle of 26° and had a crystal size of 59.7 nm. Identification of SEM images on Ni/Graphite composites resulted in porosity of 71.4%, 71.8%, and 72%. Electrochemical performance of the electrode resulted in specific capacitance and optimum energy density at 20 %wt nickel mass variations of 71.8 Fg−1 and 69.65 Wh.Kg−1. The specific capacitance resulting from the Nickel/Graphite composite electrode is directly proportional to the addition of nickel mass. Supercapacitor ; Capacitance ; Nickel ; Electrode ; Power density ; Graphite ; Electrochemistry ; Capacitor ; Energy storage Supercapacitor Materials and Fabrication ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry
Authors: Hari Prakash | Mridula Guin | Noopur Srivastava
Source: Journal for Research in Applied Sciences and Biotechnology (article, 2025-06-30)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization and Computational insights of Pyrazolyl-tetrahydrofuran Derivatives Compounds 1 and 2 were synthesized from their respective esters and their DFT calculations were conducted using Gaussian 16 software to analyze the quantum chemical properties of the two drug molecules, as 1 and 2 respectively. Geometric optimization was carried out using B3LYP/6-31++G(d,p) theoretical levels. Visualization of molecular surfaces and other properties was performed using Gauss View 6.0. The reactivity and stability of the complexes were explored through frontier molecular orbital (FMO) analysis. Additionally, the molecular electrostatic potential (MEP) was evaluated to identify electrophilic and nucleophilic reactive sites. Tetrahydrofuran ; Characterization (materials science) ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Materials science ; Nanotechnology Organic Chemistry Cycloaddition Reactions ; Synthesis and Characterization of Pyrroles ; Chemical Reaction Mechanisms
Authors: Richard Rudolf | Andrej Todorovski | Vera Lederer | Nicolás I. Neuman | Hartmut Schubert | Biprajit Sarkar
Source: Angewandte Chemie International Edition (article, 2025-01-16)
Field: Chemistry — Organic Chemistry

An Anionic Mesoionic Carbene (anMIC) and its Transformation to Metallo MIC‐Boranes: Synthesis and Properties Neutral mesoionic carbenes (MICs) based on a 1,2,3-triazole core have had a strong impact on various branches of chemistry such as homogeneous catalysis, electrocatalysis, and photochemistry/photophysics. We present here the first general synthesis of anionic mesoionic carbenes (anMICs, 2) based on a 1,2,3-triazole core and a borate backbone. The free anMIC is stable in solution under an inert atmosphere at low temperatures, and can be stored for several weeks. Analysis of donor properties shows that these anMICs are extremely strong σ-donors, bypassing the donor properties of strong donors such as MICs, NHCs, anionic NHCs and N-heterocyclic olefins. The room temperature conversion of the free anMICs leads to three equally interesting compound classes: an amide-coordinated borane based on a MIC-borane backbone (2BR<sub>3</sub>), a polymeric triazolide (1Li) and an amide-coordinated metallo-MIC-borane. The metallo-MIC-borane (3Li) is an interesting precursor for the synthesis of further amide-coordinated MIC-borane compounds. Quantum chemical calculations have been used to elucidate the mechanism of transformation of the anMICs. We thus introduce three new categories of mesoionic compounds here with potential for different branches of chemistry and beyond. Mesoionic ; Boranes ; Carbene ; Transformation (genetics) ; Chemistry ; Organic chemistry ; Boron ; Catalysis ; Biochemistry N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Synthesis and characterization of novel inorganic/organometallic compounds ; Organoboron and organosilicon chemistry
Authors: Mr. Avesh Iliyas Sumar | Mr. Gaurav Mahendra Sawale
Source: International Journal of Advanced Research in Science Communication and Technology (article, 2025-11-26)
Field: Materials Science — Biomaterials

A Review on Nano Emulsion: Characteristics, Formulation and Types In pharmaceutical formulations, nanoemulsions are practical in the nanometer range. They have the ability to encapsulate drugs that are poorly soluble in water due to their hydrophobic nature and also consist of safe gradient excipients, making them safer and more stable for drug delivery. The treatment of cancer has been a problem for several decades, because the drugs developed to treat this disease have not always succeeded or even failed, mainly due to low solubility and non-specific toxicity. This problem can be solved with a nanoemulsion, because it not only solves the water solubility problems, but also provides a specific target for cancer cells. This chapter provides an overview of nanoemulsions and various approaches to prepare nanoemulsions, which include high energy approaches such as microfluidizer high pressure valve homogenization, ultrasonic homogenization. For low-energy approaches, the phase inversion composition, phase inversion temperature, and emulsion inversion point for spontaneous emulsification are discussed in detail Solubility ; Phase inversion ; Inversion (geology) ; Nanometre ; Emulsion ; Nanoparticle ; Drug delivery Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Advancements in Transdermal Drug Delivery
Authors: Sho Ito | Tatsuya Nishino
Source: Preprints.org (preprint, 2025-12-12)
Field: Materials Science — Materials Chemistry

Rational Design and AI Integration in Protein Crystallization: From Physicochemical Principles to Molecular Engineering and &lt;i&gt;De Novo&lt;/i&gt; Design X-ray crystallography remains the gold standard for high-resolution structural biology, yet obtaining diffraction-quality crystals continues to pose a major bottleneck due to inherently low success rates. This review advocates a paradigm shift from probabilistic screening to rational engineering, reframing crystallization as a controllable self-assembly process. We provide a comprehensive overview of strategies that connect fundamental physicochemical principles to practical applications, beginning with contact design, which involves the active engineering of crystal contacts through surface entropy reduction (SER), introduction of electrostatic patches, and strategic Lys-to-Arg substitutions to strengthen electrostatic interactions and improve enthalpic favorability. We also address scaffold design, utilizing rigid fusion partners and polymer-forming chaperones to promote crystallization even from low-concentration solutions. Furthermore, we highlight principles for controlling the behavior of multi-component complexes, based on our experimental experience. Finally, we examine de novo lattice design, which leverages AI tools such as AlphaFold and RFdiffusion to program crystal lattices from first principles. Together, these strategies establish an integrated workflow that links thermodynamic stability with crystallizability. Rational design ; Workflow ; Probabilistic logic ; Bottleneck ; Cognitive reframing ; Fusion Enzyme Structure and Function ; Protein Structure and Dynamics ; Crystallography and molecular interactions