jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fabiola G. Zuno-Floriano | Riza L. Reyes-Punongbayan | Matt J. Hengel
Source: Journal of Agricultural Chemistry and Environment (article, 2024-01-01)
Field: Chemistry — Spectroscopy

Improved Analytical Methods for Determination of Residues of Nitrapyrin and 6-Chloropicolinic Acid in Different Crop Matrices by Liquid Chromatography-Tandem Mass Spectrometry Novel analytical methods were developed for the determination of nitrapyrin and 6-chloropicolinic acid (6-CPA) residues in agricultural products. Nitrapyrin was extracted with hexane: toluene (1:1, v/v) and 6-CPA with 0.1 N sodium hydroxide (NaOH). For nitrapyrin, samples were cleaned with silica solid phase extraction (SPE) and for 6-CPA with C18 or carbon SPE. Analysis was performed by liquid chromatography-tandem mass spectroscopy (LC-MS/MS) with external calibration (0.010 to 0.0010 µg∙mL−1 for nitrapyrin and 0.0050 to 0.00025 µg∙mL−1 for 6-CPA). Recoveries for nitrapyrin and 6-CPA were 68% - 102% and 66% - 90%, respectively. Nitrapyrin was detected in celery and onion (−1) and 6-CPA in onion, mustard greens and lettuce (−1). Lower level method validation (LLMV) for nitrapyrin and 6-CPA was 0.020 µg∙g−1 and 0.050 µg∙g−1, respectively. The methods presented in this study are robust and were utilized for the registration of nitrapyrin on agricultural commodities in the United States. Chromatography ; Chemistry ; Mass spectrometry ; Liquid chromatography–mass spectrometry ; Tandem mass spectrometry ; Tandem ; Materials science Analytical Chemistry and Chromatography ; Pesticide Residue Analysis and Safety ; Potato Plant Research
Authors: Jonathan D Grinstein
Source: GEN Edge (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

SandboxAQ Speeds Up AI Drug Discovery Simulations by Acquiring Good Chemistry Drug discovery ; Volume (thermodynamics) ; Alphabet ; Computer science ; Download ; Computer graphics (images) ; Chemistry ; Information retrieval ; World Wide Web ; Physics ; Philosophy ; Thermodynamics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Genetics, Bioinformatics, and Biomedical Research
Authors: Ruibin Liu | Joseph Clayton | Mingzhe Shen | Jana Shen
Source: Biophysical Journal (article, 2024-02-01)
Field: Chemistry — Organic Chemistry

Enabling proteome-wide targeted covalent drug discovery with machine learning Proteome ; Drug discovery ; Computational biology ; Covalent bond ; Drug ; Chemistry ; Nanotechnology ; Computer science ; Combinatorial chemistry ; Biology ; Biochemistry ; Pharmacology ; Materials science Click Chemistry and Applications ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Moysés Araújo
Source:  (article, 2024-12-16)
Field: Materials Science — Materials Chemistry

Organic Cathode Materials: From Basic Principles to AI-Driven Molecular Design Cathode ; Computer science ; Nanotechnology ; Materials science ; Process engineering ; Electrical engineering ; Engineering Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Electronic and Structural Properties of Oxides
Authors: Jian Zhou | Zihao Fu | Xiaohua Ni | Qi Luo | Gen Yang
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-12-24)
Field: Chemistry — Analytical Chemistry

ISCO: Intelligent Framework for Accurate Segmentation and Comparative Analysis of Organoids Abstract Organoids are self-organizing 3D cell clusters that closely mimic the structure and function of in vivo tissues and organs. Quantifying organoid morphology is critical for advancing our understanding of organ development, drug discovery, and toxicity assessment. Recent advances in microscopy have provided powerful tools to capture detailed morphological features of organoids, yet manual image analysis remains labor-intensive and time-consuming. In response, we present a comprehensive microscopy-based analysis pipeline that utilizes SegmentAnything 2.1 to accurately segment individual organoids. Additionally, we introduce a suite of morphological features—including perimeter, area, radius, non-smoothness, and non-circularity—that enable researchers to quantitatively and automatically analyze organoid structures. To further standardize organoid analysis across the field, Intelligent segmentation and comparison of organoids(ISCO), an intelligent AI-driven open-source algorithm, is developed with the aim of establishing a comprehensive toolset for organoid characterization. Organoid ; Segmentation ; Computer science ; Computational biology ; Artificial intelligence ; Biology ; Cell biology Spectroscopy and Chemometric Analyses ; Genetics, Bioinformatics, and Biomedical Research ; Mineral Processing and Grinding
Authors: Sridhar Muthusami | P. Ramesh | K. Laxma Reddy | S Durga | P. Muralidhar Reddy | A Krishnam Raju
Source: International Journal of Drug Delivery Technology (article, 2024-09-25)
Field: Chemistry — Organic Chemistry

Synthesis, Spectral Characterization and Biological, DNA Binding, Molecular Docking and ADMET Studies of a New Benzyl (Z)-N’-((E)- 3-Ethoxy-2-Hydroxybenzylidene) Carbamohydrazonothioate and Its Co (II), Ni (II), Cu (II) and Zn (II) Metal Complexes Derived From S-Benzyl Thiosemicabazide-Salicylaldehyde. This study presents the synthesis, characterization, and biological evaluation of metal complexes derived from benzyl carbamohydrazonothioate. The ligand was synthesized through a condensation reaction and subsequently complexed with various metal ions, including Cu(II), Ni(II), Co(II), and Zn(II). The resulting metal complexes were characterized using a range of spectroscopic techniques, including FT-IR, UV-Vis, and NMR spectroscopy, confirming the successful coordination of the metal ions with the ligand. The structural elucidation was further supported by elemental analysis and molar conductance measurements. The biological activities of the synthesized complexes were evaluated for their antibacterial, antifungal, and antioxidant properties. The results indicated that the metal complexes exhibited enhanced biological activities compared to the free ligand, suggesting their potential as effective antimicrobial and antioxidant agents. This study highlights the significance of metal complexation in enhancing the biological efficacy of organic ligands. Docking (animal) ; Alkoxy group ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; DNA ; Biochemistry ; Organic chemistry ; Medicine ; Alkyl Synthesis and biological activity ; Metal complexes synthesis and properties ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Khoirul | Rong Cao | Antonio Zucca
Source: Frontier Advances in Applied Science and Engineering (article, 2024-06-14)
Field: Chemistry — Organic Chemistry

Synthesis and Characterization of Complex Compounds of Cadmium (II) Nitrate, Potassium Thiocyanate, and 2,2-Bipyridine Ligand A complex compound of a central atom of cadmium(II), potassium thiocyanate, and a 2,2'-bipy ligand with a stoichiometric ratio of 1:2:2 has never been reported. The aim of this research is to determine the coordination pattern of the 2,2'-bipy ligand and thiocyanate ion and the stability of the compounds formed. Synthesis of complex compounds was carried out using the direct reaction method, characterization of the complex compounds produced using the melting point test, FTIR analysis, SEM-EDX analysis, DHL test, thiocyanate ion qualitative test, and Gaussian 09W analysis. This synthesis produces a block-shaped colorless complex compound with a melting point of 159-161°C and has a distorted tetrahedral geometry around the central cadmium(II) atom and a free energy of -740 kJ/mol and a free energy per bond of -25 kJ/mol. Thiocyanate ; Chemistry ; Potassium thiocyanate ; Ligand (biochemistry) ; Melting point ; Cadmium ; Inorganic chemistry ; Stoichiometry ; Coordination complex ; Cadmium nitrate ; Crystallography ; Physical chemistry ; Organic chemistry ; Metal Inorganic and Organometallic Chemistry ; Chemistry and Chemical Engineering
Authors: Priyanka Chaudhary
Source: Frontiers in Chemistry (article, 2024-12-17)
Field: Chemistry — Organic Chemistry

Oxidative coupling of N-nitrosoanilines with substituted allyl alcohols under rhodium (III) catalysis Rhodium(III) catalysis has been used for C-H activation of <i>N</i>-nitrosoanilines with substituted allyl alcohols. This method provides an efficient synthesis of the functional <i>N</i>-nitroso <i>ortho</i> β-aryl aldehydes and ketones with low catalyst loading, high functional group tolerance, and superior reactivity of allyl alcohols toward <i>N</i>-nitrosoanilines. We demonstrated that reaction also proceeds through the one-pot synthesis of <i>N</i>-nitrosoaniline, followed by subsequent, C-H activation. The protocol was also feasible with acyrlaldehyde and methyl vinyl ketone which furnished the same oxidative <i>N</i>-nitroso coupling product. Rhodium ; Catalysis ; Oxidative coupling of methane ; Chemistry ; Oxidative phosphorylation ; Coupling (piping) ; Allyl alcohol ; Medicinal chemistry ; Organic chemistry ; Materials science Catalytic C–H Functionalization Methods ; Nanomaterials for catalytic reactions ; Catalytic Cross-Coupling Reactions
Source: Angewandte Chemie International Edition (article, 2024-09-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Graphical Abstract: Angew. Chem. Int. Ed. 38/2024 Germany. INT ; Computer science ; Materials science ; Programming language Magnetism in coordination complexes ; Organic Chemistry Cycloaddition Reactions ; Lanthanide and Transition Metal Complexes
Authors: Masaki Nakahata | Akihito Hashidzume
Source: Molecules (article, 2024-06-20)
Field: Chemistry — Organic Chemistry

Density Function Theory Study on the Energy and Circular Dichroism Spectrum for Methylene-Linked Triazole Diads Depending on the Substitution Position and Conformation Since the discovery of metal-catalyzed azide-alkyne cycloadditions, 1,2,3-triazoles have been widely used as linkers for various residues. 1,2,3-Triazole is an aromatic five-membered cyclic compound consisting of three nitrogen and two carbon atoms with large dipoles that absorb UV light. In the past decade, we have been working on the synthesis of dense triazole polymers possessing many 1,2,3-triazole residues linked through a carbon atom in their backbone as a new type of functional polymer. Recently, we reported that stereoregular dense triazole uniform oligomers exhibit a circular dichroism signal based on the chiral arrangement of two neighboring 1,2,3-triazole residues. In this study, to investigate the chiral conformation of two neighboring 1,2,3-triazole residues in stereoregular dense triazole uniform oligomers, density functional theory (DFT) calculations were performed using 1,2,3-triazole diads with different substitution positions and conformations as model compounds and compared with our previous results. Triazole ; Chemistry ; 1,2,3-Triazole ; 1,2,4-Triazole ; Circular dichroism ; Density functional theory ; Methylene ; Crystallography ; Stereochemistry ; Computational chemistry ; Organic chemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Molecular Junctions and Nanostructures
Authors: L. Zimmermann | Hung Lin Lee | Aibolat Koishybay | Cornelis P. Vlaar | Jean‐Christophe M. Monbaliu | Rodolfo J. Romañach | Md. Noor‐E‐Alam | Allan S. Myerson | Torsten Stelzer
Source: Journal of Chemical & Engineering Data (article, 2024-05-09)
Field: Materials Science — Materials Chemistry

Measurements and Correlation of Timolol Maleate Solubility in Biobased Neat and Binary Solvent Mixtures A crucial factor in the development of sustainable crystallization processes is the use of biobased solvents, which, in turn, necessitates a comprehensive understanding of the solubility profiles of solid compounds in biobased solvents. The solubility of timolol maleate (TIM), used to treat glaucoma, was measured in commercial biobased solvents at temperatures ranging from 278.15 to 333.15 K using the polythermal method. Its solubility was determined in eight neat biobased solvents (acetone, 1-butanol, Cyrene, dimethyl isosorbide (DMI), ethanol, 2-methyltetrahydrofuran (2-MeTHF), 2-propanol, and water) and three binary solvent mixtures (ethanol + 2-propanol, ethanol + 2-MeTHF, and ethanol + DMI). It was demonstrated that the solubility of TIM increases with temperature in the pure solvents and solvent mixtures. Furthermore, the solubility of TIM decreases in ethanol with increasing 2-propanol, 2-MeTHF, or DMI content, which may act as antisolvents. The experimental solubility data of TIM in the pure solvents and binary solvent mixtures were correlated using the modified Apelblat, Yaws, and λh equations. The correlated solubility data agree well with the experimental results, indicated by the small relative deviation and average relative deviation (ARD %) values. The correlated and experimentally determined solubility data provide crucial information for the design of sustainable crystallization processes for TIM. Solubility ; Solvent ; Crystallization ; Chemistry ; Acetone ; Ethanol ; Alcohol ; Organic chemistry ; Hildebrand solubility parameter Crystallization and Solubility Studies ; Pharmacological Effects of Natural Compounds ; Phytochemistry and Bioactivity Studies
Authors: Syed Muhammad Zaigham Zia | Muhammad Aqeel | Hamza Saleem | Saim Sultan | Muhammad Muzammal | Muqaddas Arooj | Muhammad Tehseen Azhar | Usama Aslam
Source: Scholars Bulletin (article, 2024-01-22)
Field: Materials Science — Materials Chemistry

Current Advances and Role of Nanotechnology in Chemistry, CRISPR-Cas Editing and Botany CRISPR-associated (Cas) genes are responsible for detecting abnormally identified repeats. The CRISPR array spacers assist the Cas protein in locating and removing the intrusive DNA by using protospacers. The manipulation of matter at the atomic and molecular scale to create materials with incredibly diverse and unique properties is known as nanotechnology. Carbon nanotubes (CNTs) and fullerenes are the two primary types of carbon-based NPs. Fullerenes contain allotropic forms of carbon and other nanomaterials made of globular hollow cages. NPs of the alkali and noble metals, such as Cu, Ag, and Au, occupy a sizable absorption band in the visible portion of the solar electromagnetic spectrum. Cutting-edge materials of today rely on the manufacturing of metal nanoparticles with precise size, shape, and aspect ratios. Nanomaterials are added to cement to act as binding agents. These nanoparticles enhance the chemical and physical properties of strength, durability, and workability for the long-term potential of the construction sector. These materials are potentially valuable in a range of situations due to their fascinating and adjustable electrical, chemical, and physical properties. CRISPR ; Nanotechnology ; Chemistry ; Materials science ; Biochemistry Nanoparticles: synthesis and applications
Authors: Ernest Herbert | Dominique Fournier
Source: SANAMED (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Infectious diseases and antimicrobial resistance: Current clinical developments and update Four years into the most virulent disease outbreaks of our generation-where COVID-19 became the most widely discussed infection, claiming millions of lives and leaving countless others suffering from long-term symptoms-host-pathogen interactions has never been more significant. This interplay between hosts and pathogens, alongside evolving risks of emerging infectious diseases, has been exacerbated by the exponential growth of human activities. This review focuses on host-pathogen interactions, the fight against antimicrobial resistance, the current status of antimicrobial usage, and alternative strategies to address this global health crisis. Antibiotic resistance ; Antimicrobial ; Current (fluid) ; Medicine ; Intensive care medicine ; Biology ; Microbiology ; Antibiotics ; Engineering Antimicrobial agents and applications ; Antibiotic Resistance in Bacteria ; Antibiotic Use and Resistance
Authors: N. M. Andriyashina | Daniel V. Ristovski | S. A. Grabovsky
Source: Vestnik Тomskogo gosudarstvennogo universiteta Khimiya (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Effect of the methyl substituent in the cyclohexylidene fragment of 1,1-bishydroperoxide on thermal stability Geminal bis-hydroperoxides are important compounds used in the syn-thesis of various biologically active cyclic peroxides and radical polymerization initia-tors. The efficiency of synthesizing and utilizing these compounds largely depends on their structure and thermal stability. However, quantitative data on the thermal stability of geminal peroxides are scarce. Previously, we conducted a study on the thermal sta-bility of cyclohexylidene 1,1-bis-hydroperoxide in benzonitrile. In this current study, we continued our investigation by examining the influence of methyl substituents within the peroxide molecule on its thermal decomposition within the temperature range of 100 to 170°C. Quantitative analysis of bis-hydroperoxides was carried out using a spec-trophotometric method based on the formation of triiodide ions upon the interaction of hydroperoxide groups with iodide ions, allowing the detection of even minor amounts of peroxide compounds. During the study, kinetic parameters of the decomposition of 2-, 3-, and 4-substituted cyclohexylidene 1,1-bis-hydroperoxides in benzonitrile were obtained. It was found that the decomposition rate constants of the 4-methyl derivative and cyclohexylidene 1,1-bis-hydroperoxide are nearly identical. However, the closer the methyl group is to the peroxide fragments, the more noticeable the effect of increasing rate constants becomes. By using the obtained rate constant values for peroxide thermal decomposition, the activation parameters of the process were calculated. It was estab-lished that with an increase in activation energy, there's an increase in the pre-exponen-tial factor: Ea = (–13 ± 4) + (4 ± 1)·lgA (r = 0.992). Similarly, there's an increase in activation enthalpy with the growth of activation entropy: ΔH≠ = (41 ± 6) + (0.9 ± 0.2)·ΔS≠ (r = 0.992). The presence of a kinetic compensation effect may indicate a common mechanism for the thermal decomposition of the studied peroxides. Chemistry ; Benzonitrile ; Peroxide ; Substituent ; Geminal ; Thermal stability ; Thermal decomposition ; Reaction rate constant ; Triiodide ; Benzoyl peroxide ; Decomposition ; Photochemistry ; Activation energy ; Medicinal chemistry ; Polymerization ; Physical chemistry ; Organic chemistry ; Kinetics ; Electrolyte Thermal and Kinetic Analysis ; Inorganic and Organometallic Chemistry ; Free Radicals and Antioxidants
Authors: Ravindra Waykar | Srinivasakumar Kumarapillai
Source: International Journal of Drug Delivery Technology (article, 2024-09-25)
Field: Chemistry — Organic Chemistry

Silver and Iron Nanoparticles: Green Synthesis and Characterization. Biosynthesized nanoparticles (NPs) are gaining traction because they leverage physiologically active plant secondary metabolites, enabling eco-friendly synthesis and offering exclusive biological benefits. This innovative nanomedicine technology shows great promise in medicine, providing a novel method for drug delivery and treatment. The advancement of biosynthesized nanomedicine has notable implications for the pharmaceutical and medical sectors, presenting a more precise and effective way to address diseases. This paper introduces a cost-effective, environmentally friendly, and dependable method for synthesizing silver and iron NPs. The method involves employing the aqueous leaf extract of Vallisneria spiralis Linnaeus. The biosynthesized NPs were analyzed utilizing several methods, including transmission electron microscope (TEM), dynamic light scattering (DLS), UV−visible spectroscopy, and ICP-MS. Characterization (materials science) ; Nanoparticle ; Nanotechnology ; Silver nanoparticle ; Materials science ; Chemical engineering ; Chemistry ; Engineering Nanomaterials for catalytic reactions
Authors: Qudus Onagun | K Ritter Stephen
Source: World Journal of Advanced Research and Reviews (review, 2024-11-19)
Field: Materials Science — Biomaterials

Nanotechnology-Based Drug Delivery Systems for Chemotherapy: A Review of Current Approaches and Future Prospects Nanotechnology-based drug delivery systems have developed as a novel approach to cancer treatment, notably chemotherapy, with higher precision, efficacy, and less side effects than traditional approaches. Chemotherapy, while successful in targeting rapidly dividing cancer cells, frequently encounters considerable hurdles such as systemic toxicity, non-targeted drug distribution, and resistance. Nanotechnology offers a promising alternative for targeted delivery, controlled release, and overcoming multidrug resistance (MDR). Various nanocarriers, such as liposomes, polymeric nanoparticles, dendrimers, and metallic nanoparticles, have been developed to improve drug delivery by leveraging the increased permeability and retention (EPR) effect for tumour targeting. The design of these nanocarriers, which includes size, surface qualities, and functionality, provides longer circulation time, increased tumour formation, and fewer side effects on healthy tissues. Despite multiple clinical achievements, such as the FDA's clearance of nanomedicines like Doxil and Abraxane, there are still obstacles in translating these technologies from laboratory research to clinical practice. Nanoparticle stability, scalability, regulatory barriers, and cytotoxicity are all important considerations. This study examines the current state of nanotechnology-based drug delivery systems, emphasizing clinical accomplishments, problems, and upcoming technologies such as stimuli-responsive and AI-assisted drug delivery systems. The future of cancer treatment is in the creation of smart nanocarriers that can combine chemotherapy with other therapeutic modalities such as immunotherapy, gene therapy, and photodynamic therapy. Hence, personalized nanomedicine, which tailors drug delivery systems to individual patients' genetic profiles and tumour features, is a promising future direction. Overall, this review seeks to investigate the most recent developments and future prospects in nanotechnology-driven chemotherapy. Drug delivery ; Current (fluid) ; Nanotechnology ; Medicine ; Risk analysis (engineering) ; Computer science ; Engineering ; Materials science ; Electrical engineering Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoplatforms for cancer theranostics