jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kaveri Wagh | Abdurrahman Bakhshi | Sufiyan Ahmad | Harshal Tare | Sumit Deore
Source: International Research Journal of Multidisciplinary Scope (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

LC-MS/MS Method Development and Validation for Human Plasma Canagliflozin Determination Hyperglycemia is treated with canagliflozin (CANA), for determination of CANA in human plasma, simple, accurate, precise, and reproducible RP-HPLC with mass spectrometry method was developed and validated via protein precipitation method. The average rate of CANA revival was 89.79 percent. There were no interfering endogenous components detected during the analyte's retention time. Bioavailability and bioequivalence investigations necessitating determination of CANA in human plasma can now make use of a straightforward and reproducible LC-MS-MS technique. Canagliflozin ; Human plasma ; Plasma ; Chemistry ; Chromatography ; Medicine ; Endocrinology ; Physics ; Diabetes mellitus Analytical Methods in Pharmaceuticals ; Diabetes Treatment and Management
Authors: Hadeel Ahmed Kenoosh | Anto Emmanuel D P | Ramesh S. Bhat | Janardhana Nayak | Alphonsus D’souza | Arun Kumar R
Source: International Journal of Pharmaceutical Quality Assurance (article, 2024-09-25)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization, and Antidiabetic Evaluation of N-((5-(3- chloro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl) carbamothioyl) Benzamide Derivatives. A series of novel N-((5-(3-chloro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl) carbamothioyl) benzamide derivatives (2a-2h) were synthesized and characterized for their potential antidiabetic properties. The synthesis involved multi-step reactions starting from 3-chloro-4-nitrobenzoic acid, and the final compounds were purified by recrystallization. The structures were confirmed using melting points, TLC, FTIR, 1 H-NMR, 13C-NMR, and LC-MS. In-silico pharmacokinetic analysis using SwissADME indicated favorable drug-likeness properties for the synthesized compounds, particularly those with electron-withdrawing substituents. In-vitro assays demonstrated significant α-amylase and α-glucosidase inhibitory activities, with compounds 2a, 2g, and 2h showing the highest potency (IC50 values: 23.19-28.61 µM for α-amylase and 23.25-28.25 µM for α-glucosidase), comparable to the standard drug acarbose. The presence of electron-withdrawing groups enhanced the inhibitory effects, while electron-donating groups reduced efficacy. These findings suggest that the synthesized compounds, particularly 2a, 2g, and 2h, hold promise as effective antidiabetic agents. Benzamide ; Chemistry ; Combinatorial chemistry ; Characterization (materials science) ; Stereochemistry ; Materials science ; Nanotechnology Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Structural and Chemical Analysis of Organic and Inorganic Compounds
Authors: Germàn Lanzavecchia | Аnastasiia S. Sapunova | Ali Douaki | Shukun Weng | Dmitry Momotenko | Gonçalo Paulo | Alberto Giacomello | Roman Krahne | Denis Garoli
Source: arXiv (Cornell University) (preprint, 2024-05-04)
Field: Materials Science — Materials Chemistry

Tailored Fabrication of 3D Nanopores with Dielectric Oxides for Multiple Nanoscale Applications Nanopore sensing is a key technology for single-molecule detection and analysis. Solid-state nanopores have emerged as a versatile platform, since their fabrication allows to engineer their properties by controlling size, shape, and chemical functionalization. However, lithography-based fabrication approaches for non-planar nanopores-on-chip rely on polymers that have limits with respect to hard- and robustness, durability, and refractive index. In this respect, nanopores made of metal oxides with high dielectric constant would be much more favourable and have the potential to extend the suitability of solid-state nanopores towards optoelectronic technologies. Here, we present a versatile method to fabricate three-dimensional nanopores of different dielectric oxides with controlled shapes. Our approach uses photoresist only as a template in the focused-ion-beam lithography to define the nanopore shape, which is subsequently coated with different oxides (SiO2, Al2O3, TiO2 and HfO2) by atomic-layer deposition. Then the photoresist is fully removed by chemo-physical treatment, resulting in nanopores entirely made from dielectric oxides on a thin solid-state membrane. Our methodology allows straightforward fabrication of convex, straight, and concave nanopore shapes that can be employed in various technologies and applications. We explored their performance as ionic nanochannels and investigated the dependence of the ionic current rectification on the nanopore geometry. We found hysteresis in the ionic conductance that enables potential applications of the nanopores in memristors. We also investigated the dielectric oxide nanopores for DNA sensing by measuring both cis-trans and trans-cis translocations and support our data with numerical simulations based on the Poisson-Nernst-Planck model. Fabrication ; Nanopore ; Nanoscopic scale ; Dielectric ; Nanotechnology ; Materials science ; Optoelectronics ; Medicine Anodic Oxide Films and Nanostructures ; Aerogels and thermal insulation ; Surface Modification and Superhydrophobicity
Source: Letters in Applied NanoBioScience (review, 2024-06-30)
Field: Materials Science — Materials Chemistry

Agricultural Application of Nanotechnology in Plant Growth and Protection: A Review Nanotechnology is an emerging technology with huge potential for application in various fields such as solar, electronics, optics, and pharmaceuticals. Recent progress in the manufacturing domain has resulted in the development of nanomaterials of different sizes and shapes. Such advances in technology pave the way for the innovation of unique products in the field of engineered materials. In the past, food processing, medicine, environmental science, and various other fields have demonstrated nanomaterials' safe and successful use. In recent times, notable research has been carried out to improve agricultural yield through innovative and sustainable approaches. The considerate modification of matter on a scale of 1 to 100 nanometers provides a better alternative than conventional agriculture approaches. Nanotechnology uses chemical agents and novel delivery techniques to increase crop productivity and decrease bulk agrochemicals' use. Preliminary studies reveal the potential role of nanomaterials in improving the germination and growth of seeds, protecting plants, and detecting pathogens and pesticide/herbicide residues. The present review summarizes the applications of nanomaterials in the field of agriculture and their importance in innovative yet sustainable agriculture. Nanotechnology ; Agriculture ; Business ; Engineering ; Materials science ; Biology ; Ecology Nanoparticles: synthesis and applications
Authors: Airin Benny | Anjana Aravind | Kudryavtseva Varvara A.
Source: International Journal of Pharmaceutical Sciences Review and Research (article, 2024-11-01)
Field: Chemistry — Organic Chemistry

An Insight in to Therapeutic Potential of Quinazoline Based Molecular Hybrids as Potential Antitumor Agents Hybrid ; Quinazoline ; Computational biology ; Chemistry ; Biology ; Combinatorial chemistry ; Botany Quinazolinone synthesis and applications ; Synthesis and Biological Evaluation ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Alexey S. Tarasov | Guzel A. Minnullina | Sergey V. Efimov | P.P. Kobchikova | Ilya A. Khodov | Vladimir V. Klochkov
Source: International Journal of Molecular Sciences (article, 2024-12-11)
Field: Chemistry — Spectroscopy

Interaction of Cyclosporin C with Dy3+ Ions in Acetonitrile and in Complex with Dodecylphosphocholine Micelles Determined by NMR Spectroscopy The spectral characteristics of cyclosporin C (CsC) with the addition of Dy<sup>3+</sup> ions in acetonitrile (CD<sub>3</sub>CN) and CsC with Dy<sup>3+</sup> incorporated into dodecylphosphocholine (DPC) micelle in deuterated water were investigated by high-resolution NMR spectroscopy. The study was focused on the interaction between Dy<sup>3+</sup> ions and CsC molecules in different environments. Using a combination of one-dimensional and two-dimensional NMR techniques, we obtained information on the spatial features of the peptide molecule and the interaction between CsC and the metal ion. The non-uniform effect of the metal ion on different NMR signals of CsC was observed. The paramagnetic attenuation parameter was calculated for the amide, alpha, and beta protons of CsC upon the addition of Dy<sup>3+</sup>. The metal ion was found to interact with the polar part of the DPC micelle, and the ion also has a significant effect on the NMR signals of amino acid residues from Sar<sub>3</sub> to d-Ala<sub>8</sub>. This pattern is reproduced in both environments studied here and also agrees with earlier investigations of the CsA-Dy<sup>3+</sup> complex. Chemistry ; Acetonitrile ; Micelle ; Ion ; Nuclear magnetic resonance spectroscopy ; Molecule ; Amide ; Spectroscopy ; Proton NMR ; Metal ions in aqueous solution ; Chemical shift ; Physical chemistry ; Aqueous solution ; Stereochemistry ; Organic chemistry Advanced NMR Techniques and Applications ; DNA and Nucleic Acid Chemistry ; Electron Spin Resonance Studies
Authors: Nagendra K. Sharma | Raghunath Bag
Source: ChemRxiv (preprint, 2024-03-05)
Field: Chemistry — Organic Chemistry

Pd-Catalyzed Picolinamide-Directed C(sp2)-H Sulfonylation of Amino Acids/Peptides with Sodium Sulfinates This report describes a Pd-catalyzed picolinamide-directed site-selective C(sp2)-H sulfonylation of amino acids and peptides with sodium sulfinate in moderate to good yields. Sulfonylation of levodopa and dopamine drug molecules and late-stage di-rected peptide sulfonylation are studied for the first time. Broad substrate scope having various functionalities, late-stage drug modifications, various post synthetic utilities such as chalcogenation, bromination, olefination, and arylation are potential ad-vantages. Chemistry ; Sodium ; Catalysis ; Amino acid ; Stereochemistry ; Medicinal chemistry ; Combinatorial chemistry ; Organic chemistry ; Biochemistry Sulfur-Based Synthesis Techniques ; Chemical Synthesis and Reactions ; Synthesis and Catalytic Reactions
Authors: Kishorjit Singh Maharabam | Kram Ronibala | Warjeet S. Laitonjam | Rakhi Khunjamayum | Chingakham Brajakishor Singh | Kshetrimayum Birla Singh
Source: Edelweiss Applied Science and Technology (article, 2024-09-11)
Field: Chemistry — Analytical Chemistry

Evaluation of phytochemical, trace metals content, antioxidant and antimicrobial potential of Bonnaya Ruellioides (Colsm.) Spreng: An ethnomedicinal plant of North Eastern India Bonnaya ruellioides (Colsm.) Spreng is an ethnomedicinal plant widely found in Manipur, a northeastern state of India and it belongs to the Linderniaceae family. The study aimed to evaluate the phytochemical content, trace metals, antioxidant and antimicrobial activity of this ethnomedicinal plant in various extracts including chloroform, petroleum ether, ethyl acetate, methanol, and water extracts. Phytochemical analysis was done using standard protocols, trace metals content by using Atomic Absorption Spectrophotometer (AAS), antioxidant by DPPH, Reducing Power and ABTS assay. Antimicrobial activity of the plant was also determined by Zone of Inhibition (ZOI) assay. Phytochemicals such as phenol, saponin, flavonoid, alkaloid, and terpenoid were detected in the water extract, whereas tannin, glycoside, flavonoid, steroid, alkaloid, and terpenoid were found in the plant extracts of petroleum ether, chloroform, and ethyl acetate. Trace elements detection using AAS revealed the presence of Fe (0.298 ± 0.011 mg/g), Zn (0.083 ± 0.003 mg/g), Cu (0.024 ± 0.002 mg/g) and Mn (0.014 ± 0.002 mg/g) in the plant. Further, evaluation of antioxidant activity using DPPH scavenging assay in chloroform and methanol extracts recorded 411.59 ±2.62 IC50 (μg/mL ± SD) and 80.96 ± 0.68 IC50 (μg/mL ± SD) respectively. Reducing power activity of the chloroform and methanol extracts showed 249.27 ± 1.48 μM FeSO4/mg sample and 44.55 ± 0.47 μM FeSO4/mg sample, respectively, and for ABTS assay, 281.82 ± 2.19 TEAC/g dw and 168.65 ± 2.06 TEAC/g dw are recorded respectively. The antimicrobial study of the chloroform and petroleum ether extracts showed negative results for all the selected pathogens of bacterial and fungal strains. At the same time, the methanol extract showed positive for bacterial strains including Micrococcus luteus (17.50 ±0.54) mm and Escherichia coli (15.0 ± 2.0) mm, while negative for all the fungal strains. The results of the study demonstrated for the ﬁrst time that B. ruellioides plant has notable phytochemical, essential trace metals, promising antioxidant and antimicrobial capacity. Thus, the findings of our study will contribute a scientific insight into the therapeutic applications of this ethnomedicinal plant in folklore medicines and enable the prediction of further applications in drug development. Phytochemical ; Antimicrobial ; Traditional medicine ; Biology ; TRACE (psycholinguistics) ; Botany ; Medicine ; Microbiology Heavy Metals in Plants ; Phytochemicals and Medicinal Plants ; Ethnobotanical and Medicinal Plants Studies
Authors: Shiwei Yang | Xinming Hu | Jinmiao Zhu | Bin Zheng | Heng Tian | Jifeng Zhang | Zhixian Wang | Shan Gao | Zhaoyi Chu | Shengnan Li | Xiaohong Wang | Wenjie Bi | Xinsong Yuan | Liang Yang | Penglin Xu
Source: Preprints.org (preprint, 2024-04-01)
Field: Chemistry — Organic Chemistry

Discovery of Natural Products to SARS-CoV-2 with Comparative Molecular Docking and Moderate Cell Proliferation Inhibition in vitro Based on screening in computational biology and biological in vitro assays, five natural products isolated from extracts of the herbal medicine toad skin, such as cinobufagin (CBFi), bufalin (BFi), arenobufagin (ABFi), telocinobufagin (TBFi), bufotalin (BFTi), were subjected to molecular docking calculations with the use of SARS-CoV-2 main protease (PDB 6LU7 and 7BTF) and top-scoring ligand-receptor complexes were obtained. The results showed that the binding energy of ABFi to the 3CL protein was -17.044kcal/mol, which was higher than CBFi and TBFi. However, the binding energy of ABFi to the RdRp protease was -23.250 kcal/mol, which was much lower than that of CBFi and TBFi, EVEN lower than that of ABFi to the 3CL protein. ABFi also has polar interactions with amino acids such as Glu811, Ser814, Ser681 and Thr680 of RdRp enzyme. The results revealed that ABFi had a moderate inhibitory effect on the cell proliferation of SARS-CoV-2 in vitro, with an inhibition rate of 61.12%, even weaker than Remdesivir. This new discovery provides us with new ideas for in-depth studies on the development of natural products with this class of structural generalizations as inhibitors of SARS-CoV-2, and provides an experimental basis for the next step of mechanistic studies. In vitro ; Docking (animal) ; Virology ; Chemistry ; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) ; Computational biology ; Biology ; Coronavirus disease 2019 (COVID-19) ; Biochemistry ; Medicine ; Infectious disease (medical specialty) Synthesis and biological activity ; Cancer therapeutics and mechanisms ; Computational Drug Discovery Methods
Authors: R. Chitra | Rajul Ranjan Choudhury | Geogy J. Abraham
Source: Structural Chemistry (article, 2024-12-07)
Field: Chemistry — Physical and Theoretical Chemistry

Bis(glycinium) oxalate: effect of deuteration, single crystal neutron diffraction and Raman spectroscopic studies Abstract The crystal structure of bis(glycinium) oxalate (BGO) is stabilized by a very strong O–H..O hydrogen bond apart from N–H…O and C-H…O hydrogen bonds. To probe the effect of deuteration on these hydrogen bonds, fully deuterated (FDBGO), C-deuterated(CDBGO), and N-deuterated bis(glycinium) oxalate (NDBGO) crystals were grown. Single crystal neutron diffraction and Raman spectroscopic studies were carried out. It was found from neutron diffraction studies that the O…O distance of the O–H…O hydrogen bond reduced on deuteration showing an inverse Ubbelohde effect. The neutron diffraction and Raman spectroscopic studies also revealed partial deuteration. The DSC studies showed no phase transition. Variation of the melting point amongst the four crystals was in a very small range from 151 to 158 °C. Chemistry ; Raman spectroscopy ; Neutron diffraction ; Single crystal ; Crystallography ; Diffraction ; Oxalate ; Crystal structure ; Inorganic chemistry ; Optics Crystallography and molecular interactions ; Chemical Reactions and Isotopes ; Molecular spectroscopy and chirality
Authors: H. Christopher Fry | Yuzi Liu | S. Taylor
Source: Biomacromolecules (article, 2024-05-16)
Field: Materials Science — Biomaterials

Design and Function of α-Helix-Rich, Heme-Binding Peptide Materials Peptide materials often employ short peptides that self-assemble into unique nanoscale architectures and have been employed across many fields relevant to medicine and energy. A majority of peptide materials are high in β-sheet, secondary structure content, including heme-binding peptide materials. To broaden the structural diversity of heme-binding peptide materials, a small series of peptides were synthesized to explore the design criteria required for (1) folding into an α-helix structure, (2) assembling into a nanoscale material, (3) binding heme, and (4) demonstrating functions similar to that of heme proteins. One peptide was identified to meet all four criteria, including the heme protein function of CO binding and its microsecond-to-millisecond recombination rates, as measured by transient absorption spectroscopy. Implications of new design criteria and peptide material function through heme incorporation are discussed. Heme ; Peptide ; Chemistry ; Function (biology) ; Biochemistry ; Biology ; Cell biology ; Enzyme Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Mass Spectrometry Techniques and Applications
Authors: Wendy A. Loughlin | Ian D. Jenkins | Peter C. Healy | N. David Karis | Gregory K. Pierens
Source: Journal of Physical Organic Chemistry (article, 2024-02-28)
Field: Chemistry — Organic Chemistry

The curious case of the colored crystals of <i>N‐</i>substituted 2‐oxo‐1,2‐dihydropyridinyl‐3‐yl amines and amides: Self‐association in the solid state Abstract During a previous investigation of pyridone derivatives as inhibitors of glycogen phosphorylase, we observed that some N‐ substituted 2‐oxo‐1,2‐dihydropyridinyl‐3‐yl amines and amides exhibited different colors, ranging from red to green to blue to teal. Remarkably, one compound (compound 8 ) could be crystallized in both a red form and a green form. To try to understand these observations, we have carried out further spectroscopic studies in the solid state and in solution employing UV‐visible spectroscopy, NMR spectroscopy, and X‐ray crystallography, along with molecular mechanics and DFT calculations on selected compounds. Evidence was obtained in the solid state for the self‐association of pyridones into dimeric complexes or near‐planar dimers induced by intermolecular hydrogen bonding and possible π‐stacking, whereas monomeric structures for two compounds were proposed in chloroform, in agreement with the DFT calculated chemical shifts. In this study, it was determined that the colors observed could not be attributed to hydrogen bonding or possible π‐bond stacking in the novel relatively unconjugated pyridone derivatives. A possible explanation for the colors is suggested: a contaminant formed by aerial oxidation of trace amounts of the 3‐aminopyridone starting material. This result contrasts with existing literature reports of UV and fluorescence spectra, which indicated distinct coloration for conjugated 2‐pyridone compounds. The spectroscopic results, including X‐ray structural data for five pyridones, contribute to a deeper understanding of structural interactions in pyridone derivatives. Chemistry ; Hydrogen bond ; Dimer ; Stacking ; Intermolecular force ; Crystallography ; Spectroscopy ; Monomer ; Chloroform ; Molecule ; Photochemistry ; Polymer ; Organic chemistry Synthesis and Reactivity of Heterocycles ; Synthesis of Organic Compounds ; Carbohydrate Chemistry and Synthesis
Authors: Amal Mattar | S. A. El-Desouky | Ahmed El-Refaey | Wafaa Abd El-Raouf | Tarek Soliman
Source: Egyptian Journal of Chemistry (article, 2024-03-04)
Field: Chemistry — Organic Chemistry

Preparing and Evaluating a Caseinate-Based M. Oleifera Seed Oil Nanoemulsion to be Incorporated into Functional Ice Cream People have constantly looked for bioactive compounds that improve health throughout history. The current study investigates the protection of bioactive components of Moringa oleifera seed oil (MSO) and its use in producing functional ice cream. Four formulations of nanoemulsions were prepared by cold gel techniques using sodium caseinate (NaCas) as an emulsifier and MSO. The nanoemulsions were prepared using 5% NaCas and 5% MSO (T1), 5% NaCas and 10% MSO (T2), 10% NaCas and 5% MSO (T3), and 10% NaCas and 10% MSO (T4). From the results, T1 exhibited the lowest particle size (125.80 nm) and narrow size distribution. In comparison, T4 exhibited particle size (167.50 nm), the lowest PDI value, and the greatest zeta potential, which led to a highly stable emulsion. Specifically, T4 was used to prepare ice cream with 3% MSO. The ice cream samples were divided into control and supplemented with free MSO (T1) or MSO nanoemulsion (T2). Adding MSO nanoemulsion (T2) significantly decreased the pH readings. Also, enhanced the ice cream's total proteins, overrun value, whipping ability, melting resistance, antioxidant capacity, and improved sensory qualities more significantly than the control and free MSO (T1). Ice cream ; Chemistry ; Food science Plant-Derived Bioactive Compounds ; Plant biochemistry and biosynthesis ; Proteins in Food Systems
Authors: Yunxi Gao | Victoria L. Gadd | Maria Heim | Rhiannon Grant | Thomas S. R. Bate | Hannah Esser | Sofía Ferreira-González | Tak Yung Man | Stuart J. Forbes | Anthony Callanan
Source: Research Square (preprint, 2024-07-18)
Field: Materials Science — Biomaterials

Combining Human Liver ECM with Topographically Featured Electrospun Scaffolds for Hybrid Hepatic Models Electrospinning ; Nanotechnology ; Materials science ; Chemistry ; Computer science ; Composite material ; Polymer Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Neuroscience and Neural Engineering