jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hong Li | Daniel R. Neuville | Jincheng Du | Wenqing Xie
Source: Journal of Non-Crystalline Solids (article, 2024-12-24)
Field: Materials Science — Ceramics and Composites

Dual functional roles of lithium oxide in mixed alkaline earth aluminosilicate fiber glasses Aluminosilicate ; Alkaline earth metal ; Lithium (medication) ; Oxide ; Dual (grammatical number) ; Fiber ; Materials science ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Alkali metal ; Composite material ; Metallurgy ; Catalysis ; Organic chemistry ; Internal medicine ; Medicine Glass properties and applications ; Recycling and utilization of industrial and municipal waste in materials production ; Clay minerals and soil interactions
Authors: Velmurugan Loganathan | Anis Ahamed | Akbar Idhayadhulla | Desta Galcha Gerbu | Hissah Abdulrahman Alodaini | Aseer Manilal
Source: ACS Omega (article, 2024-12-25)
Field: Chemistry — Organic Chemistry

Cu(II)-Catalyzed Synthesis of Pyrazolo[3,4-<i>b</i>]pyridine Derivatives and Their Potential Antibacterial and Cytotoxic Activities with Molecular Docking, DFT Calculation, and SwissADME Analysis The present work focuses on a newly synthesized pyrazolo[3,4-<i>b</i>]pyridine prepared by formal [3 + 3] cycloaddition using copper(II) acetylacetonate as the catalyst; efficient and effective mild reactions with high yields were obtained using this method. The synthesized compounds were identified by FT-IR, <sup>1</sup>H and <sup>13</sup>C NMR, and mass spectra (<i>m</i>/<i>z</i>) analyses. The compounds (<b>2a-l</b>) were screened for several in vitro and in silico activities. Compound <b>2g</b> showed impressive inhibitory activities against methicillin-resistant <i>Staphylococcus aureus</i> (MIC: 2 μg/mL), vancomycin-resistant Enterococci (MIC: 8 μg/mL), piperacillin-resistant <i>Pseudomonas aeruginosa</i>, and extended-spectrum beta-lactamase-producing <i>Escherichia coli</i> (MIC: 4 μg/mL) compared to the positive control, ciprofloxacin. Compared to standard doxorubicin, compound <b>2g</b> had a higher efficacy against the HepG2 cancer cell line, with a GI<sub>50</sub> value of 0.01 μM. The highly active compound <b>2g</b> was investigated for in silico molecular docking, density functional theory calculations (DFT), and SwissADME physicochemical properties. Compound <b>2g</b> had a higher docking score compared with standard (-8.5 vs -7.3 and -10.0 vs -8.4 kcal/mol). In compound <b>2g</b>, the energy gap was 0.17 eV, as determined by using DFT calculations. The physicochemical properties of all compounds were investigated by using SwissADME. Overall, compound <b>2g</b> exhibited promising antibacterial and cytotoxic activities. Chemistry ; Docking (animal) ; Pyridine ; Antibacterial activity ; Catalysis ; Cycloaddition ; Density functional theory ; Proton NMR ; Stereochemistry ; Combinatorial chemistry ; Piperacillin ; Nuclear chemistry ; Medicinal chemistry ; Organic chemistry ; Pseudomonas aeruginosa ; Computational chemistry ; Bacteria ; Biology Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Biological Evaluation
Authors: Aleksandra Strach | Mateusz Dulski | Daniel Wasilkowski | Krzysztof Matus | Karolina Dudek | Jacek Podwórny | Patrycja Rawicka | Vladlens Grebņevs | Natalia Waloszczyk | Anna Nowak | Paulina Poloczek | Sylwia Golba
Source: Nanomaterials (article, 2024-02-08)
Field: Materials Science — Materials Chemistry

Multifaceted Assessment of Porous Silica Nanocomposites: Unraveling Physical, Structural, and Biological Transformations Induced by Microwave Field Modification In response to the persistent challenge of heavy and noble metal environmental contamination, our research explores a new idea to capture silver through porous spherical silica nanostructures. The aim was realized using microwave radiation at varying power (P = 150 or 800 W) and exposure times (t = 60 or 150 s). It led to the development of a silica surface with enhanced metal-capture capacity. The microwave-assisted silica surface modification influences the notable changes within the carrier but also enforces the crystallization process of silver nanoparticles with different morphology, structure, and chemical composition. Microwave treatment can also stimulate the formation of core-shell bioactive Ag/Ag<sub>2</sub>CO<sub>3</sub> heterojunctions. Due to the silver nanoparticles' sphericity and silver carbonate's presence, the modified nanocomposites exhibited heightened toxicity against common microorganisms, such as <i>E. coli</i> and <i>S. epidermidis</i>. Toxicological assessments, including minimum inhibitory concentration (MIC) and half-maximal inhibitory concentration (IC<sub>50</sub>) determinations, underscored the efficacy of the nanocomposites. This research represents a significant stride in addressing pollution challenges. It shows the potential of microwave-modified silicas in the fight against environmental contamination. Microwave engineering underscores a sophisticated approach to pollution remediation and emphasizes the pivotal role of nanotechnology in shaping sustainable solutions for environmental stewardship. Materials science ; Nanocomposite ; Nanotechnology ; Chemical engineering ; Environmental pollution ; Silver nanoparticle ; Microwave ; Surface modification ; Nanoparticle ; Nanomaterials ; Porosity ; Environmental science ; Composite material Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Advanced Nanomaterials in Catalysis
Authors: Zhaoxu Wang | Xichong Ye | Yifu Chen | Yingze Liu | Siyu Xie | Tao Yi | Jie Zhang | Xinhua Wan
Source: Chemistry - A European Journal (article, 2024-06-25)
Field: Chemistry — Spectroscopy

Stereoselective Crystallization of Chiral Pharmaceuticals Aided by Cellulose Derivatives through Helical Pattern Matching Stereoselective inhibition aided by "tailor-made" polymeric additives is an efficient approach to obtain enantiopure compounds through conglomerate crystallization. The chemical and configurational match between the side groups of polymers and the molecules of undesired enantiomer is considered to be a necessary condition for successful stereoseparation. Whereas in this contribution, we present an effective resolution of chiral pharmaceuticals by using cellulose acetates as the additives, which stereoselectively reside on the specific crystal faces of one enantiomer and inhibit its crystal nucleation and growth through helical pattern and supramolecular interaction complementarity. An investigation of nimodipine serves as a case study to highlight the novelty of this strategy wherein R-crystals exhibiting an impressive enantiomeric excess value of 97 % can be attained by employing a mere 0.01 wt % cellulose acetate. Guaifenesin and phenyl lactic acid are also well-resolved by utilizing this methodology. Our work not only brings about a brand-new design strategy for "tailor-made" additives, but will also promote the further exploration of the endless potential for utilizing natural biomolecules in chiral recognition and resolution. Stereoselectivity ; Crystallization ; Cellulose ; Matching (statistics) ; Materials science ; Polymer science ; Stereochemistry ; Combinatorial chemistry ; Chemistry ; Mathematics ; Organic chemistry ; Catalysis Analytical Chemistry and Chromatography ; Crystallization and Solubility Studies ; Molecular spectroscopy and chirality
Authors: Samya Samanta | Promita Biswas | Braeden C. O'Bannon | David C. Powers
Source: Angewandte Chemie (article, 2024-05-03)
Field: Chemistry — Organic Chemistry

<i>β</i>‐Phenethylamine Synthesis: <i>N</i>‐Pyridinium Aziridines as Latent Dual Electrophiles Abstract β ‐Phenethylamines are widely represented in biologically and pharmacologically active organic small molecules. Here, we introduce N ‐pyridinium aziridines as latent dual electrophiles for the synthesis of β ‐phenethylamines. Bromide‐promoted ring opening generates β ‐halopyridinium amines. Selective Ni‐catalyzed C−C cross‐coupling between organozinc nucleophiles and the benzylic C−Br electrophile affords a diverse family of β‐ functionalized phenethylaminopyridinium salts, and coupling is stereoconvergent in the presence of chiral ligands. Subsequent Ni‐catalyzed reductive N−N bond activation within the β‐ functionalized phenethylaminopyridinium salts furnishes the products of formal olefin carboamination. Other reductive N−N cleavage reactions are demonstrated to provide access to free primary amines, alkylated amines, heterocycles, and products derived from N‐ centered radical chemistry. The developed reaction sequence can be implemented in the context of complex molecules and natural product derivatives. Together, the described results provide a general and modular synthesis of β‐ phenethylamines and significantly expand the utility of N ‐pyridinium aziridines as linchpins in chemical synthesis. Phenethylamine ; Pyridinium ; Electrophile ; Chemistry ; Dual (grammatical number) ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Philosophy ; Catalysis Synthesis and Catalytic Reactions ; Advanced Synthetic Organic Chemistry ; Synthesis and Reactivity of Heterocycles
Authors: Yuchen Qiao | Grace Wu | Zhiyu Liu | Hongjian He | Weiyi Tan | Bing Xu
Source: Biomacromolecules (article, 2024-01-24)
Field: Materials Science — Biomaterials

Assessment of the Enzymatic Dephosphorylation Kinetics in the Assemblies of a Phosphopentapeptide that Forms Intranuclear Nanoribbons Although the formation of peptide assemblies catalyzed by alkaline phosphatase (ALP) has received increasing attention in inhibiting cancer cells, the detailed enzyme kinetics of the dephosphorylation of the corresponding phosphopeptide assemblies have yet to be determined. We recently discovered that assemblies from a phosphopentapeptide can form intracellular nanoribbons that kill induced pluripotent stem cells or osteosarcoma cells, but the kinetics of enzymatic dephosphorylation remain unknown. Thus, we chose to examine the enzyme kinetics of the dephosphorylation of the phosphopentapeptide [NBD-LLLLpY (<b>1</b>)] from concentrations below to above its critical micelle concentration (CMC). Our results show that the phosphopeptide exhibits a CMC of 75 μM in phosphate saline buffer, and the apparent <i>V</i><sub>max</sub> and K<sub>m</sub> values of alkaline phosphatase catalyzed dephosphorylation are approximately 0.24 μM/s and 5.67 mM, respectively. Despite dephosphorylation remaining incomplete at 60 min in all the concentrations tested, dephosphorylation of the phosphopeptide at concentrations of 200 μM or above mainly results in nanoribbons, dephosphorylation at concentrations of CMC largely produces nanofibers, and dephosphorylation below the CMC largely generates nanoparticles. Moreover, the formation of nanoribbons correlates with the intranuclear accumulation of the pentapeptide. By providing the first examination of the enzymatic kinetics of phosphopeptide assemblies, this work further supports the notion that the assemblies of phosphopentapeptides can act as a new functional entity for controlling cell fates. Dephosphorylation ; Phosphopeptide ; Chemistry ; Kinetics ; Phosphatase ; Enzyme ; Phosphorylation ; Biochemistry ; Biophysics ; Biology Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques ; RNA Interference and Gene Delivery
Authors: Jieqiong Ding | Jie Su | Binhua Luo | Liqiong Ding
Source: Molecules (article, 2024-02-29)
Field: Chemistry — Organic Chemistry

Preparation and Evaluation of Folate Modified PEG-PLLA Nanoparticles Loaded with Lycorine for Glioma Treatment Lycorine is a kind of natural active ingredient with a strong antitumor effect. In this study, folate ligand-conjugated polyethylene glycol-block-poly(l-lactide) (PEG-PLLA) nanoparticles (FA-PEG-PLLA NPs) were designed to deliver lycorine to enhance its anti-glioma activity. The successful preparation of the FA-PEG-PLLA polymer was confirmed by <sup>1</sup>H-NMR, FT-IR, XRD, TGA, and DSC. The optimal formulation for LYC@FA-PEG-PLLA NPs was determined by response surface analysis as follows: sodium dodecyl sulfate (SDS) of 1%, carrier material of 0.03 g, organic phase volume of 3 mL, and ultrasonic power of 20%. The LYC@FA-PEG-PLLA NPs exhibited an encapsulation efficiency of 83.58% and a particle size of 49.71 nm, demonstrating good stability. Hemolysis experiments, MTT assays, and cell scratch assays revealed excellent biocompatibility of FA-PEG-PLLA and superior anti-glioma activity of LYC@FA-PEG-PLLA NPs compared to the raw drug. Additionally, cell apoptosis assays, ROS experiments, and western blot analysis demonstrated that LYC@FA-PEG-PLLA NPs contributed to cell apoptosis by inducing ROS generation and increasing the expression of NF-κB inhibitory protein IκBα. These results suggested that LYC@FA-PEG-PLLA NPs hold promise for glioma treatment. PEG ratio ; Polyethylene glycol ; Chemistry ; Biocompatibility ; Nuclear chemistry ; MTT assay ; Apoptosis ; Organic chemistry ; Biochemistry Chemical synthesis and alkaloids ; Alkaloids: synthesis and pharmacology ; Cholinesterase and Neurodegenerative Diseases
Authors: Roy Cineus | Aruni Dissanayake | Janet R. Morrow
Source: Inorganic Chemistry (article, 2024-12-09)
Field: Materials Science — Materials Chemistry

Zn(II)-Responsive MRI Probe Based on an Fe(III) Macrocyclic Complex The development of responsive MRI contrast agents to detect fluctuations in Zn(II) is a growing area of research. Here we describe a high-spin Fe(III) coordination complex, Fe(ADAPT), as one of the first examples of an Fe(III) MRI probe that is responsive to Zn(II). The six-coordinate Fe(ADAPT) contains a phenolate-appended 1,4,7-triazacyclononane (TACN) ligand framework, with the phenolate groups linked to a Zn(II) binding moiety. Fe(ADAPT) lacks an exchangeable inner-sphere water and thus relies on second- and outer-sphere water interactions for proton relaxation. Fe(ADAPT) is highly kinetically inert under physiological conditions at pH 7.4 and 37 °C and to excess Zn(II) over 72 h. In the presence of 2 equiv of Zn(II) with a 200 μM Fe(III) probe, an increase in relaxivity of ∼80% is observed. A ternary complex among Fe(ADAPT), Zn(II), and human serum albumin leads to a nearly 200% increase in relaxivity. Chemistry ; Coordination sphere ; Inner sphere electron transfer ; Ternary operation ; Ligand (biochemistry) ; Moiety ; Ternary complex ; Outer sphere electron transfer ; Crystallography ; Relaxation (psychology) ; Stereochemistry ; Ion ; Crystal structure ; Organic chemistry ; Receptor Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Metal complexes synthesis and properties
Authors: Muhammad Ikhlas Abdjan | Nanik Siti Aminah | Alfinda Novi Kristanti | Imam Siswanto | Axl Laurens Lukas Windah | Tin Myo Thant | Rico Ramadhan | Yoshiaki Takaya | Zaheer Ul‐Haq | M. Iqbal Choudhary
Source: Engineered Science (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Computational Studies on Carbazole-pyranocoumarin Conjugate Against α-glucosidase Enzyme Conjugate ; Carbazole ; Enzyme ; Chemistry ; Combinatorial chemistry ; Biochemistry ; Mathematics ; Organic chemistry Synthesis and biological activity
Authors: Jiale Liang | Yaojun Zhang | Hao Chen | Licai Liu | Panyang He | Lei Wu
Source: International Journal of Coal Science & Technology (article, 2024-02-05)
Field: Materials Science — Materials Chemistry

Heteroatoms doped iron oxide-based catalyst prepared from zinc slag for efficient selective catalytic reduction of NOx with NH3 Abstract Excessive emissions of nitrogen oxides from flue gas have imposed various detrimental impacts on environment, and the development of deNO x catalysts with low-cost and high performance is an urgent requirement. Iron oxide-based material has been explored for promising deNO x catalysts. However, the unsatisfactory low-temperature activity limits their practical applications. In this study, a series of excellent low-temperature denitrification catalysts (Ha-FeO x /yZS) were prepared by acid treatment of zinc slag, and the mass ratios of Fe to impure ions was regulated by adjusting the acid concentrations. Ha-FeO x /yZS showed high denitrification performance (&gt; 90%) in the range of 180–300 °C, and the optimal NO conversion and N 2 selectivity were higher than 95% at 250 °C. Among them, the Ha-FeO x /2ZS synthesized with 2 mol/L HNO 3 exhibited the widest temperature window (175–350 °C). The excellent denitrification performance of Ha-FeO x /yZS was mainly attributed to the strong interaction between Fe and impurity ions to inhibit the growth of crystals, making Ha-FeO x /yZS with amorphous structure, nice fine particles, large specific surface area, more surface acid sites and high chemisorbed oxygen. The in-situ DRIFT experiments confirmed that the SCR reaction on the Ha-FeO x /yZS followed both Langmuir-Hinshelwood (L-H) mechanism and Eley-Rideal (E-R) mechanism. The present work proposed a high value-added method for the preparation of cost-effective catalysts from zinc slag, which showed a promising application prospect in NO x removal by selective catalytic reduction with ammonia. Catalysis ; NOx ; Denitrification ; Chemistry ; Zinc ; Inorganic chemistry ; Selective catalytic reduction ; Heteroatom ; Nitrogen ; Physical chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Industrial Gas Emission Control ; Catalysis and Hydrodesulfurization Studies
Authors: Jiali Liu | Xiaoli Wang | Yongfu Lian | Xue Wang | Xiuxiu Wang | Xingfa Gao | Baoyun Sun | Xihong Guo
Source: Nano Research (article, 2024-12-16)
Field: Materials Science — Materials Chemistry

Regulation of graphdiyne-based nanozymes with enhanced oxidase-like activity by cobalt and nitrogen codoping The development of nanozymes with excellent intrinsic oxidase-like activity and specificity has received increasing interest. Graphdiyne (GDY) could be a promising choice for designing nanozymes with enhanced oxidase (OXD)-like activity due to its unique structure and properties. Herein, Co-N-GDY with high OXD activity but no peroxidase (POD) activity was synthesized by codoping of cobalt (Co) and nitrogen (N) into GDY and compared with other GDY-based nanozymes (including GDY, Co-GDY, and N-GDY). Upon analyzing the doping effect of Co and N on the OXD-like and POD-like activities, we found that the combination of Co and N in GDY played a significant role in enhancing the OXD-like activity, and even reversed the POD-like activity of N-GDY to OXD-like activity of Co-N-GDY. The electrochemical experiment and the theoretical calculations provided an explanation for the mechanism and showed that the activity was closely linked to the reduction ability of O<sub>2</sub> or H<sub>2</sub>O<sub>2</sub> on the nanozyme substrates, which was determined by the rate-determining step of the catalytic reaction. Cobalt ; Chemistry ; Nitrogen ; Nanotechnology ; Materials science ; Inorganic chemistry ; Organic chemistry Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Cholinesterase and Neurodegenerative Diseases
Authors: Silvia Panarello | Aleix González-Díez | Alice E. Berizzi | Fanny Malhaire | Roser Borràs‐Tudurí | Xavier Rovira | Carmen Serra | Laurent Prézeau | Jean‐Philippe Pin | Cyril Goudet | Amadeu Llebaria | Xavier Gómez‐Santacana
Source: iScience (article, 2024-05-28)
Field: Materials Science — Materials Chemistry

Photoswitchable positive allosteric modulators of metabotropic glutamate receptor 4 to improve selectivity Metabotropic glutamate receptors (mGlu) regulate multiple functions in the nervous systems and are involved in several neurological disorders. However, selectively targeting individual mGlu subtypes with spatiotemporal precision is still an unmet need. Photopharmacology can address this concern through the utilization of photoswitchable compounds such as optogluram, which is a positive allosteric modulator (PAM) of mGlu<sub>4</sub> that enables the precise control of physiological responses using light but does not have an optimal selectivity profile. Optogluram analogs were developed to obtain photoswitchable PAMs of mGlu<sub>4</sub> receptor with an improved selectivity. Among them, optogluram-2 emerged as a photoswitchable ligand for mGlu<sub>4</sub> receptor with activity as both PAM and allosteric agonists. It presents a higher selectivity and offers improved photoswitching of mGlu<sub>4</sub> activity. These improved properties make optogluram-2 an excellent candidate to study the role of mGlu<sub>4</sub> with a high spatiotemporal precision in systems where mGlu<sub>4</sub> can be co-expressed with other mGlu receptors. Allosteric regulation ; Chemistry ; Metabotropic glutamate receptor ; Metabotropic receptor ; Metabotropic glutamate receptor 5 ; Metabotropic glutamate receptor 2 ; Allosteric modulator ; Neuroscience ; Glutamate receptor ; Psychology ; Political science ; Receptor ; Biochemistry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Neurobiology and Insect Physiology Research
Authors: Lin Wang | Wei Luo | Yonghong Zhao | Xinling Guo | Xiangru Bai | Leilei Guo | Nailiang Zhu
Source: Molecules (article, 2024-10-26)
Field: Chemistry — Organic Chemistry

Synthesis and Evaluation of Phenyltriazole-Deoxynojirimycin Hybrids as Potent α-Glucosidase Inhibitors 1-deoxynojirimycin (DNJ) is a well-known α-glucosidase inhibitor. A series of phenyltriazole-deoxynojirimycin hybrids containing C<sub>4</sub> and C<sub>6</sub> (4 and 6 methylenes, respectively) linkers were synthesized. These novel compounds were assessed for preliminary glucosidase inhibition and cytotoxicity tests in vitro. Among them, compounds <b>12</b>-<b>14</b> and <b>16</b>-<b>20</b> (IC<sub>50</sub>: 105 ± 9-11 ± 1 μM) were more active than deoxynojirimycin (DNJ, IC<sub>50</sub> = 155 ± 15 μM). The kinetics of enzyme inhibition measured by using Lineweaver-Burk plots indicated that compounds <b>18</b> and <b>19</b> were competitive inhibitors. In addition, a molecular docking study of α-glucosidase revealed that the interaction modes and the orientations of compound <b>18</b> and DNJ were clearly different. Furthermore, in tissue culture, HL60 cell compounds showed no cytotoxicity at low concentrations. When the concentration reached 50 µM, only compound <b>20</b> exhibited cytotoxicity. The structure-activity relationships exhibit that the length of the linker and the nature of 4-position substituents on the phenyl have a significant effect on the inhibitory potency of glucosidases and cytotoxicity. Cytotoxicity ; Chemistry ; IC50 ; Stereochemistry ; Linker ; Potency ; Docking (animal) ; Enzyme ; Glucosidases ; In vitro ; Biochemistry ; Mixed inhibition ; Non-competitive inhibition Carbohydrate Chemistry and Synthesis ; Click Chemistry and Applications ; HIV/AIDS drug development and treatment