jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: D. Ashokan | K. Rajathi
Source: International Journal of Pharmaceutical Sciences and Drug Research (article, 2023-05-30)
Field: Chemistry — Organic Chemistry

Synthesis, structural identification and biological potencies of quinolinium sulfonamide ionic liquids Members of the quinoline family include several alkaloids. Alkaloids are found in foods and beverages that humans consume daily, as well as in various stimulants. Among many other activities, they act against inflammation, cancer, bacteria, fungi and pain. Modifications of the alkyl chain after N-alkylation can alter the physicochemical properties and affect its multifunctional properties. This article describes the preparation and structural identification of five quinolinium sulfonamide ionic liquids that differ in N-alkylation functional group and chain length. Functional group and alkyl chain length in the N-alkylation of ionic liquids of quinolinium sulfonamide ionic liquids significantly affected the antioxidant activity and C-1 showed the highest antioxidant activity with the lowest IC50 of 20.56. Variation of substituents in the N-alkylation of ionic liquids of quinolinium sulfonamide also significantly affected its antibacterial and antifungus activity, with C-1 exhibiting the greatest activity. In addition, experimental results indicate that quinolinium sulfonamide ionic liquids significantly prolong the prothrombin time (PT) of normal human plasma. Sulfonamide ; Alkylation ; Chemistry ; Ionic liquid ; Alkyl ; Quinoline ; Ionic bonding ; Organic chemistry ; Ion Synthesis and Biological Evaluation ; Chemical synthesis and alkaloids ; Ionic liquids properties and applications
Authors: Jean Fotie | Caitlyn M. Matherne | Jasmine B. Mather | Jordan E. Wroblewski | Khaitlynn Johnson | Lara G. Boudreaux | Alba A. Perez
Source: Preprints.org (preprint, 2023-11-14)
Field: Chemistry — Organic Chemistry

The Fundamental Role of Oxime and Oxime Ether Moieties in Improving the Physicochemical and Anticancer Properties of Structurally Diverse Scaffolds The present review explores the critical role of oxime and oxime ether moieties in enhancing the physicochemical and anticancer properties of structurally diverse molecular frameworks. Specific examples are carefully selected to illustrate the distinct contributions of these functional groups to general strategies for molecular design, modulation of biological activities, computational modeling, and structure-activity relationship studies. An extensive literature search was conducted across three databases, including Pub-Med, Google Scholar, and Scifinder, enabling us to create one of the most comprehensive overviews of how oximes and oxime ethers impact antitumor activities within a wide range of structural frameworks. This search focused on various combinations of keywords or their synonyms, related to the anticancer activity of oximes and oxime ethers, structure-activity relationships, mechanism of action, as well as molecular dynamics and docking studies. Each article was evaluated based on its scientific merit and the depth of the study, resulting in 268 cited references and more than 336 illustrative chemical structures carefully selected to support this analysis. As many previous reviews focus on one subclass of this extensive family of compounds, this report represents one of the rare and fully comprehensive assessments of the anti-cancer potential of this group of molecules across diverse molecular scaffolds. Oxime ; Chemistry ; Ether ; Computational biology ; Combinatorial chemistry ; Stereochemistry ; Nanotechnology ; Computer science ; Computational chemistry ; Organic chemistry ; Materials science ; Biology Synthesis and biological activity ; Computational Drug Discovery Methods ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Juliana M. de Souza | Sanjay Maity | Sarah L. Aleshire | Angshuman Ghosh | Ajay Yadaw | Shibendu Shekhar Roy | Sarah Jane Mear | Timothy F. Jamison | Gopal Sirasani | Chris H. Senanayake | Rodger W. Stringham | B. Frank Gupton | Kai Donsbach | Ryan C. Nelson | Charles S. Shanahan
Source: ChemRxiv (preprint, 2023-07-18)
Field: Chemistry — Inorganic Chemistry

Application of Chiral Transfer Reagents to Improve Stereoselectivity and Yields in the Synthesis of the Anti-Tuberculosis Drug Bedaquiline Bedaquiline (BDQ) is an important drug for treating multidrug-resistant tuberculosis (MDR-TB), a worldwide disease that causes more than 1.6 million deaths yearly. The current synthetic strategy adopted by the manufacturers to assemble this molecule relies on a nucleophilic addition reaction of two complex starting materials, but suffers from low conversion and no stereoselectivity, which subsequently increases the cost of manufacturing BDQ. M4ALL has developed a new approach to this process that not only allows high conversion of starting materials, but also results in good diastereo- and enantioselectivity towards the desired BDQ stereoisomer. A variety of chiral lithium amides derived from amino acids were studied, and it was found that lithium (R)-2-(methoxymethyl)pyrrolidide, obtained from D-proline, results in high assay yield of the syn-diastereomer pair (82 %) and with considerable stereocontrol (d.r. = 13.6:1, e.r. = 3.6:1, 56 % ee) providing bedaquiline in up to 64 % assay yield before purification steps towards the final API. This represents a considerable improvement in the BDQ yield compared to previously reported conditions and could be critical to further lowering the cost of this life-saving drug. Bedaquiline ; Yield (engineering) ; Diastereomer ; Stereoselectivity ; Combinatorial chemistry ; Chemistry ; Lithium (medication) ; Stereochemistry ; Tuberculosis ; Organic chemistry ; Catalysis ; Materials science ; Medicine ; Mycobacterium tuberculosis Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Analysis ; Tuberculosis Research and Epidemiology
Authors: Nitin Kumar | Neetika Lal | Vishal Nemaysh | Pratibha Mehta Luthra
Source: World Journal of Advanced Research and Reviews (article, 2023-07-26)
Field: Chemistry — Organic Chemistry

Synthesis and in vitro anticancer activity of novel 1,4-dimethyl-9-H-carbazol-3-yl) methanamine derivatives against human glioma U87 MG cell line Glioblastoma Multiforme (GBM) is most aggressive type of brain tumor in adults. 1,4-dimethyl carbazoles exhibits significant anticancer activities in literature. In this research article, we synthesized a series of novel 1,4-dimethyl-9-H-carbazol-3-yl)methanamine and its derivatives (13-24) and evaluated their in vitro cytotoxicity activities against human glioma U87 MG cell line using MTT assay for 24 h phase time period. All final carbazole derivatives were well confirmed by NMR and HRMS spectroscopy techniques. In series, few compound (15-17) found excellent in vitro anticancer activity (IC50) values 18.50 µM, 47 µM and 75 µM respectively against human glioma U87MG cell line compare to standard drugs used in brain cancer such as Carmustine (IC50 = 18.24 µM) and Temozolomide (IC50 = 100 µM) respectively. Among these derivatives, compound 15 was found to have the most potent cytotoxic effect on tested glioma cell line. This study supported that 1,4-dimethyl-9-H-carbazol-3-yl)methanamine derivatives found significant anticancer potential against human glioma U87MG cell line. Glioma ; Cytotoxicity ; Chemistry ; Cell culture ; In vitro ; Temozolomide ; U87 ; IC50 ; MTT assay ; Pharmacology ; Cytotoxic T cell ; Stereochemistry ; Cancer research ; Biochemistry ; Medicine ; Biology Synthesis and biological activity ; Cancer therapeutics and mechanisms ; Bioactive Compounds and Antitumor Agents
Authors: Mohamed Hammad Elsayed | Mohamed Abdelah | Islam M. A. Mekhemer | Ahmed K. Aboubakr | Mohamed Gamal Mohamed | Shiao‐Wei Kuo | Chen‐Hsiung Hung | Li–Chyong Chen | Kuei‐Hsien Chen | Ho‐Hsiu Chou
Source: Research Square (preprint, 2023-01-04)
Field: Materials Science — Polymers and Plastics

Overcoming Small-Bandgap Charge Recombination in Visible and NIR-Light-Driven Hydrogen Evolution by Engineering the Polymer Photocatalyst Structure Photocatalysis ; Band gap ; Charge (physics) ; Materials science ; Recombination ; Optoelectronics ; Polymer ; Visible spectrum ; Hydrogen ; Photochemistry ; Nanotechnology ; Chemical physics ; Chemistry ; Physics ; Catalysis ; Composite material ; Quantum mechanics Conducting polymers and applications ; Advanced Photocatalysis Techniques ; Organic Electronics and Photovoltaics
Authors: Marta Redondo | Ana Pereira | Carlos M. Pereira | L. F. Melo
Source: Nanomaterials (article, 2023-12-02)
Field: Chemistry — Organic Chemistry

Microparticles as BDMDAC (Quaternary Ammonium Compound) Carriers for Water Disinfection: A Layer-by-Layer Approach without Biocide Release This work studies the antimicrobial activity of benzyldimethyldodecyl ammonium chloride (BDMDAC)-coated microparticles with distinct morphological structures. Functionalized microparticles were prepared by the layer-by-layer (LbL) self-assembly technique on hydroxyapatite (Hap), calcium carbonate (CaCO<sub>3</sub>) and glass beads (GB) cores. All particles were characterized, before and after functionalization, by Fourier-Transform Infrared Spectroscopy (FTIR), Brunner-Emmett-Teller (BET) and Scanning Electron Microscopy (SEM) analyses. Antimicrobial activity was tested against planktonic <i>Pseudomonas fluorescens</i>. Planktonic bacteria were exposed to 100 mg/L, 200 mg/L and 400 mg/L of BDMDAC-coated microparticles for 240 min. This strategy promoted a complete bacteria reduction at 200 mg/L for Hap microparticles after 240 min. No release of biocide was detected through HPLC analyses during 2 weeks, suggesting that bacteria inactivation may be attributed to a contact killing mechanism. Biocide ; Ammonium ; Layer (electronics) ; Water disinfection ; Chemical engineering ; Materials science ; Chemistry ; Nanotechnology ; Organic chemistry ; Environmental science ; Environmental engineering Antimicrobial agents and applications ; Pharmaceutical and Antibiotic Environmental Impacts ; Membrane Separation Technologies
Authors: Xiaoping Su | Xiang-Tong Wang | Longjian Li | Ning Li | Liu Xuanchi | Ping Zhang
Source: AIP Advances (article, 2023-10-01)
Field: Materials Science — Materials Chemistry

Study on the performance test of Fe–Ce–Al/MMT catalysts for phenol-containing wastewater In this study, a series of Fe–Ce–Al/MMT catalysts were prepared, characterized by XRD, SEM and N2 adsorption/desorption, and treated with phenol-containing wastewater. The results showed that the optimal Fe–Ce–Al/MMT catalyst with a molar ratio of (Fe + Ce)/(Fe + Ce + Al) of 5.5% has better grain development, more regular appearance, more uniform particle distribution, specific surface area of 180.9 m2/g and pore volume of 0.1858 cm3/g. The optimum technological conditions obtained by single factor test are as follows: initial pH value was 4, dosage of H2O2 was 13 mL/L, dosage of Fe2+ was 3500 mg/L, reaction temperature was 60 °C, and reaction time was 180 min. Under these conditions, the phenol removal rate was 98.21%. Based on the single factor test, the response surface test was carried out, and the results are as follows: initial pH value was 3, dosage of H2O2 was 15.64 mL/L, dosage of Fe2+ was 4884.37 mg/L, reaction temperature was 53.05 °C, and reaction time was 217.1 min. Under these conditions, the phenol removal rate was up to 98.75%. Phenol ; Catalysis ; Adsorption ; Nuclear chemistry ; Desorption ; Chemistry ; Wastewater ; Particle size ; Inorganic chemistry ; Organic chemistry ; Waste management ; Physical chemistry Catalytic Processes in Materials Science ; Adsorption and biosorption for pollutant removal ; Water Quality Monitoring and Analysis
Authors: Cynthia J. Meyer | Melissa K. McCoy | Lianbo Li | Bruce A. Posner | Kenneth D. Westover
Source: Cell Reports Physical Science (article, 2023-09-26)
Field: Chemistry — Spectroscopy

LIMS-Kinase provides sensitive and generalizable label-free in vitro measurement of kinase activity using mass spectrometry Measurements of kinase activity are important for kinase-directed drug development, analysis of inhibitor structure and function, and understanding mechanisms of drug resistance. Sensitive, accurate, and miniaturized assay methods are crucial for these investigations. Here, we describe a label-free, high-throughput mass spectrometry-based assay for studying individual kinase enzymology and drug discovery in a purified system, with a focus on validated drug targets as benchmarks. We demonstrate that this approach can be adapted to many known kinase substrates and highlight the benefits of using mass spectrometry to measure kinase activity <i>in vitro</i>, including increased sensitivity. We speculate that this approach to measuring kinase activity will be generally applicable across most of the kinome, enabling research on understudied kinases and kinase drug discovery. Kinome ; Kinase ; Drug discovery ; Computational biology ; Mass spectrometry ; In vitro ; Chemistry ; Biochemistry ; Biology ; Chromatography Mass Spectrometry Techniques and Applications ; Enzyme Structure and Function ; Protein Kinase Regulation and GTPase Signaling
Authors: Yan‐Hua Fu | Fang Wang | Zhongyuan Zhou | Liguo Yang | Guang‐Bin Shen | Xiao‐Qing Zhu
Source: Journal of Physical Organic Chemistry (article, 2023-11-20)
Field: Chemistry — Organic Chemistry

A new method for determining the intrinsic resistance energy of H‐atom transfer reaction and structure–activity relationship of H‐donating ability Abstract The intrinsic resistance energy Δ G ≠ XH/X of H‐donor XH in hydrogen atom transfer (HAT) reaction is usually used to evaluate the kinetic H‐donating ability. In this article, a new method for determining Δ G ≠ XH/X of H‐donor in HAT reaction was proposed by the definition of thermo‐kinetic parameter Δ G ≠o (XH) = 1/2[Δ G ≠ XH/X + Δ G o (XH)]. Δ G ≠o (XH) is the characteristic physical parameter of XH to describe the H‐donating ability in a chemical reaction during a certain reaction time, Δ G o (XH) is the bond dissociation free energy. The kinetic studies of HATs between 20 alcohols, ethers, alkanes and amines (XH) with cumyloxyl radical [PhC (CH 3 ) 2 O • , CumO • ] were researched, and Δ G o (XH), Δ G ≠ XH/X , and Δ G ≠o (XH) were used to investigate the H‐donating abilities of the studied substrates in thermodynamics, kinetics, and HAT reaction. The effect of structures of XH on these three parameters, the structure–activity relationship, such as the influence of electronic, steric, polar and stereoelectronic effects of substituents, heteroatoms insertion in cycloalkanes, and cis–trans configurational isomerism on the H‐donating abilities were discussed in detail. This study not only provides a new method for determining Δ G ≠ XH/X but also systematically studies the factors affecting the H‐donating ability, laying a foundation for the selection, design, and synthesis of more efficient antioxidants. Chemistry ; Heteroatom ; Steric effects ; Hydrogen atom ; Dissociation (chemistry) ; Bond-dissociation energy ; Computational chemistry ; Kinetic energy ; Stereochemistry ; Physical chemistry ; Organic chemistry Free Radicals and Antioxidants ; Photochemistry and Electron Transfer Studies ; Advanced oxidation water treatment
Authors: Shuaixin Fan | Wei-Ping Wu | Lili Fang | Jin Zhu
Source: ChemRxiv (preprint, 2023-02-14)
Field: Chemistry — Organic Chemistry

Catalytic Olefin-Imine Metathesis: Cobalt-Enabled Amidine Olefination with Enaminones Organic metathesis reactions, the transposition/redistribution of molecular fragments between two chemical entities, allow expedient assembly of diverse molecular skeletons and appendages through the merger of whole-piece building blocks. Olefin-imine variant of this chemical process, in particular, can expand the synthetic toolbox for manipulating carbon-carbon and carbon-nitrogen bonds but has thus far been achieved only on a stoichiometric metal-mediated basis. Herein we report the development of a catalytic olefin-imine metathesis reaction, featuring cobalt-catalyzed amidine olefination with enaminones. Comprehensive investigations offer evidence for a mechanistic sequence of exchange of enaminone amine with amidine imine, cobalt-catalyzed cyclization, and ring fragmentation. The reaction provides rapid access to structurally transformed, primary amine-bearing enaminones that can serve as a versatile synthon for further structural diversification. Amidine ; Imine ; Chemistry ; Catalysis ; Combinatorial chemistry ; Amine gas treating ; Salt metathesis reaction ; Olefin fiber ; Cobalt ; Alkene ; Organic chemistry ; Metathesis ; Polymerization ; Polymer Synthetic Organic Chemistry Methods ; Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Analysis
Authors: Kyounghyoun Lee | Jing Xie | Hyeonjin Park | Hyun Jung | Jae‐Min Oh
Source: Royal Society Open Science (article, 2023-10-01)
Field: Materials Science — Materials Chemistry

Controlled molecular arrangement of easily aggregated deoxycholate with layered double hydroxide Deoxycholate (DA) is a natural emulsifying agent involved in the absorption of dietary lipids. Due to the facial distribution of hydrophobic-hydrophilic region, DA easily aggregates under ambient conditions, and this property hinders the practical application of DA in clinical applications. In this study, we found that the molecular arrangement of DA molecules could be controlled by using layered double hydroxide (LDH) under a specific reaction condition. The effect of reaction methods such as co-precipitation, ion exchange and reconstruction on the molecular arrangement of DA was investigated by X-ray diffraction, Fourier-transform infrared spectroscopy, high-resolution transmission electron microscopy and differential scanning calorimetry. It was demonstrated that the self-aggregation of DA molecules could be suppressed by the oriented arrangement of DA between the gallery space of LDH. The DA moiety was well stabilized in the LDH layers due to the electrostatic interaction between DA molecules and LDH layers. The most ordered arrangement of DA molecules was observed when DA was incorporated into LDH via a reconstruction method. The DA molecules arranged in LDH via reconstruction did not show significant exothermic or endothermic behaviour up to 400°C, showing that the DA moiety lost its intermolecular attraction in between LDH layers. Moiety ; Hydroxide ; Molecule ; Chemistry ; Differential scanning calorimetry ; Transmission electron microscopy ; Infrared spectroscopy ; Fourier transform infrared spectroscopy ; Materials science ; Crystallography ; Chemical engineering ; Organic chemistry ; Nanotechnology Layered Double Hydroxides Synthesis and Applications ; Mesoporous Materials and Catalysis ; Polyoxometalates: Synthesis and Applications
Authors: Sri Silvia | Amalina Maharani
Source: Dinasti Health and Pharmacy Science (article, 2023-08-12)
Field: Materials Science — Biomaterials

The Effect of Enzyme Concentration and Hydrolysis Time on the Yield of Microcrystalline Cellulose from Rice Straw The purpose of this study was to determine the effect of enzyme concentration and hydrolysis time on the yield of microcrystalline cellulose, and to determine whether the results of microcrystalline cellulose examination met the requirements of the British Pharmacopoeia and the United States Pharmacopoeia . The pretreatment process was carried out chemically using 96% alcohol, sodium hydroxide and hydrogen peroxide. The hydrolysis process was carried out enzymatically using the cellulase enzyme produced by the fungus Trichoderma viride , with variations in enzyme concentration of 5, 10 and 15% v/v for 0.5, 1 and 1.5 hours respectively. The highest yield of microcrystalline cellulose was produced from the hydrolysis process with a cellulase enzyme concentration of 5% v/v for 1.5 hours. Based on the two-way ANOVA test, it is known that the enzyme concentration and hydrolysis time have no significant effect on the yield of microcrystalline cellulose. Examination of organoleptic, identification, pH, water solubility, drying shrinkage, and starch absence test showed that the resulting microcrystalline cellulose complied with the requirements of the British Pharmacopoeia and the United States Pharmacopoeia. Microcrystalline cellulose ; Cellulase ; Chemistry ; Cellulose ; Hydrolysis ; Enzymatic hydrolysis ; Sodium hydroxide ; Yield (engineering) ; Chromatography ; Straw ; Nuclear chemistry ; Food science ; Organic chemistry ; Materials science ; Inorganic chemistry Advanced Cellulose Research Studies ; Biofuel production and bioconversion
Authors: Natalia Śmigiel-Gac | A. Smola | Henryk Janeczek | P. Dobrzyński
Source: Polymers (article, 2023-03-16)
Field: Materials Science — Biomaterials

Biodegradable Block Poly(ester amine)s with Pendant Hydroxyl Groups for Biomedical Applications The article presents the results of the synthesis and characteristics of the amphiphilic block terpolymers, built of a hydrophilic polyesteramine block, and hydrophobic blocks made of lactidyl and glycolidyl units. These terpolymers were obtained during the copolymerization of L-lactide with glycolide carried out in the presence of previously produced macroinitiators with protected amine and hydroxyl groups. The terpolymers were prepared to produce a biodegradable and biocompatible material containing active hydroxyl and/or amino groups, with strong antibacterial properties and high surface wettability by water. The control of the reaction course, the process of deprotection of functional groups, and the properties of the obtained terpolymers were made based on <sup>1</sup>H NMR, FTIR, GPC, and DSC tests. Terpolymers differed in the content of amino and hydroxyl groups. The values of average molecular mass oscillated from about 5000 g/mol to less than 15,000 g/mol. Depending on the length of the hydrophilic block and its composition, the value of the contact angle ranged from 50° to 20°. The terpolymers containing amino groups, capable of forming strong intra- and intermolecular bonds, show a high degree of crystallinity. The endotherm responsible for the melting of L-lactidyl semicrystalline regions appeared in the range from about 90 °C to close to 170 °C, with a heat of fusion from about 15 J/mol to over 60 J/mol. Crystallinity ; Polymer chemistry ; Copolymer ; Contact angle ; Amphiphile ; Amine gas treating ; Fourier transform infrared spectroscopy ; Wetting ; Materials science ; Molar mass ; Chemistry ; Polymer ; Organic chemistry ; Chemical engineering biodegradable polymer synthesis and properties ; Antimicrobial agents and applications ; Carbon dioxide utilization in catalysis