jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mohammad Asif | Abdul Hafeez
Source: International Journal of Chemical and Biological Sciences (review, 2022-01-01)
Field: Chemistry — Organic Chemistry

A brief study of synthetic, chemical and pharmacological activities of naphthyridine derivatives: A mini review Heterocyclic compounds are of fundamental importance to biological process and are wide spread of natural products. Heterocyclic compounds are finding an increasing use as intermediates in organic synthesis. Heterocyclic compounds are organic compounds that contain a ring structure containing atom in addition to carbon, as part of the ring. Many of the heterocyclic ring systems are of fundamental importance to living systems. Naphthyridine is the name commonly given to the fused-ring system resulting from the fusion of two pyridine rings through two adjacent carbon atoms, each ring thus containing only one nitrogen atom. Many heterocyclic have important pharmaceutical properties and have a wide range of applications: they are predominant among the types of compounds used as pharmaceuticals, as agro chemicals and as veterinary products. The 1, 8-Naphthyridine derivatives are reported to possess a wide spectrum of biological activities such as antibacterial, antimalarial, anti-inflammatory, antitumor, antiviral, and other useful biological and chemical applications. Ring (chemistry) ; Chemistry ; Pyridine ; Combinatorial chemistry ; Carbon atom ; Heterocyclic compound ; Nitrogen atom ; Broad spectrum ; Organic chemistry Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Chemical synthesis and alkaloids
Authors: Laura Alonso | Michael Shevlin | Abdullah S. Alshreimi | Tyler W. Reidl | Donald J. Wink | Laura L. Anderson
Source: ChemRxiv (preprint, 2022-12-20)
Field: Chemistry — Organic Chemistry

Substituent and Solvent Effect Studies of N-Alkenylnitrone 4π-Electrocyclizations The roles of substituent and solvent effects in promoting the 4π-electrocyclization of N-alkenylnitrones to give azetidine nitrones have been investigated by experimental examination of relative rates, activation energies, and linear free energy relationships. These transformations are synthetically important because they favor formation of a strained heterocyclic ring with imbedded functionality and stereochemical information for versatile derivatization. Mechanistic investigations, including Hammett studies, solvent-dependent Eyring studies, and solvent isotope effects, provide insight into the steric and electronic factors that control these electrocyclizations and identify trends that can be used to advance this approach towards the rapid synthesis of complex azetidines. Substituent ; Steric effects ; Solvent ; Chemistry ; Solvent effects ; Computational chemistry ; Electronic effect ; Derivatization ; Ring (chemistry) ; Kinetic isotope effect ; Photochemistry ; Organic chemistry ; Physics Synthesis and Catalytic Reactions ; Chemical Synthesis and Reactions ; Oxidative Organic Chemistry Reactions
Authors: Masiyappan Karuppusamy | Shyam Vinod Kumar Panneer | Abigail Jennifer G | Elumalai Varathan | Mahesh Kumar Ravva | V. Subramanian
Source: Research Square (preprint, 2022-10-03)
Field: Chemistry — Organic Chemistry

Structure-Aromaticity-Spectroscopy Relationship in Conjugated Polymers Abstract In this study, an effort has been made to analyze the aromaticity of oligomers of benzene and thiophene, with and without linkers using Nucleus-Independent Chemical Shift (NICS) as a descriptor, and their relation with HOMO-LUMO gap, reorganization energy and excitation energy. Thus, calculations have been performed to develop structure-aromaticity-spectroscopy relationship. Although the inter-relationship between geometry and aromaticity has been extensively discussed in the literature, the present study provides pointers about relationship between aromaticity, conjugation, and spectroscopic properties. Benzene and thiophene-based oligomers have been chosen for the study comprising of vinyl and ethynyl linkers along with the α-linked benzene and thiophene oligomers as model systems. The results show that both HOMO-LUMO gaps and excitation energies exhibit linear relationship with inverse of the NICS values, indicating the possible existence of the structure-aromaticity-π-conjugation-spectroscopy relationship. Aromaticity ; Thiophene ; Benzene ; Conjugated system ; HOMO/LUMO ; Spectroscopy ; Computational chemistry ; Chemistry ; Excitation ; Chemical shift ; Photochemistry ; Chemical physics ; Materials science ; Crystallography ; Polymer ; Molecule ; Physical chemistry ; Organic chemistry ; Physics Synthesis and Properties of Aromatic Compounds ; Organic Electronics and Photovoltaics ; Fullerene Chemistry and Applications
Authors: Reham A. Mohamed‐Ezzat | Benson M. Kariuki | Aladdin M. Srour
Source: Research Square (preprint, 2022-08-10)
Field: Chemistry — Organic Chemistry

Crystal structure and anticancer screening of 2-(4-acetylphenylcarbamoyl)phenyl acetate Abstract Aspirin-based 2-(4-acetylphenylcarbamoyl)phenyl acetate ( 3 ) has been synthesized through the reaction of 2-(chlorocarbonyl)phenyl acetate and 1-(4-aminophenyl)ethanone in the presence of triethyl amine. Assessment of anti-proliferative properties of the compound on NCI 60-cell line panel revealed remarkable to moderate anti-cancer activity. Single-crystal x-ray diffraction and spectroscopic techniques were used to validate the chemical structure of the compound. Chemistry ; Cancer cell lines ; Amine gas treating ; Ethyl acetate ; Single crystal ; Crystal structure ; Medicinal chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Cancer ; Crystallography ; Cancer cell ; Medicine ; Internal medicine Synthesis and biological activity ; Inflammatory mediators and NSAID effects ; Quinazolinone synthesis and applications
Authors: Hichem Maslah
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2022-02-11)
Field: Chemistry — Organic Chemistry

Développement de prodrogues antitumorales générant des phénanthridines cytotoxiques par cyclisation bioorthogonale in cellulo L'inactivation pharmacologique des médicaments antitumoraux vis-à-vis des cellules saines est un facteur critique dans le développement de prodrogues. Généralement, les chimistes médicinaux greffent des motifs temporaires aux principes actifs antitumoraux existants afin de réduire autant que possible leur activité pharmacologique. Nous avons développé une plateforme où la structure de la prodrogue n’inclut pas le principe actif préexistant. Celle-ci est basée sur un précurseur synthétique inactif capable de générer l'agent cytotoxique par cyclisation bioorthogonale dans un environnement tumoral. En utilisant les phénanthridines comme composés modèles cytotoxiques, nous avons conçu des précurseurs biaryles à cycle ouvert qui génèrent des phénanthridines par imination bioorthogonale irréversible. Cette réaction a été déclenchée par des espèces réactives de l'oxygène, communément surproduites dans les cellules cancéreuses et ainsi capables de convertir une fonction ester de vinylboronate en une fonction cétone qui réagit avec une fonction aniline en attente. Nous avons préparé un précurseur inactif qui engendre une phénanthridine cytotoxique sur la lignée cancéreuse KB. De plus, la cinétique de cyclisation de cette prodrogue est extrêmement rapide (˂ 10 ms) dans des sphéroïdes de cellules vivante KB. Cette formation rapide permet de circonscrire l'action du médicament à la tumeur. Phenanthridine ; Prodrug ; Bioorthogonal chemistry ; Cytotoxic T cell ; Chemistry ; Combinatorial chemistry ; Biochemistry ; Stereochemistry ; In vitro ; Click chemistry Click Chemistry and Applications ; Chemical Reactions and Isotopes
Authors: Semra Bi̇lgi̇ç
Source: DergiPark (Istanbul University) (article, 2022-11-14)
Field: Materials Science — Materials Chemistry

Plant extracts as corrosion inhibitors for aluminium in alkaline and in both acidic and alkaline environments – Review II As a subject of using plant extracts as inhibitors in corrosive environments can easily be founded in many researches in recent years. In this review, studies with various plant extracts used as inhibitors on the corrosion of aluminium in alkaline and both acidic and alkaline environments are given. Corrosion ; Aluminium ; Chemistry ; Metallurgy ; Environmental chemistry ; Nuclear chemistry ; Materials science Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Concrete and Cement Materials Research
Authors: Mehmet F. Sağlam
Source: Hittite Journal of Science & Engineering (article, 2022-12-31)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization and Thermal Analysis of Novel Methylene Bridged Bis-carbazole Based Bisbenzimidazoles The synthesis of novel bis(3-carbazoly1)methane linked bis-benzimidazoles is described. Construction of symmetrical bis-benzimidazoles on the bis-carbazolylmethane scaffold was succeeded by condensation reaction of benzene-1,2-diamine derivatives with bis(9-ethyl-9H-carbazole-3-carbaldehyde). The structural analysis of the targeted compounds 4-7 were confirmed by NMR, FT-IR spectroscopy and mass spectrometry. The thermal stability of final products 4-7 was also studied by thermogravimetric analysis (TGA). Thermogravimetric analysis ; Carbazole ; Thermal stability ; Methylene ; Mass spectrometry ; Elemental analysis ; Chemistry ; Benzene ; Polymer chemistry ; Condensation ; Condensation reaction ; Diamine ; Nuclear chemistry ; Organic chemistry ; Catalysis Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Biological Evaluation
Authors: Diana Rocío Vera Alarcón
Source: Universidad Industrial de Santander (article, 2022-09-15)
Field: Chemistry — Organic Chemistry

Synthesis of 4-styryl-2-methylquinolines and exploration of their probable structural transformations in Knoevenagel-type condensation and Michael-type oxidation-condensation-cycloaddition reactions Las quinolinas son consideradas estructuras privilegiadas por su amplio espectro de actividades biológicas. Dentro de los derivados quinolinicos, las estirilquinolinas han generado un continuo interés para los químicos orgánicos sintéticos y medicinales, ya que diferentes compuestos de este tipo han sido empleados como agentes antibacterianos, antiparasitarios, antivirales y antitumorales. La reacción de Friedländer entre aminoarilaldehídos o cetonas y aldehídos o cetonas que contienen un grupo α metileno es una de las principales metodologías para obtener quinolinas polisustituidas; sin embargo, recientemente en el LSO se ha explorado el uso de 2'-aminocalconas como sustratos en la reacción de Friedländer. Por otro lado, el núcleo de cromenona también ha sido objeto de estudio debido a las manifestaciones biológicas que presentan sus derivados, convirtiéndose en un andamio destacado en el diseño de nuevos agentes farmacéuticos. En concordancia con lo previamente mencionado, en este trabajo, se hizo uso de 2'-aminocalconas como materiales de partida en la reacción clásica de Friedländer para obtener nuevas 2-metil-4-estirilquinolinas, precursores estratégicos que a través de la condensación tipo Knoevenagel con diferentes aldehídos aromáticos condujeron a 2,4-di((E)-estiril)quinolinas no reportadas. Además de eso, dichos precursores se oxidaron y se transformaron en nuevos híbridos moleculares del tipo quinolinil-cromenona a través de un proceso de "one-pot" que involucra una reacción aldólica cruzada, la condensación del aldol resultante, una cicloadición de tipo aza-Michael y una deshidrogenación oxidativa “in-situ”. Finalmente, los nuevos compuestos reportados en esta investigación serán evaluados por su actividad anticancerígena en el Instituto Nacional del Cáncer (NCI). Perspective (graphical) ; Context (archaeology) ; Condensation ; Solid-state Synthesis and Characterization of Pyrroles ; Synthesis and biological activity ; Synthesis and Reactions of Organic Compounds
Authors: Abdelhakim Kheniche | Imededdine Kadi | Abderrahim Benslama | Samiya Rizoug | Sarra Bekri | Abdenassar Harrar
Source: Indonesian Journal of Chemistry (article, 2022-09-21)
Field: Chemistry — Organic Chemistry

Effect of Bridging Atom and Hydroxyl Position on the Antioxidant Capacity of Six Phenolic Schiff Bases A series of new phenolic Schiff bases N,N-bis(2,3-dihydroxybenzyl-idene)-4,4’-diphenylmethane (3-DPM), and N,N-bis(2,5-dihydroxybenzylidene)-4,4’-diphenylmethane (5-DPM), for sulfide bridge N,N-bis(2,3-dihydroxybenzyl-idene)-4,4’-diphenyl sulfide (3-DPS), N,N-bis(2,5-dihydroxybenzylidene)-4,4’-diphenyl sulfide (5-DPS), N,N-bis(2,3-dihydroxybenzyl-idene)-4,4’-diphenyl disulfide (3-DPSS), and N,N-bis(2,5-dihydroxybenzylidene)-4,4’-diphenyl disulfide (5-DPSS) were synthesized by condensation of substituted 4,4’-diamino-bis-(4-aminophenyl) methane/sulfide with various substituted aldehydes. The synthesized molecules were characterized by physical data, elemental, IR and 1H-NMR analyses. The antioxidant ability of compounds was determined through the use in vitro assays such as DPPH• scavenging, ABTS, total antioxidant capacity (TAC), hydroxyl radical OH• scavenging, and reducing power capability. The antioxidant activity of the compounds increased slightly after changing the atom bridge and hydroxyl group position. The results showed that the compound 5-DPSS exhibited superior scavenging strength against DPPH (EC50 = 7.10 ± 0.16 μg/mL), whereas 3-DPSS showed the highest activity (EC50 = 1.36 ± 0.08 μg/mL) when inspected by ABTS in relation to butylated hydroxyanisole (BHA) (EC50 = 7.54 ± 0.67). The higher OH• activity was marked by the compound 5-DPS (EC50 = 44.9 ± 3.3 μg/mL) related to BHT at (EC50 = 98.73 ± 0.3 μg/mL). The compounds 5-DPM demonstrated remarkable activity both reducing power (EC50 = 53.2 ± 0.3 μg/mL), and TAC assay (EC50 = 620.0 ± 2.4 μg/mL). These results prove that the modification in hydroxyl group position affect the antioxidant ability of Schiff bases. Chemistry ; DPPH ; ABTS ; Antioxidant ; EC50 ; Medicinal chemistry ; Nuclear chemistry ; Sulfide ; Organic chemistry ; In vitro ; Biochemistry Free Radicals and Antioxidants ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Luna Al-Nackoud | Ramez Wannous
Source: Cellular Therapy and Transplantation (article, 2022-08-12)
Field: Chemistry — Organic Chemistry

In-vitro antiproliferative and antimigration activity against MDA-MB-231 cell line of new thiazole derivatives Подавление in vitro пролиферации и миграции клеток линии MDA-MB-231 новыми производными тиазолаIn-vitro antiproliferative and antimigration activity against MDA-MB-231 cell line of new thiazole derivatives Thiazole ; In vitro ; Chemistry ; Cell culture ; Biochemistry ; Stereochemistry ; Biology ; Genetics Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Cytokine Signaling Pathways and Interactions
Authors: Xuan Geng | Chaoyue Xie | Baozhong Zhu | Jiuyu Chen | Yunlan Sun | Minggao Xu
Source: Research Square (preprint, 2022-05-26)
Field: Materials Science — Materials Chemistry

Calcium poisoning mechanism on the selective catalytic reduction of NOx by ammonia over the γ-Fe2O3 (001) surface NOx ; Ammonia ; Calcium ; Catalysis ; Selective catalytic reduction ; Reduction (mathematics) ; Mechanism (biology) ; Chemistry ; Biochemistry ; Organic chemistry ; Mathematics Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Ming-yang Gu | Qiong Huang | Lirui Xu | Jie Zhu | Yueyin Sun | Tao Tao | Bo Yang | Mindong Chen | Hong Yang
Source: Research Square (preprint, 2022-11-08)
Field: Materials Science — Materials Chemistry

Improved activity and stability for chlorobenzene oxidation over ternary Cu-Mn-O-Ce solid solution supported on cordierite Abstract A series of CuMnO x /CeO 2 /Cordierite and CuMnCeO x /Cordierite catalysts prepared by a complex method with citric acid were investigated on the performance of chlorobenzene (CB) oxidation. The effects of the molar ratio of Mn/Cu, transition metal oxide loading, calcination temperature and time were investigated as the main investigation factor on the performance. Meanwhile, XRD, SEM, BET, H 2 -TPR, O 2 -TPD and XPS were used to characterize the physicochemical properties of the samples. The results demonstrated that CuMnO x /CeO 2 /Cordierite catalysts with step-by-step synthesis exhibited high activity ( T 90 = 350 o C) at the Cu/Mn molar ratio of 5:2, because the incorporation of CuO and MnO x formed CuMn 2 O 4 spinel oxide supported on the surface of CeO 2 . More importantly, CuMnCeO x /Cordierite catalysts prepared by one-step synthesis exhibited the highest oxidation activity ( T 90 &lt; 300 o C) attributed to the low H 2 reduction temperature and desorption energy of surface oxygen, and the formed Cu-Mn-O-Ce solid solution and CeO 2 favorable promoted the high dispersion of CuMnO x in the supported catalysts. Enhanced oxygen concentration and mobility, abundant oxygen vacancy, high surface areas, and active sites of CuMnCeO x catalysts promoted the desorption of adsorbed Cl, which is associated with superior activity, repeatability, and stability. In addition, the possible oxidation mechanism was described to demonstrate the by-products generation and oxygen transfer of CuMnCeO x catalysts. The excellent performance for CB degradation exhibited a great promising to resolve CVOCs pollution. Chlorobenzene ; Cordierite ; Ternary operation ; Solid solution ; Stability (learning theory) ; Chemistry ; Materials science ; Chemical engineering ; Metallurgy ; Catalysis ; Computer science ; Ceramic ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Nanomaterials for catalytic reactions
Authors: Shweta Shukla Manu Tripathi
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2022-12-31)
Field: Chemistry — Organic Chemistry

Recent advancement of carbazole hybrid: a privileged scaffold in new drug discovery Carbazole comprises an important class of heterocycles. Carbazole is a tricyclic molecule having a coal tar carbon backbone, and also it has the structural properties of numerous compounds used in electronics for the manufacturing of polymers or dyes and electroluminescent materials, owing to its luminous quality. It has been reported that diverse biological activities include anti-cytotoxicity, bacteria-related problems, neurological problems, etc. Some carbazole derivatives were created such carbazoles with N-substitution, benzocarbazoles, furocarbazoles, pyrrolo-carbazoles, imidazo-carbazols, etc. N-substitution derivatives have gained interest from researchers because of their active participation in neuro-related disorders and cell stimulation Drug discovery ; Carbazole ; Scaffold ; Drug ; Nanotechnology ; Computer science ; Materials science ; Chemistry ; Medicine ; Pharmacology ; Programming language Synthesis and biological activity ; Cancer therapeutics and mechanisms
Authors: Chunyu Zhao
Source: Academic Journal of Materials & Chemistry (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Hydrophobic Modification Experiment and Characterization of FDU-15 with Different Pore Diameter Three ordered mesoporous carbon materials FDU-15 with different pore diameter were used.The pore size of FDU-15 can be achieved by changing the temperature and calcination atmosphere during template removal calcination.There are more polar functional groups on the inner and outer surfaces of FDU-15 pores. As a highly hydrophilic group, hydroxyl will make FDU-15 adsorb more water molecules. In practical application, water molecules and PAHs (polycyclic aromatic hydrocarbons) will produce competitive adsorption. At the same time, PAHs are mainly non-polar compounds, so non-polar adsorbents are more conducive to the adsorption of PAHs.In conclusion, the nonpolar functional groups on the surface of FDU-15 will reduce the adsorption of PAHs, which is also caused by the poor thermal and hydrothermal stability of FDU-15 material, which limits the application of FDU-15.Therefore, hydrophobic modification of FDU-15 can reduce the number of hydroxyl functional groups on its surface, adjust the surface hydrophobicity, enhance the hydrothermal stability and improve the adsorption performance of FDU-15 for PAHs. The silylation hydrophobic modification of adsorbent is studied, and the FDU-15 with different pore diameter is hydrophobically modified. It is expected to obtain a modified FDU-15 with the best pore size by comparing its adsorption isotherm, which can be put into practical use. The hydrophobic modification in this study adopts post transplantation method, and the modified samples are characterized by FT-IR to test the modification effect. Adsorption ; Calcination ; Chemical engineering ; Mesoporous material ; Surface modification ; Thermal stability ; Silylation ; Chemical polarity ; Chemistry ; Materials science ; Molecule ; Organic chemistry Mesoporous Materials and Catalysis ; Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications
Authors: Ronaldo Giro | Hsianghan Hsu | Akihiro Kishimoto | Hama, Toshiyuki | Rodrigo Neumann Barros Ferreira | Binquan Luan | Seiji Takeda | Lisa Hamada | M. Steiner
Source: arXiv (Cornell University) (preprint, 2022-06-29)
Field: Materials Science — Materials Chemistry

AI powered, automated discovery of polymer membranes for carbon capture The generation of molecules with Artificial Intelligence (AI) is poised to revolutionize materials discovery. Potential applications range from development of potent drugs to efficient carbon capture and separation technologies. However, existing computational frameworks lack automated training data creation and physical performance validation at meso-scale where complex properties of amorphous materials emerge. The methodological gaps have so far limited AI design to small-molecule applications. Here, we report the first automated discovery of complex materials through inverse molecular design which is informed by meso-scale target features and process figures-of-merit. We have entered the new discovery regime by computationally generating and validating hundreds of polymer candidates designed for application in post-combustion carbon dioxide filtration. Specifically, we have validated each discovery step, from training dataset creation, via graph-based generative design of optimized monomer units, to molecular dynamics simulation of gas permeation through the polymer membranes. For the latter, we have devised a Representative Elementary Volume (REV) enabling permeability simulations at about 1,000x the volume of an individual, AI-generated monomer, obtaining quantitative agreement. The discovery-to-validation time per polymer candidate is on the order of 100 hours in a standard computing environment, offering a computational screening alternative prior to lab validation. Computer science ; Polymer ; Nanotechnology ; Artificial intelligence ; Materials science Machine Learning in Materials Science ; Phase Equilibria and Thermodynamics ; Carbon dioxide utilization in catalysis