jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pei‐Ye You | Yumei Wang | Xiao‐Chun Lin | Kai‐Ming Mo | Jia‐Tong Lin | Mo Xie | Rong‐Jia Wei | Guo‐Hong Ning | Dan Li
Source: Research Square (preprint, 2023-05-24)
Field: Materials Science — Materials Chemistry

Reversible Modulation of Interlayer Stacking in 2D Copper-Organic Frameworks for Tailoring Porosity and Photocatalytic Activity Abstract The properties of two-dimensional covalent organic frameworks (2D COFs) including porosity, catalytic activity as well as electronic and optical properties are greatly affected by their interlayer stacking structures. The precise control of their interlayer stacking mode, especially in a reversible fashion, is a long-standing pursuit, but still remains challenging. Herein, we prepared three 2D copper-organic frameworks, namely JNM-n (n = 7, 8, and 9). Interestingly, the reversible interlayer sliding between eclipsed AA stacking (i.e., JNM-7-AA and JNM-8-AA ) and staggered ABC stacking (i.e., JNM-7-ABC and JNM-8-ABC ) can be achieved through environmental stimulation, which endows reversible encapsulation and release of lipase. Importantly, JNM-7-AA and JNM-8-AA exhibited a broader light absorption range, higher charge-separation efficiency and higher photocatalytic activity for sensitizing O 2 to 1 O 2 and O 2 •− than their ABC stacking isostructures. Consequently, JNM-8-AA exhibited much higher photocatalytic activities for oxidative cross-coupling reaction than those for JNM-8-ABC and other reported homogeneous and heterogeneous catalysts. Stacking ; Photocatalysis ; Porosity ; Copper ; Materials science ; Modulation (music) ; Metal-organic framework ; Chemical engineering ; Nanotechnology ; Composite material ; Chemistry ; Metallurgy ; Organic chemistry ; Adsorption ; Catalysis ; Engineering ; Physics Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Lamyaa Salih Mahdi | Adnan Ibrahim Mohammed | Majed Jari Mohammed Majed Jari Mohammed
Source: Baghdad Science Journal (article, 2023-01-21)
Field: Chemistry — Organic Chemistry

Synthesis, Anticancer and Antibacterial Activity of Mannose-based bis-1,2,3-Triazole Derivatives In the current work, aromatic amines and alkyl halides have been converted to the corresponding azides 2a‒d and 4a-d by the reaction with sodium nitrite and sodium azide respectively for amines and sodium azide for halides. Then, dipropargyl ether derivative of D-mannose 8 has been synthesized from diacetone mannose that has been obtained by the treatment of D-mannose (5) with dry acetone in the presence of sulfuric acid. Then, aldol condensation has been used to prepare diol 7 from the mannose diacetonide 6. The reaction of compound 7 with propargyl bromide in alkaline media has been afforded dipropargyl derivative 8. In a parallel step, both dialkyne with aromatic and aliphatic azide have been coupled to produce 1,2,3-triazole derivatives 9a‒d in the presence of Cu(I) salts. All synthesized compounds have been characterized by 1D and 2D NMR spectra alongside with HRMS data. The antibacterial activity against both gram-positive and gram-negative has been tested. Moreover, the anticancer activity has also been evaluated against AMJ13 cell line. Chemistry ; Sodium azide ; Azide ; Mannose ; Hydrazide ; Propargyl ; Sodium nitrite ; Aldol condensation ; Alkyl ; Antibacterial activity ; Organic chemistry ; Medicinal chemistry ; Catalysis Click Chemistry and Applications ; Carbohydrate Chemistry and Synthesis ; HIV/AIDS drug development and treatment
Authors: Swati Patel | Yogesh Patel
Source: International Journal of Scientific Research in Science Engineering and Technology (article, 2023-01-10)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization and Antifungal Activity of Metal Chelates Based on 8-Hydroxyquinoline and Metronidazole In the present study, 5-chloromethyl-8-hydroxyquinoline (CMQ) hydrochloride, a versatile derivative of 8-hydroxyquinoline is reacted with a potent antibiotic drug metronidazole in order to yield a novel ligand namely 5-((2-(2-methyl-5-nitro-1H-imidazol-1-yl) ethoxy) methyl)-8-hydroxyquinoline (NIHQ). The co-ordinate metal chelates of the ligand NIHQ were prepared using divalent metal ions viz., Cu2+, Co2+, Ni2+, Mn2+, Zn2+ and Cd2+ by simple method. The ligand NIHQ and its all metal chelates were duly characterized for elemental content, spectral features, M: L (metal: ligand) ratio, and magnetic moment. The results of electronic spectral studies and magnetic properties indicated octahedral geometry for all the metal chelates. Antifungal activity of all the samples was tested against plant pathogens such as Aspergillus niger, Botrydepladia thiobromine, Nigrospora Sp., and Fusarium oxyporium. The results showed promising antifungal activity of all the metal chelates. 8-Hydroxyquinoline ; Chelation ; Ligand (biochemistry) ; Metal ; Metal ions in aqueous solution ; Chemistry ; Nuclear chemistry ; Octahedral molecular geometry ; Inorganic chemistry ; Organic chemistry Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Inorganic and Organometallic Chemistry
Authors: Jie Jin | Huijin Li | Pengquan Li | Xing Lu | Xiaoqiang Huang | Jie Zhang | Xin Zhou | Qin Wei | Chun‐Xia He | Dong Zhao | Huiling Cao | Haiqing Chu | Yi Ma
Source: Indian Journal of Pharmaceutical Sciences (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Pharmacological Advances of Coumarin and Its Derivatives Coumarin is a kind of lactone compound with skeleton of benzo-alpha-pyranones, which have favorable druggability due to its advantages of outstanding pharmacological activities, little drug-resistance, lowtoxicity, simple skeleton, easy synthesis and structural modification, and extensive sources. The review summarizes the classification, synthesis methods, pharmacological effects of coumarin and its derivatives. It focuses on their latest progresses in anti-bacteria, anti-virus, anti-inflammation and anti-rheumatism, anti-autoimmune diseases, anti-oxidation, anti-coagulation, anti-cancer and antiangiogenic effects in detail. Especially, coumarins exhibited outstanding effects on clinical difficult miscellaneous diseases with rare drugs, difficult cure and bad prognosis, such as coronavirus disease-19, rheumatoid arthritis, autoimmune neuroinflammation, systemic lupus erythematosus, idiopathic pulmonary fibrosis, etc. The review would provide new skeletons and promising lead compounds with little drug-resistance, high-efficiency and lowtoxicity for new drug development for related diseases based on coumarins. indian porn kamasutra, indian couple sex, sex video hindi xxx, xxx hindi video, Indian hidden camera shower, desi indian xxx hd Rheumatoid arthritis ; Medicine ; Coumarin ; Druggability ; Disease ; Drug ; Systemic lupus erythematosus ; Pharmacology ; Immunology ; Chemistry ; Internal medicine ; Biochemistry Synthesis and biological activity
Authors: Thanh Q. Bui | Nguyễn Thị Thanh Hải | Tran Thi Ai My | Vinh Phu Nguyen | Phan Tứ Quý | Nguyen Thanh Triet | Tran Van Chen | Duy Toàn Phạm | Van De Tran | Ton That Huu Dat | Nguyen Thi Ai Nhung
Source: Vietnam Journal of Chemistry (article, 2023-09-19)
Field: Chemistry — Organic Chemistry

Identification of potential oligo‐1,6‐glucosidase inhibitors in <i>Distichochlamys citrea</i> M.F. Newman essential oil Abstract Distichochlamys citrea M.F. Newman, a genus endemic to Vietnam, has been known by folk experiences for its biological potential, including antidiabetics. The essential oil was extracted and characterized by gas chromatography‐mass spectrometry for compositional specificity. The data was used as input for computational predictions. Gas chromatography‐mass spectrometry analysis revealed the presence of 23 natural components in the essential oil ( C1‐C23 ); major constituents: α ‐citral ( C16 ; 21.19%), cineole ( C7 ; 16.11%), β ‐citral ( C14 ; 16.03%), geranyl acetate ( C20 ; 15.97%), geraniol ( C15 ; 10.74%). Density functional theory calculation suggests C14 and C15 highly promising for intermolecular interactions by on their electronic configurations. Molecular docking simulation predicts the most effective inhibitors against PDB‐3AJ7 (oligo‐1,6‐glucosidase) into the order of ligand‐protein complexes: C15‐3AJ7 (DS ‐11.9 kcal.mol ‐1 ) ≈ C14‐3AJ7 (DS ‐11.8 kcal.mol ‐1 ) &gt; C12‐3AJ7 (DS ‐11.5 kcal.mol ‐1 ) &gt; C11‐3AJ7 (DS ‐11.2 kcal.mol ‐1 ) &gt; C9‐3AJ7 (DS ‐11.0 kcal.mol ‐1 ). All the components are expected to be biocompatible (by QSARIS physical properties) and safe for medicinal use (by ADMET pharmacokinetics and pharmacology). Altogether, the results encourage further consideration of D. citrea M.F. Newman essential oil for further wet antidiabetic tests, especially the specification on C14 (aka. β ‐Citral) and C15 (aka. Geraniol). Essential oil ; Identification (biology) ; Traditional medicine ; Medicine ; Chemistry ; Chromatography ; Biology ; Botany Chemical synthesis and alkaloids ; Phytochemistry and Bioactivity Studies ; Allelopathy and phytotoxic interactions
Authors: B Nija
Source: Iraqi Journal of Pharmaceutical Sciences ( P-ISSN 1683 - 3597 E-ISSN 2521 - 3512) (article, 2023-12-30)
Field: Chemistry — Organic Chemistry

Prodrug Approach: NSAID Conjugates of Platinum Compounds as Anti-Cancer Agents Prodrug based synthetic approach is a very promising area of research to enhance the pharmaco–kinetic and pharmaco-dynamic properties of the drugs with the remarkable reduction of the side effects. Prodrug can be used for drugs which are having poor solubility, poor transport properties, production of chronic side effects thus this approach provides a powerful tool for novel drug conjugate with improved therapeutic value. Platinum based anti-neoplastic agents are widely used in chemotherapeutic regimen but the side effects like hepatotoxicity, ototoxicity, cardiotoxicity, nausea and vomiting, diarrhea, mucositis, stomatitis, pain, alopecia, anorexia, cachexia, cytopenias and asthenia were reported. So the development of prodrugs by using platinum compounds and Non-steroidal anti-inflammatory drugs showed better therapeutic value with the reduction of side effects. Non-steroidal anti-inflammatory drugs are broad class of drugs showed Analgesic, Anti–inflammatory and Anti-pyretic activities based on the mechanism of cyclooxygenase (cox-1 and cox-2) enzyme inhibition and formation of prostaglandins. Also Non-steroidal anti-inflammatory drugs have different targets to elicit various pharmacological actions and are beneficial for many other diseases. The different targets are nuclear factor kappa B(NF-Κb), Peroxisome proliferator-activated receptors(PPAR), Mammalian target of rapamycin(mTOR), Autophagy, Cytochrome c, NSAID activated gene (NAG-1), Angiogenesis, Resolvins, Protectins, Maresins. This review focused on the development of platinum prodrugs by conjugating with different NSAIDs and the therapeutic applications of the developed novel molecules including dual action and triple action prodrugs. This review discussed the different aspects of prodrug based approach, Detail mechanism and other molecular targets of NSAIDs and the development of the platinum compounds –NSAID prodrugs. Prodrug ; Pharmacology ; Medicine ; Mucositis ; Drug ; Mechanism of action ; Chemistry ; Chemotherapy ; Internal medicine ; Biochemistry Synthesis and biological activity ; Inflammatory mediators and NSAID effects ; Carbon dioxide utilization in catalysis
Authors: Mona E. Arnold | L. J. N. Ross | Francisca de Almeida Neno Bartley | Julia Zolg | Ludwig Kiebler | Christoph Bannwarth | Alexander Kühne
Source: ChemRxiv (preprint, 2023-06-29)
Field: Chemistry — Organic Chemistry

On the Effect of Donor Strength on the Photoluminescence Performance in Mono-substituted N-Donor Triarylmethyl Radicals The functionalization with donor moieties can significantly increase the photoluminescence quantum yield \phi of light-emitting triarylmethyl radicals. As luminophores in light emitting diodes, such open-shell radicals can overcome the problem of spin-statistics inherent to conventional closed-shell emitters. However, so far the donor-functionalization of triarylmethyl radicals has been limited by the capricious reactivity of the triarylmethyl radical, constraining optimization of performance to empirical trial and error approaches. Here, we make use of the reliable reactivity of N-heterocyclic donors in radical mediated aromatic substitution, allowing us to systematically investigate the effect of donor strengths on the emission characteristics of triarylmethyl radicals. As a single descriptor proxy to the donor strength, we employ the ionization energy IE determined by density functional theory (DFT) calculations. A systematic bathochromic shift of the emission wavelength \lambda_max is observed for increasing donor strength, while maximum \phi values are obtained for medium-strength donors. We rationalize these effects using Marcus theory for intramolecular charge transfer, allowing us to derive design strategies and understand the effect of the donor strength on both \lambda_max and \phi. Radical ; Chemistry ; Reactivity (psychology) ; Intramolecular force ; Density functional theory ; Photochemistry ; Quantum yield ; Photoluminescence ; Computational chemistry ; Stereochemistry ; Fluorescence ; Materials science ; Physics ; Organic chemistry ; Optoelectronics Synthesis and Properties of Aromatic Compounds ; Organic Light-Emitting Diodes Research ; Luminescence and Fluorescent Materials
Authors: Mervat Mohammed Abdelkhalik | Abdulaziz Alnajjar | Solwan Maher Ibrahim | Mohammed Abdelmonem Raslan | Kamal Usef Sadek
Source: Preprints.org (preprint, 2023-12-28)
Field: Chemistry — Organic Chemistry

A Simple and Efficient Multicomponent Synthesis of Novel Pyrazole, N-aminopyridine and Pyrazolo[3,4-b]Pyridine Derivatives in Water The three-component reaction of enaminones, benzaldehyde and hydrazine-HCl or four-component reaction of enaminones, benzaldehyde, hydrazine–HCl and ethyl cyanoacetate in water in the presence of catalytic amount of ammonium acetate has been devised as a straightforward , sustainable approach for the synthesis of 1-H-pyrazole, N-aminopyridine and pyrazol[3,4-b]pyridine derivatives . The key benefits of this approach is simple experimental procedure associated with cost effective and environmentally friendly techniques. Benzaldehyde ; Pyrazole ; Ammonium acetate ; Chemistry ; Hydrazine (antidepressant) ; 2-Aminopyridine ; Pyridine ; Organic chemistry ; Environmentally friendly ; Catalysis ; Combinatorial chemistry ; Chromatography ; High-performance liquid chromatography Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Anthony J. Campanella | Ökten Üngör | Joseph M. Zadrozny
Source: Comments on Inorganic Chemistry (article, 2023-02-13)
Field: Chemistry — Physical and Theoretical Chemistry

Quantum Mimicry With Inorganic Chemistry Quantum objects, such as atoms, spins, and subatomic particles, have important properties due to their unique physical properties that could be useful for many different applications, ranging from quantum information processing to magnetic resonance imaging. Molecular species also exhibit quantum properties, and these properties are fundamentally tunable by synthetic design, unlike ions isolated in a quadrupolar trap, for example. In this comment, we collect multiple, distinct, scientific efforts into an emergent field that is devoted to designing molecules that mimic the quantum properties of objects like trapped atoms or defects in solids. Mimicry is endemic in inorganic chemistry and featured heavily in the research interests of groups across the world. We describe a new field of using inorganic chemistry to design molecules that mimic the quantum properties (e.g. the lifetime of spin superpositions, or the resonant frequencies thereof) of other quantum objects, "quantum mimicry." In this comment, we describe the philosophical design strategies and recent exciting results from application of these strategies. Mimicry ; Quantum ; Subatomic particle ; Chemical physics ; Quantum chemistry ; Spins ; Physics ; Molecule ; Chemistry ; Nanotechnology ; Quantum mechanics ; Materials science ; Condensed matter physics ; Supramolecular chemistry ; Biology ; Elementary particle History and advancements in chemistry ; Molecular spectroscopy and chirality ; Mass Spectrometry Techniques and Applications
Authors: Ádám Prekob | Máté Péter Szegedi | Gábor Muránszky | Ferenc Kristály | Miklós Nagy | Gyula Halasi | Ákos Szamosvölgyi | Béla Fiser | Béla Viskolcz | László Vanyorek
Source: International Journal of Molecular Sciences (article, 2023-12-16)
Field: Chemistry — Organic Chemistry

Development of Magnetizable, Nickel–Ferrite-Decorated Carbon Nanocomposites as Hydrogenation Catalyst for Aniline Synthesis Catalysts with magnetic properties can be easily recovered from the reaction medium without loss by using a magnetic field, which highly improves their applicability. To design such systems, we have successfully combined the magnetic properties of nickel ferrite nanoparticles with the positive properties of carbon-based catalyst supports. Amine-functionalized NiFe<sub>2</sub>O<sub>4</sub> nanoparticles were deposited on the surfaces of nitrogen-doped bamboo-like carbon nanotubes (N-BCNT) and carbon nanolayers (CNL) by using a coprecipitation process. The magnetizable catalyst supports were decorated by Pd nanoparticles, and their catalytic activity was tested through the hydrogenation of nitrobenzene (NB). By using the prepared catalysts, high nitrobenzene conversion (100% for 120 min at 333 K) and a high aniline yield (99%) were achieved. The Pd/NiFe<sub>2</sub>O<sub>4</sub>-CNL catalyst was remarkable in terms of stability during the reuse tests due to the strong interaction formed between the catalytically active metal and its support (the activity was retained during four cycles of 120 min at 333 K). Furthermore, despite the long-lasting mechanical stress, no significant palladium loss (only 0.08 wt%) was detected. Catalysis ; Nitrobenzene ; Coprecipitation ; Materials science ; Aniline ; Chemical engineering ; Nickel ; Nanocomposite ; Nanoparticle ; Ferrite (magnet) ; Non-blocking I/O ; Carbon fibers ; Carbon nanotube ; Inorganic chemistry ; Nanotechnology ; Chemistry ; Composite number ; Organic chemistry ; Metallurgy ; Composite material Nanomaterials for catalytic reactions ; Advancements in Battery Materials ; Ammonia Synthesis and Nitrogen Reduction
Authors: Zexiong Yang | Haiyan Mai | Delin Wang | Teng He | Fang Chen | Chufen Yang
Source: ACS Omega (article, 2023-01-26)
Field: Materials Science — Biomaterials

Systematic Design and Study of Star-like Polymeric Prodrug Unimolecular Micelles β-CD-P[CL-<i>co</i>-(ACL-<i>g</i>-DOX)-SS-MPEG]<sub>21</sub> by DPD Simulations Unimolecular micelles composed of a single polymeric molecule have recently attracted significant attention in anti-cancer drug delivery due to their high thermodynamic stability and small particle sizes. Applying the prodrug strategy to unimolecular micelles may provide superior nano-drug carriers with simultaneous high stability, low drug leakage, and well-drug loading capacity. However, the formation mechanism of the unimolecular prodrug micelles, the superiority of the prodrug strategy, as well as the prodrug controlled release mechanism were scantily understood at the mesoscopic scale. In this work, dissipative particle dynamics mesoscopic simulations were employed to investigate the self-assembly behavior, formation conditions, drug distribution regularities, and the prodrug release process of the star-like polymeric prodrug unimolecular micelles formed by β-CD-P[CL-<i>co</i>-(ACL-<i>g</i>-DOX)-SS-MPEG]<sub>21</sub>. A special bond-breaking script was used to accomplish the bond-breaking simulation of the grafted DOX bonds and the disulfide bonds. Results showed that to form well monodispersed and superior DOX-loaded unimolecular micelles, the polymer concentration should be well controlled at low volume fractions (≤10.59%), and the detailed molecular structure of the polymer was suggested as β-cyclodextrin-P[caprolactone-<i>co</i>-(amino caprolactone-<i>g</i>-doxorubicin)-disulfide-methyl polyethylene glycol]<sub>21</sub>) (β-CD-P[CL<sub>30</sub>-<i>co</i>-(ACL-<i>g</i>-DOX)<sub>8</sub>-SS-MPEG<sub>49</sub>]<sub>21</sub>). By comparison with the DOX physically loaded micelles, it was found that the prodrug unimolecular micelles with DOX grafted on the polymer displayed no drug leakage and superior drug loading capacity. Simulations on the prodrug release process showed that the prodrug unimolecular micelles assembled by β-CD-P[CL<sub>30</sub>-<i>co</i>-(ACL-<i>g</i>-DOX)<sub>8</sub>-SS-MPEG<sub>49</sub>]<sub>21</sub> would provide good dual pH/reduction-responsive DOX release performance. Micelle ; Prodrug ; Chemistry ; Dissipative particle dynamics ; Combinatorial chemistry ; Polymer ; Organic chemistry ; Aqueous solution Nanoparticle-Based Drug Delivery ; Advanced Polymer Synthesis and Characterization ; Block Copolymer Self-Assembly
Authors: Hongyu Lin | Chaoyi Yao | Jialu Li | H. Q. Nimal Gunaratne | Warispreet Singh | Meilan Huang | Eric V. Anslyn | A. Prasanna de Silva
Source: JACS Au (article, 2023-07-28)
Field: Chemistry — Spectroscopy

Remarkably Selective Binding, Behavior Modification, and Switchable Release of (Bipyridine)<sub>3</sub>Ru(II) vis-à-vis (Phenanthroline)<sub>3</sub>Ru(II) by Trimeric Cyclophanes in Water A recurring dream of molecular recognition is to create receptors that distinguish between closely related targets with sufficient accuracy, especially in water. The more useful the targets, the more valuable the dream becomes. We now present multianionic trimeric cyclophane receptors with a remarkable ability to bind the iconic (bipyridine)<sub>3</sub>Ru(II) (with its huge range of applications) while rejecting the nearly equally iconic (phenanthroline)<sub>3</sub>Ru(II). These receptors not only selectively capture (bipyridine)<sub>3</sub>Ru(II) but also can be redox-switched to release the guest. 1D- and 2D(ROESY)-NMR spectroscopy, luminescence spectroscopy, and molecular modeling enabled this discovery. This outcome allows the control of these applications, e.g., as a photocatalyst or as a luminescent sensor, by selectively hiding or exposing (bipyridine)<sub>3</sub>Ru(II). Overall, a 3D nanometric object is selected, picked-up, and dropped-off by a discrete molecular host. The multianionic receptors protect excited states of these metal complexes from phenolate quenchers so that the initial step in photocatalytic phenolate oxidation is retarded by nearly 2 orders of magnitude. This work opens the way for (bipyridine)<sub>3</sub>Ru(II) to be manipulated in the presence of other functional nano-objects so that many of its applications can be commanded and controlled. We have a cyclophane-based toolkit that can emulate some aspects of proteins that selectively participate in cell signaling and metabolic pathways by changing shape upon environmental commands being received at a location remote from the active site. Bipyridine ; Phenanthroline ; Chemistry ; Luminescence ; Cyclophane ; Redox ; Molecular recognition ; Combinatorial chemistry ; Molecule ; Photochemistry ; Stereochemistry ; Crystallography ; Materials science ; Crystal structure ; Organic chemistry ; Optoelectronics Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials