A facile and efficient synthesis of polysubstituted pyridin-2(1H)-ones has been developed via a formal [4+2] annulation of readily available α-functionalized β-aminoacrylamides and malononitrile in the presence of potassium carbonate (K2CO3) in dimethylsulfoxide (DMSO).
Poly(4-vinylbenzyl-graft-ethylene glycol methyl ether) (poly(VB-g-mPEG)) amphiphilic graft copolymer was obtained using ‘click’ chemistry of polyethylene glycol methyl ether propargyl (mPEG-propargyl) and terminal azido poly(4-vinylbenzyl chloride) (PVB-N3). Using 2,2′-azobis(2-methylpropionitrile) and 4-vinylbenzyl chloride, poly(4-vinylbenzyl chloride) (PVBC) was created by free-radical polymerization (FRP). PVB-N3 was obtained using PVBC and sodium azide. Propargyl chloride and polyethylene glycol methyl ether were reacted to form mPEG-propargyl. The ‘click’ chemical method created poly(VB-g-mPEG) amphiphilic graft copolymer by reacting PVB-N3 with mPEG-propargyl. 1H-NMR, DSC, FTIR and GPC characterized the products. The spectroscopic and thermal studies monitored that poly(VB-g-mPEG) was built via combining FRP and ‘click’ chemistry.
The synthesis of poly(4-vinylbenzyl-graft-ethylene glycol methyl ether) amphiphilic graft copolymer was demonstrated in this study by using “click” chemistry and free radical polymerization. The synthesized products were characterized by using 1H-NMR, DSC, FT-IR, and GPC instruments. Here, we aimed to report on synthesizing the amphiphilic graft copolymer using “click” chemistry and free radical polymerization methods.
This study describes the synthesis and comprehensive characterization of solid solutions in the n (=) 3 and 4 members of the Dion–Jacobson (DJ) family of layered perovskites, (text{A}^prime{text{Ca}}_{2-x})CdxNb3O10 and A′Ca2-xCdxNaNb4O13 (A′ (=) Rb, Cs) (0 ≤ x ≤ 2). In the n (=) 3 series, both Rb and Cs oxides exhibit a transition from centrosymmetric (CS) towards non-centrosymmetric (NCS) polar structures (S.G. Ima2, aO ~ 29.7 Å, bO ~ 5.39 Å, cO ~ 5.43 Å) from x (=) 1 resembling x (=) 2 phases, A′Cd2Nb3O10 (A′ (=) Rb, Cs). In the n (=) 4 series, the transitions to acentric polar oxides occur for the Rb analogs (x ≥ 1.75). The polar RbCd2NaNb4O13 (n (=) 4) was confirmed through positive second harmonic generation and Le Bail refinements of the PXRD data. Structures of the Cs analogs and the rest of solid solution members including that for Rb adopt a CS tetragonal symmetry (S.G. P4/mmm, aT ~ 3.9 Å; cT ~ 18.9 Å), as demonstrated by the Rietveld refinements. Raman spectroscopy corroborates the local distortions of NbO6 units. Estimation of the optical band gaps and valence and conduction bands energy levels illustrate their utilization for potential photocatalytic applications.
The colour wheel reveals the transition from centrosymmetric (CS) to non-centrosymmetric (NCS) structures based on the Cd content in the Dion-Jacobson (n (=) 3, 4) layered perovskite oxides, (text{A}^prime{text{Ca}}_{2-x})CdxNan-3NbnO3n+1 (A′ (=) Rb, Cs; 0 ≤ x ≤ 2.0), forming a significant group of potential functional materials.
Graphene is not an ideal candidate for thermoelectric applications due to its inherent high electrical and thermal conductivity. Graphynes are another class of carbon-based materials that exhibit a unique combination of sp2 and sp hybridization in the carbon network. Certain graphynes are promising candidates for thermoelectric applications owing to their semiconducting nature and the presence of acetylenic linkers, i.e. γ-graphyne. In this work, we designed novel forms of biphenylene-based graphynes (BPNYnes) for potential use in thermoelectric applications. Density functional theory (DFT) has been employed to examine the electronic, structural and mechanical properties of various BPNYne nanosheets. The incorporation of the acetylenic π-conjugations altered the metallic nature of the pristine biphenylene monolayer. Boltzmann transport theory-based calculations reveal that the induced band gap in the carbon nanosheets significantly enhances the thermoelectric performance. Notably, 6,8,16-BPNYne nanosheet exhibits promising thermoelectric efficiency, with a figure of merit (ZT) significantly surpassing that of conventional carbon materials such as graphene and graphynes. This study suggests that these novel carbon allotropes could be viable candidates for future thermoelectric devices, offering a combination of high electrical conductivity and optimized Seebeck coefficients.
The BPNYne nanosheets resemble graphyne-like carbon networks with excellent dynamic and thermal stability. Notably, 6,8,16-BPNYne nanosheet shows promising thermoelectric efficiency, making it a potential candidate for thermoelectric applications.
The design of enantioselective axially chiral compounds is of great importance in modern synthetic chemistry, biochemistry, and material science due to their potential applications in the pharmaceutical and chemical industries. Traditional approaches to predicting enantioselectivity involve repetitive trial-and-error routines driven by chemical intuition. However, the fast-paced advancements in machine learning offer an alternate way to predict selectivity by leveraging data from laboratory experiments and computational analyses. In our study, we explore various machine learning (ML) techniques to predict the enantioselectivity of reactions using metal-free chiral phosphoric acid (CPA) catalysts in the synthesis of the naphthyl-indole scaffolds. We developed regression-based ML models using molecular descriptors of the reactants, catalysts and key intermediate complexes involved. Despite the limited dataset size, the random forest regression model performed remarkably well, achieving an R2 score of 0.88 and RMSE of 0.32 on the test set. This demonstrates the effectiveness of integrating computational and machine learning methodologies in predicting enantioselectivity, marking a significant step forward in the pursuit of efficient, selective, and sustainable asymmetric catalysis.
A spectrophotometric approach that is straightforward, efficient, highly sensitive, and precise has been devised for quantifying biotin (BTN) in both its pure state and pharmaceutical samples. Therapeutic assessment and patient bioavailability require biotin analysis in biological and pharmacological samples. Some drug detection methods require sophisticated equipment that many quality control laboratories and universities in developing nations lack. The methodology relies on the inhibitory approach of BTN on the Pd(II) promoted ligand substitution (LS) reaction involving 2,2′ bipyridine (BiPy) and hexacyanoferrate(II). The process entails replacing cyanide in [Fe(CN)6]4– with BiPy in ammonium dodecyl sulfate (ADS) micellar medium, triggering the development of a complex [Fe(CN)4 BiPy]2-. The complex demonstrates a significant level of absorption at a specific wavelength of 440 nm. The established limit of detection for BTN is 0.089 μg mL−1. Experiments on recovery were conducted to confirm the precision and accuracy of BTN quantification. The suggested approach has been effectively utilized for the examination of BTN in pristine samples and various medications, demonstrating remarkable levels of precision and accuracy. The outcomes showed good agreement when compared to the findings of the official analytical method. The excipients typically employed in medicines do not exhibit any interference with the suggested methodology. This methodology effectively determines trace levels of various drugs and biological molecules that can significantly hinder the catalytic efficiency of Pd(II).
The present study mainly focused on synthesizing novel 2-thioxo-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide derivatives using multicomponent reaction. Further, the potential of the synthesized compounds against Plasmodium falciparum dihydrofolate reductase (Pf-DHFR) inhibitors was evaluated by in vitro antimalarial activity, and the results of the study showed moderate to good antimalarial profile of synthesized entities. In-silico research of all the synthesized compounds was conducted using Schrödinger LLC-2020-3 software to explain the binding mode and interactions between molecules and the Pf-DHFR enzyme. To study the drug likeliness of molecules, 3D QSAR and pharmacokinetic studies have been carried out, and the results obtained showed good pharmacokinetics profile of two compounds, namely AMPS-26 and AMPS-28, having good IC50 values concerning standard drugs. Further, the in vitro enzyme inhibition assay results suggested that the synthesized compound interacts nicely with the enzyme and might be used as a potent antimalarial agent.
The current study presents a synthesis of the novel 2-thioxo-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide derivatives using multicomponent reaction. A series of 30 compounds is synthesized. Amongst them, AMPS-28 (IC50 value 0.028 µg/mL) is found to be the most potent against Pf-DHFR enzyme, which is based on its molecular docking studies and IC50 values, comparable to pyrimethamine having IC50 value 0.035 µg/mL.
Circumventing the limitations of lattice-mismatch factors in usual heterostructured thin films of metal-organic frameworks (MOFs), recent studies have achieved exotic electronic heterostructures for possible next-generation thin film device applications. This study reports a robust strategy to significantly enhance the conductivity in thin films of 4,4′-azobenzene dicarboxylate (ADA) linker-based 1D Cu-MOF while also creating an electronic heterostructure system in the process and explores how photoexcitation might perturb its electrical transport behaviour.
Fabrication of highly-uniform and crystalline thin films of 4,4′-azobenzene dicarboxylate (ADA) linker-based Cu-MOF, referred to as Cu-ADA thin films, through a layer-by-layer (LbL) method is reported. Molecular doping of TCNQ (tetracyanoquinodimethane) in Cu-ADA thin films led to the formation of an electronic heterostructure exhibiting rectification of current and enhancement of electrical conductance in the cross-plane and in-plane configurations, respectively.
A novel series of quinoline derivatives were designed and synthesized for anticancer activity targeting epidermal growth factor receptor (EGFR) tyrosine kinase. The structures of all synthesized derivatives were confirmed by 1H-NMR, 13C-NMR, FTIR and mass spectrometry. Most of the compounds showed good activity against MCF-7 and HeLa cancer cell lines. Compound 4a showed good antiproliferative activity against MCF-7 (IC50 (=) 36.07 μM) and HeLa (IC50 (=) 17.06 μM) cancer cell lines. Moreover, molecular docking and Prime/MM-GBSA results showed that compound 4a formed hydrogen bonds with Met 769 and Asp 831 residues of EGFR tyrosine kinase (PDB ID: 1M17).
This article explores the green synthesis methodology for a novel class of electron-rich 6-amino-5-cyano [2,2′/2,3′/2,4′-bipyridin]-4-yl-triphenylamine compounds. Employing microwave-assisted techniques and environmentally benign solvents, we have significantly reduced the environmental footprint of the synthetic process. The synthesized compounds exhibit promising optical and electrochemical properties, making them potential candidates as sensitizers for dye-sensitized solar cells (DSSCs). The density functional theory (DFT) calculations and EQE measurements corroborate the experimental findings, suggesting the potential of these compounds for DSSC application by anchoring on one-dimensional CdS nanowires. This study underscores the importance of green chemistry principles in developing sustainable and environmentally friendly materials for energy applications.
This work enhances the use of microwaves in green chemistry to synthesize novel substances while reducing the use of dangerous solvents and energy consumption. These compounds exhibit promising qualities as dye-sensitized solar cell (DSSC) sensitizers due to their remarkable optical and electrochemical characteristics. The outcomes support DFT and EQE studies.
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