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The impact of successive replacement of K+ by Na+ on the megahertz–gigahertz polarization response of 0.25[fKSCN + (1 − f)NaSCN] + 0.75CH3CONH2 deep eutectic solvents (DESs) was explored via temperature-dependent (303 ≤ T/K ≤ 343) dielectric relaxation (DR) measurements and computer simulations. Both the DR measurements (0.2 ≤ ν/GHz ≤ 50) and the simulations revealed multi-Debye relaxations accompanied by a decrease in the solution static dielectric constant (ɛs) upon the replacement of K+ by Na+. Accurate measurements of the DR response of DESs below 100 MHz were limited by the well-known one-over-frequency divergence for conducting solutions. This problem was tackled in simulations by removing the zero frequency contributions arising from the ion current to the total simulated DR response. The temperature-dependent measurements revealed a much stronger viscosity decoupling of DR times for Na+-containing DES than for the corresponding K+ system. The differential scanning calorimetry measurements indicated a higher glass transition temperature for Na+-DES (∼220 K) than K+-DES (∼200 K), implying more fragility and cooperativity for the former (Na+-DES) than the latter. The computer simulations revealed a gradual decrease in the average number of H bonds (⟨nHB⟩) per acetamide molecule and increased frustrations in the average orientational order upon the replacement of K+ by Na+. Both the measured and simulated ɛs values were found to decrease linearly with ⟨nHB⟩. Decompositions of the simulated DR spectra revealed that the cation-dependent cross interaction (dipole-ion) term contributes negligibly to ɛs and appears in the terahertz regime. Finally, the simulated collective single-particle reorientational relaxations and the structural H-bond fluctuation dynamics revealed the microscopic origin of the cation identity dependence shown by the measured DR relaxation times. [ABSTRACT FROM AUTHOR]

Offering ultrahigh energy density and exceptional safety, all‐solid‐state lithium–sulfur batteries (ASSLSBs) can be one of the most promising energy storage systems if their inherent challenges, including slow Li+ mass transport and insufficient sulfur utilization efficiency, are completely tackled. In this work, an amide‐based electrolyte additive with a high Gutmann donor number is used to construct a deep eutectic system, a “one‐stone‐two‐birds” solution to address these issues. In particular, an acetamide is used to interact with the insulative Li2S via a strong S─H bond and Li─O bond to boost the electrochemical reaction kinetics of lithium‐sulfur (Li─S) chemistry and sulfur utilization and simultaneously form a deep eutectic LiTFSI‐acetamide system to enhance ionic conductivity of solid polymer electrolytes (SPEs). Such a seamless integration of this system into the solid‐state LSBs helps deliver a high initial discharge specific capacity of 1012 mAh g−1 at 0.05 C and attain a stable cyclability for 1300 cycles at 0.1 C. This remarkable achievement in high performance and stability can effectively facilitate the commercialization of ASSLSBs. [ABSTRACT FROM AUTHOR]

Streamline synthesis of cyclic alcohols has been an enduring goal in synthetic chemistry. In this regard, a series of aminoquinoline‐based pincer ligands (L1(H)=2‐(dimethylamino)‐N‐(quinolin‐8‐yl)acetamide, L2(H)=2‐(diethylamino)‐N‐(quinoline‐8‐yl)acetamide, L3(H)=2‐(dipropylamino)‐N‐(quinoline‐8‐yl)acetamide and L4(H)=2‐(dibutylamino)‐N‐(quinolin‐8‐yl)acetamide)) and corresponding nickel(II) complexes of the type [Ni(L)Cl] (1–4) were synthesized and characterized using modern analytical techniques. Further, the catalytic activity of 1–4 was investigated for the oxidation of cyclohexane in the presence of different oxidants. All the catalysts showed substantial activity in the presence of m‐CPBA as the oxidant in DCM‐CH3CN (v/v, 3 : 1) solvent mixture at 60 ° C to yield cyclohexanol as the major product and cyclohexanone and caprolactone as the minor products. Under the optimised reaction conditions, catalytic activity was in the order 1 (936)>2 (892)>3 (835)>4 (785), which can be rationalized by the steric‐electronic properties of the respective ligands. Notably, with catalyst 1, we could achieve the highest TON (936) reported so far for cyclohexane oxidation using nickel(II) complexes having square planar geometry. The best catalyst, 1 was further used for the oxidation of other cycloalkanes and showed appreciable activity. The formation of chlorinated products in the reaction and product distribution pattern revealed that the oxidation is mediated majorly by 3‐chlorobenzoyloxy radical. [ABSTRACT FROM AUTHOR]

Deep eutectic solvents (DESs) are gaining rapid prominence in numerous biocatalysis processes due to their green characteristics, biodegradability, low cost, and simple preparation compared to harsh organic solvents and toxic ionic liquids. However, natural enzymes tend to show activity reduction, even inactivation in the presence of many DESs. Here, we present the first rational design approach to achieve enzymes resistant to both DESs and high temperatures. Using the interaction pattern between DESs and BSLA (Bacillus subtilis lipase A, our model enzyme) derived from all-atom molecular dynamics (MD) simulations, we formulated a solvation-guided engineering strategy. This was established after assessing 33 structural, solvation, and energy observables. We rationally designed and experimentally tested 36 single substitutions, of which 28 (a 77.78% success rate) exhibited improvements in at least two DES cosolvents: choline chloride (ChCl) : acetamide, tetrabutylphosphonium bromide (TBPB) : ethylene glycol (EG), and ChCl : EG. Additionally, through stepwise recombination, we identified two robust BSLA variants, D64H/R107L/E171Y and D64H/R142L, showing stability improvements of up to 4.4-fold and 3.2-fold in three DESs and at 50 °C, respectively. Further MD studies demonstrated that (i) the restricted overall structure but fine-tuned local flexibility and (ii) increased water but decreased DES molecules at substituted sites are two main factors contributing to the enhanced multiple DES resistance. Overall, solvation-guided engineering offers an efficient and rational approach for designing lipases tolerant to DES cosolvents and elevated temperatures, with a considerable potential for adaptation to other enzymes. [ABSTRACT FROM AUTHOR]

Electrodeposited iron films demonstrate commendable attributes such as a high magnetic flux density and enhanced stability. Nevertheless, the occurrence of the hydrogen evolution side reaction during the electrodeposition of iron films significantly increases the internal stress within the films and simultaneously reduces the electrodepositing current efficiency. This study aims to mitigate the hydrogen evolution during electrodeposition of iron by using acetamide (C2H5NO) as additive. Electrochemical measurements conducted in this study reveal that the presence of C2H5NO molecules in the solution effectively hinders the electrochemical reduction of H+ ions, leading to an improvement in the current efficiency for iron electrodeposition, rising from 79 to 87%. Furthermore, analyses using X-ray Diffraction (XRD) and Scanning Electron Microscopy (SEM) clearly demonstrate that the addition of C2H5NO to the electrolyte solution significantly reduces the internal stress of the electrodeposited iron film from 442 to 74 MPa. This reduction, in turn, cause preference a smoother surface, eliminating the occurrence of cracks. Additional insights from Density Functional Theory (DFT) calculations reveal that C2H5NO molecules within the solution modify the electrode/solution interface by forming a robust and densely adsorptive layer, primarily composed of C2H5NO molecules, on the surface of the iron cathode. Moreover, it is noteworthy that C2H5NO molecules exhibit a preference for binding with H+ ions over H2O molecules, thus effectively obstructing the diffusion of H+ ions to the electrode surface within the solution. [ABSTRACT FROM AUTHOR]

The present work details the synthesis of several intriguing nitrogenous heterocycles utilizing a cyano-N-aryl-acetamide-reagent, notably chlorinated thiazolidine, thiophene and 2-iminochromene derivatives. Thus, the precursor 2-cyano-N-(2,4-dichlorophenyl) acetamide 1 underwent the reaction with phenyl isothiocyanate in DMF/KOH to afford the intermediate salt 3, which reacted in situ with several α-halogenated reagents 4a-c like ethylchloroacetate,α-bromoethylpropionate and α-bromo ethyl butaneoate and afforded the corresponding 4-thiazolidinnone derivatives (6a–c, yield%; 67–85), thiophene derivatives (11;yield 80%) and (15, yield 77%) obtained from the reaction of 3 with α- chloroacetyl acetone 9 and ethyl 2-chloro-3-oxobutanoate 12.Novel series of different 4-thiazolidinones(16a–e; yield%; 65–84) were obtained via condensation of 6a with different aldehydes. Finally, the reaction of compound 1 with different bifunctional reagents, such as salicylaldehyde derivatives and 2-hydroxynaphthaldehyde, in ethanol furnished the iminochromenes (17a,b; yield %77,80) and (18; yield 85%). In addition, molecular docking studies of the prepared molecules were carried out against papain-like protease (PLpro) to identify novel promising inhibitors of Coronavirus Disease COVID-19. The binding affinity of the best docked compounds 16c and 16a toward the target enzyme was − 9.6 and − 8.9 kcal/mole, respectively. In silico-docking-Studies indicate, that compounds 16c and 16a have the potential as antiviral against COVID-19. [ABSTRACT FROM AUTHOR]

The chemistry of condensed heterocyclic molecules in terms of their diverse biological properties and role in drug development has been the subject of numerous publications. Tetrazole is a naturally occurring chemical that has been used to create several commercially available drugs and as a result, plays an important role in pharmaceutical chemistry. The current study aimed to create and synthesize seven new 2,5-disubstituted-tetrazole-acetamide derivatives 3a-3g via an N-alkylation reaction of 5-(4-bromophenyl)-2H-tetrazole or 5-(4-chlorophenyl)-2H-tetrazole 1a,1b, and N-acetamide derivatives 2a-2f, and 2g in CH3CN using potassium carbonate as a base in good yields. New molecules were assigned based on nuclear magnetic resonance results (¹H, 13C NMR, and two-dimensional-NMR [heteronuclear single quantum coherence spectroscopy [HSQC]), along with mass spectrometry (EI-MS) techniques. The products' biological activities were confirmed using the tetrazolium (MTT) assay against MCF-7 (breast cancer) and PC3 (prostate cancer) cells and their effects on the normal hepatic cell line, WRL68. Results showed that compounds 3e-3g inhibited PC3 cells with average IC50 values of 32.59, 54.99, and 55.53 μM, respectively. Compounds 3a and 3b demonstrated cytotoxicity against the MCF-7 cell line, with average IC50 values of 94.25 and 68.16 μM, respectively. Compounds 3a, 3c, and 3e-3g on the 3ERT and 3ZK6 receptors demonstrated strong binding capabilities and improved protein interactions according to molecular docking experiments. [ABSTRACT FROM AUTHOR]

Human papillomavirus (HPV) infection, particularly HPV16, is a major contributor to the development of cervical cancer. Given the urgent need for novel therapeutic strategies targeting HPV‐associated cancers, this study focuses on characterizing second‐generation analogs of a lead compound, as a potential inhibitor of HPV16‐E6. Protein–ligand docking, Gibbs binding free energy estimation, and molecular dynamics simulations were conducted. HPV16‐infected SiHa and CaSki cell lines were used. MTT (3‐(4,5‐dimethylthiazolyl‐2)‐2,5‐diphenyltetrazolium bromide) assay for proliferation and flow cytometry for target inhibition and apoptosis were employed. Computational and cell proliferation analyses revealed that modifications to E6‐855, particularly in the piperidinyl group, enhanced binding affinities against HPV16‐E6, with E6‐272 demonstrating superior binding properties. Molecular dynamics simulations confirmed the stable binding of E6‐272 to HPV16‐E6, supported by favorable binding energy estimates. E6‐272 inhibited the proliferation of SiHa and CaSki cells with GI50 values of 32.56 and 62.09 nM, respectively. The compound reduced HPV16‐E6‐positive population, while inducing the early and late phase apoptosis in these cells. Structural alterations at the piperidinyl group of E6‐855 identified E6‐272 as a promising inhibitor of HPV16‐E6 with improved efficacy against HPV16‐E6. Further experimental validation of E6‐272 and its analogs warrant to advance its clinical utility in combating HPV‐associated cancers. [ABSTRACT FROM AUTHOR]

Src homology‐2 (SH2) domain‐containing phosphatase‐2 (SHP2), the first protooncogenic phosphatase is a key mediator in the development and progression of various cancers. Several allosteric sites have been identified in SHP2, inhibitors of which are being developed. In the current study, we have designed and synthesized a library of 21 thioacetamide‐tethered thiadiazole‐1,2,4‐triazole hybrids (compounds 16–36) and evaluated their in vitro SHP2 inhibitory potential. Compound 28 (N‐(5‐(benzo[d][1,3]dioxol‐5‐yl)‐1,3,4‐thiadiazol‐2‐yl)‐2‐((5‐(4‐methoxyphenyl)‐4H‐1,2,4‐triazol‐3‐yl)thio)acetamide) emerged as the most potent SHP2 inhibitor (IC50=0.318±0.001 μM) inhibiting the enzyme in a mixed to non‐competitive manner. In silico studies revealed that the lead inhibitor strongly binds to the tunnel allosteric site of SHP2. Further, cytotoxicity studies revealed that compound 28 caused death of SHP2‐driven MCF‐7 (GI50=37.02±0.25 μM) and U87MG cells (GI50=68.69±0.21 μM) in a dose‐dependent manner and inhibited MCF‐7 cell colony formation and migration. Flow cytometric analysis showed that it exerted its antiproliferative effect on U87MG cells by inducing early apoptosis (Q2 phase) and inhibiting cell cycle progression at the G1 and S phase. Compound 28 was shown to increase oxidative stress in the U87 cells by promoting ROS generation and loss of mitochondrial integrity. In summary, the present study produced a potent SHP2 inhibitor (compound 28) with a promising in vitro cytotoxicity profile, thus meriting further investigation. [ABSTRACT FROM AUTHOR]

Context. The carbamoyl radical (H2NCO) is believed to play a central role in the ice-grain chemistry of crucial interstellar complex organic molecules such as formamide and acetamide. Yet, little is known about this radical, which remains elusive in laboratory gasphase experiments. Aims. In order to enable interstellar searches of H2NCO, we have undertaken a mandatory laboratory characterisation of its pure rotational spectrum. Methods. We report the gas-phase laboratory detection of H2NCO, produced by H-atom abstraction from formamide, using pure rotational spectroscopy at millimetre and submillimetre wavelengths. Millimetre-wave data were acquired using chirped-pulse Fourier-transform spectroscopy, while submillimetre-wave ones were obtained using Zeeman-modulated spectroscopy. Experimental measurements were guided by quantum-chemical calculations at the ωB97X-D/cc-pVQZ level of theory. Interstellar searches for the radical have been undertaken in the Protostellar Interferometric Line Survey (PILS) towards the solar-type protostar IRAS 16293-2422. Results. From the assignment and fit of experimental transitions up to 660 GHz, reliable spectroscopic parameters for H2NCO in its ground vibrational state have been derived, enabling accurate spectral predictions. No transitions of the radical were detected in the PILS survey. The inferred upper limit shows that the H2NCO abundance is at least 60 times below that of formamide and 160 times below that of HNCO in this source; a value that is in agreement with predictions from a physico-chemical model of this young protostar. [ABSTRACT FROM AUTHOR]

AbstractThis study focused on the biodegradation of acetonitrile (ACN) and subsequent nitrification using a mesophilic microbial consortium isolated from Phragmites australis and Zantedeschia aethiopica plants which were in a nitrile-contaminated habitat. The organisms were identified using 16S rDNA sequencing and were determined to be Bacillus sp., Pseudomonas sp., and Enterobacter sp. organisms. These organisms were used as a consortium in the biodegradation of ACN. The physicochemical conditions including temperature, pH, and ACN concentration were optimized using response surface methodology (RSM). Based on this method, an optimal biodegradation efficiency of 99% was achieved at an optimized temperature of 34.99 °C, pH of 7:03, and an ACN concentration of up to 127.23 mg/L. These optimized parameters were used in the continuous operation over a period of 122 days with increased ACN concentrations of 150–500 mg/L where the biodegradation efficiency exceeded 99% which were accompanied by the production of acetic acid, acetamide, and nitrogenous compounds. Acetic acid and acetamide were completely utilized while total nitrogen (TN) was 1.2 mg/L on the last day of the study. [ABSTRACT FROM AUTHOR]

We describe herein a method for transition‐metal‐free (hetero)arylsulfonylation of 1‐iodopyrrolo[1,2‐a]quinoxalines with sodium arylsulfinates. The corresponding aryl iodides were in situ prepared from eletrophilic iodination of C1−H bonds in pyrrolo[1,2‐a]quinoxalines with N‐iodosuccinimide. The ensuing sulfonylation only required DMSO as solvent and completed after 15 min. Many arylsulfinates bearing chloro, bromo, methylsufonyl, acetamide, and nitro groups were competent substrates. Heteroarylsulfonylation of pyrrolo[1,2‐a]quinoxalines were also feasible. [ABSTRACT FROM AUTHOR]

A new automated radiosynthesis of [11C]2‐(2,6‐difluoro‐4‐((2‐(N‐methylphenylsulfonamido)ethyl)thio)phenoxy)acetamide ([11C]K2), a radiopharmaceutical for the glutamate α‐amino‐3‐hydroxy‐5‐methyl‐4‐isoxazole propionic acid (AMPA) receptor, is reported. Although manual syntheses have been described, these are unsuitable for routine production of larger batches of [11C]K2 for (pre)clinical PET imaging applications. To meet demands for the imaging agent from our functional neuroimaging collaborators, herein, we report a current good manufacturing practice (cGMP)‐compliant synthesis of [11C]K2 using a commercial synthesis module. The new synthesis is fully automated and has been validated for clinical use. The total synthesis time is 33 min from end of bombardment, and the production method provides 2.66 ± 0.3 GBq (71.9 ± 8.6 mCi) of [11C]K2 in 97.7 ± 0.5% radiochemical purity and 754.1 ± 231.5 TBq/mmol (20,382.7 ± 6256.1 Ci/mmol) molar activity (n = 3). Batches passed all requisite quality control testing confirming suitability for clinical use. [ABSTRACT FROM AUTHOR]

Considering the escalating global prevalence and the huge therapeutic demand for the treatment of hypertension, there is a persistent need to identify novel target sites for vasodilator action. This study aimed to investigate the role of TRPA1 channels in carvacrol-induced vasodilation and to design novel compounds based on carvacrol structure with improved activities. In an isolated tissue bath experiment, it was shown that 1 µM of the selective TRPA1 antagonist A967079 significantly (p < 0.001) reduced vasodilation induced by 3 mM of carvacrol. A reliable 3D-QSAR model with good statistical parameters was created (R2 = 0.83; Q2 = 0.59 and R p r e d 2 = 0.84) using 29 TRPA1 agonists. Obtained results from this model were used for the design of novel TRPA1 activators, and to predict their activity against TRPA1. Predicted pEC50 activities of these molecules range between 4.996 to 5.235 compared to experimental pEC50 of 4.77 for carvacrol. Molecular docking studies showed that designed molecules interact with similar amino acid residues of the TRPA1 channel as carvacrol, with eight compounds showing lower binding energies. In conclusion, carvacrol-induced vasodilation is partly mediated by the activation of TRPA1 channels. Combining different in silico approaches pointed out that the molecule D27 (2-[2-(hydroxymethyl)-4-methylphenyl]acetamide) is the best candidate for further synthesis and experimental evaluation in in vitro conditions. [ABSTRACT FROM AUTHOR]

The work aims to develop a biopolymer-dextrin-based three-dimensional crosslinked hydrophilic material for antimicrobial delivery. The copolymer (Dxt-PNVA) has been prepared by in-situ grafting of poly(N-vinylacetamide), followed by cross-linking with N,N'-methylenebisacrylamide with dextrin. By varying the concentrations of the reactants, an optimized copolymer (Dxt-PNVA 5) with the lowest % of crosslinking has been chosen for biomedical applications. The copolymeric gel has been characterized in detail using various techniques, followed by its cytocompatibility study using HeLa Cell lines that confirm the cytocompatible nature of the material. Copolymeric gel is a suitable material for the effective release of two antimicrobials (amoxicillin trihydrate and ornidazole) from tablet formulation for a prolonged period of 24 h. The obtained data demonstrates that the cytocompatible hydrogel has the potential characteristics of a daily dose administration for amoxicillin trihydrate and ornidazole. [ABSTRACT FROM AUTHOR]

This article discusses the importance of protecting amines in organic synthesis to prevent unwanted side reactions, particularly in the synthesis of complex peptides, amino acids, and natural products. Various methods for amine protection are explored, including formylation, acetylation, alkylation, and the use of specific groups like Boc, Cbz, and Fmoc. The article introduces a new dicationic catalyst, [C4(Tr)2]·2Cl, for the N-Boc protection and acetylation of amines under solvent-free conditions. The catalyst is shown to be effective in producing N-tert-butylcarbamates and N-acetamides with high yields and minimal variation based on substituents. The method is selective and does not damage structural units like the methoxy group. The efficiency of this method is compared to other reported methods and is shown to have favorable reaction times, yields, and mild conditions. The catalyst is easily prepared, reusable, and environmentally friendly. The article provides detailed experimental procedures and characterization data for the catalyst and the synthesized compounds. The authors hope that this new catalyst will find further applications in synthesis. [Extracted from the article]

Two new [1-(phenyl­sulfon­yl)-1H-indol-2-yl]methanamine derivatives, namely, N-(3-meth­oxy­phen­yl)-N-{[1-(phenyl­sulfon­yl)-1H-indol-2-yl]meth­yl}acetamide, C24H22N2O4S, (I), and N-(2,5-di­meth­oxy­phen­yl)-N-{[1-(phenyl­sulfon­yl)-1H-indol-2-yl]meth­yl}benzene­sulfonamide, C29H26N2O6S2, (II), reveal a nearly orthogonal orientation of their indole ring systems and sulfonyl-bound phenyl rings. The sulfonyl moieties adopt the anti-periplanar conformation. For both compounds, the crystal packing is dominated by C--H...O bonding [C...O = 3.312 (4)-3.788 (8) Å], with the structure of II exhibiting a larger number, but weaker bonds of this type. Slipped π-π inter­actions of anti­parallel indole systems are specific for I, whereas the structure of II delivers two kinds of C--H...π inter­actions at both axial sides of the indole moiety. These findings agree with the results of Hirshfeld surface analysis. The primary contributions to the surface areas are associated with the contacts involving H atoms. Although II manifests a larger fraction of the O...H/H...O contacts (25.8 versus 22.4%), most of them are relatively distal and agree with the corresponding van der Waals separations. [ABSTRACT FROM AUTHOR]

Non-annulated tetrazole-containing polynuclear compounds, in which heterocyclic fragments are bound by an acetamide linker were synthesized. The synthesis was accomplished by acylation of 2-hydrazinyl-4,6-dimethylpyrimidine, 4-amino-4H-1,2,4-triazol-3-thiol, 2-[(1-amino-1H-tetrazol-5-yl)thio]-N-tert-butylacetamide, 1-methyl-1H-tetrazol-5-amine, and 2-methyl-2H-tetrazol-5-amine with one key reagent, (5-phenyltetrazol-2-yl)acetyl chloride. Preliminary in silico studies showed the presence of the in vivo antidiabetic (diabetes 2 type) activity in N′-(4,6-dimethylpyrimidin-2-yl)-2-(5-phenyl-2H-tetrazol-2-yl)acetohydrazide. N-(3-Mercapto-4H-1,2,4-triazol-4-yl)-2-(5-phenyl-2H-tetrazol-2-yl)acetamide demonstrated minimal hypoglycemic activity in in vivo studies, at the same time, it showed pronounced activity as a drug for combating obesity. [ABSTRACT FROM AUTHOR]

According to our preliminary study, melatonin and its N-amide derivatives (N-(2-(1-4-bromobenzoyl-5-methoxy-1H-indol-3-yl)ethyl)acetamide (BBM) and 4-bromo-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)benzamide (EBM)) inhibited the marker of acute inflammation in tests in vitro and in vivo. The anti-inflammatory agent is intended for the prevention and treatment of chemotherapy-induced toxicity. In this study aimed to evaluate the effect of melatonin and its derivatives on mechanisms related to chemotherapy-induced oral mucositis by in vitro ROS and 5-FU-induced human keratinocyte cells as well as in vivo oral mucositis model. In in vitro H2O2-induced HaCaT cells, BBM had the highest level of protection (34.57%) at a concentration 50 µM, followed by EBM (26.41%), and melatonin (7.9%). BBM also protected cells against 5-FU-induced to 37.69–27.25% at 12.5–100 µM while EBM was 36.93–29.33% and melatonin was 22.5–11.39%. In in vivo 5-FU-induced oral mucositis in mice, melatonin, BBM, and EBM gel formulations protected tissue damage from 5-FU similar to the standard compound, benzydamine. Moreover, the weight of mice and food consumption recovered more quickly in the BBM group. These findings suggested that it was possible to develop BBM and EBM as new therapeutic agents for the treatment of oral mucositis. [ABSTRACT FROM AUTHOR]

Two new [1-(phenylsulfonyl)-1H-indol-2-yl]methanamine derivatives, namely, N-(3-methoxyphenyl)-N-{[1-(phenylsulfonyl)-1H-indol-2-yl]methyl}acetamide, C24H22N2O4S, (I), and N-(2,5-dimethoxyphenyl)-N-{[1-(phenylsulfonyl)-1H-indol-2-yl]methyl}benzenesulfonamide, C29H26N2O6S2, (II), reveal a nearly orthogonal orientation of their indole ring systems and sulfonyl-bound phenyl rings. The sulfonyl moieties adopt the anti-periplanar conformation. For both compounds, the crystal packing is dominated by C—H...O bonding [C...O = 3.312 (4)–3.788 (8) Å], with the structure of II exhibiting a larger number, but weaker bonds of this type. Slipped π–π interactions of antiparallel indole systems are specific for I, whereas the structure of II delivers two kinds of C—H...π interactions at both axial sides of the indole moiety. These findings agree with the results of Hirshfeld surface analysis. The primary contributions to the surface areas are associated with the contacts involving H atoms. Although II manifests a larger fraction of the O...H/H...O contacts (25.8 versus 22.4%), most of them are relatively distal and agree with the corresponding van der Waals separations.

Frequency-dependent dielectric relaxation in three deep eutectic solvents (DESs), (acetamide+LiClO4/NO3/Br), was investigated in the temperature range, 329 ≤ T/K ≤ 358, via molecular dynamics simulations. Subsequently, decomposition of the real and the imaginary components of the simulated dielectric spectra was carried out to separate the rotational (dipole–dipole), translational (ion–ion), and ro-translational (dipole–ion) contributions. The dipolar contribution, as expected, was found to dominate all the frequency-dependent dielectric spectra over the entire frequency regime, while the other two components together made tiny contributions only. The translational (ion–ion) and the cross ro-translational contributions appeared in the THz regime in contrast to the viscosity-dependent dipolar relaxations that dominated the MHz–GHz frequency window. Our simulations predicted, in agreement with experiments, anion-dependent decrement of the static dielectric constant (ɛs ∼ 20 to 30) for acetamide (ɛs ∼ 66) in these ionic DESs. Simulated dipole-correlations (Kirkwood g factor) indicated significant orientational frustrations. The frustrated orientational structure was found to be associated with the anion-dependent damage of the acetamide H-bond network. Single dipole reorientation time distributions suggested slowed down acetamide rotations but did not indicate presence of any "rotationally frozen" molecule. The dielectric decrement is, therefore, largely static in origin. This provides a new insight into the ion dependence of the dielectric behavior of these ionic DESs. A good agreement between the simulated and the experimental timescales was also noticed. [ABSTRACT FROM AUTHOR]

This study focuses on the systematic exploration of the emodepside conformations bound to monovalent K+ ion using quantum mechanical density functional theory (DFT) calculations at the M06‐2X/6‐31+G(d,p) level of theory. Nine conformers of emodepside and their complexes with K+ ion were characterized as stationary points on the potential energy surface. The conformational isomers were examined for their 3D structures, bonding, energetics, and interactions with the cation. A cavitand‐like structure (CC) is identified to be the energetically most stable arrangement. To arrive at a better understanding of the K+ ion binding, calculations were initially performed on complexes formed by the K+ and Na+ ions with model ligands (methyl ester and N,N‐dimethyl acetamide). Both the natural bond orbital (NBO) method and the block‐localized wavefunction (BLW) energy decomposition approach was employed to assess the bonding and energetic contributions stabilizing the ion‐bound model complexes. Finally, the solvent effect was evaluated through complete geometry optimizations and energy minimizations for the model ion‐ligand complexes and the emodepside‐K+ bound complexes using an implicit solvent model mimicking water and DMSO. [ABSTRACT FROM AUTHOR]

N-Phenyl-2-(phenylsulfanyl)acetamide, C14H13NOS, was synthesized and structurally characterized. In the crystal, N—H...O hydrogen bonding leads to the formation of chains of molecules along the [100] direction. The chains are linked by C—H...π interactions, forming a three-dimensional network. The crystal studied was twinned by a twofold rotation around [100].

Mono‐ and dichloro acetamides were prepared via a hydrodechlorination reaction of trichloroacetamides under controlled electrochemical conditions. The reactions were carried out in an undivided cell with constant current flow using n‐Bu4NI as supporting electrolyte and methanol as solvent and proton source. Deuterodechlorination of trichloroacetamide was also successful when methanol‐d4 was used as solvent under identical electrochemical conditions. [ABSTRACT FROM AUTHOR]

An organocatalyzed three‐component protocol using diazoacetonitrile to access a wide range of cyanopyrazole derivatives is reported here. This strategy, which proceeds through a piperidine‐catalyzed Knoevenagel condensation/formal [3+2] cycloaddition/dehydrocyanation sequence, provides an efficient route to construct dicyanopyrazoles from aldehydes, malononitrile, and diazoacetonitrile regioselectively. Interestingly, by engaging cyanoacetate and cyanoacetamide in this protocol, we could achieve cyanopyrazole esters and carboxamides. [ABSTRACT FROM AUTHOR]

Adenine diphosphate (ADP)‐ribosylation catalyzed by bacterial toxins is the addition of an ADP‐ribose moiety to specific amino acid residues in target proteins such as arginine, asparagine, glutamine, and histidine through 1,2‐cis(α)‐glycosidic bond formation. ADP‐ribosylation modifies host cell functions, altering normal cellular processes to facilitate their survival, and replication. Despite the development of click chemistry and solid‐phase peptide synthesis‐based approaches, the synthesis of structurally well‐defined naturally occurring N‐linked ADP‐ribosyl molecules remains challenging. Herein, we report a direct and α‐selective N‐ADP‐ribosylation using unprotected β‐ADP‐ribosyl azide and triphenylphosphine esters through traceless Staudinger ligation. The stereoselectivity of this protecting‐group‐free N‐ADP‐ribosylation was validated by enzymatic degradation experiment and high‐performance liquid chromatography, referencing synthetic standards. This method facilitated the facile and rapid synthesis of N‐ADP‐ribosyl acetamide, biotin, fluorescent dye, amino acids, and tripeptide with complete α‐selectivity and moderate yields (37–55 %). [ABSTRACT FROM AUTHOR]

A new synthetic method for the synthesis of C-substituted [RC(O)CH2-CB11H11]− carborate anions has been developed. The reaction of [closo-B11H11]2− with terminal alkynes in the presence of a copper catalyst leads to insertion into the boron cluster, and C-substituted [RC(O)CH2-CB11H11]− carborate anions are formed. These reactions are strongly dependent on the reaction conditions, the solvents, and the alkynes used. The alkynes HCCCO2Et, HCCCO2Me, and HCCCONH2 lead to the formation of [NH2C(O)CH2-CB11H11]− as the final product in aqueous ammonia solution. In contrast, the reaction using the alkyne HCCCOMe yields [MeC(O)CH2-CB11H11]−. The products have been fully characterized by multinuclear NMR and IR spectroscopy as well as mass spectrometry. The crystal structures of K[NH2C(O)CH2-CB11H11] and [NEt3CH2Cl][NH2C(O)CH2-CB11H11] have been determined. [ABSTRACT FROM AUTHOR]

In this study, the synthesis of N‐(5,6‐methylenedioxybenzothiazole‐2‐yl)‐2‐[(substituted)thio/piperazine]acetamide/propanamide derivatives (3a‐3k) and to investigate their acetylcholinesterase (AChE), butyrylcholinesterase (BChE) and β‐secretase 1 (BACE‐1) inhibition activity were aimed. Mass, 1H NMR, and 13C NMR spectra were utilized to determine the structure of the synthesized compounds. Compounds 3b, 3c, 3f, and 3j showed AChE inhibitory activity which compound 3c (IC50 = 0.030 ± 0.001 µM) showed AChE inhibitory activity as high as the reference drug donepezil (IC50 = 0.0201 ± 0.0010 µM). Conversely, none of the compounds showed BChE activity. Compounds 3c and 3j showed the highest BACE‐1 inhibitory activity and IC50 value was found as 0.119 ± 0.004 µM for compound 3j whereas IC50 value was 0.110 ± 0.005 µM for donepezil, which is one of the reference substance. Molecular docking studies have been carried out using the data retrieved from the server of the Protein Data Bank (PDBID: 4EY7 and 2ZJM). Using in silico approach behavior active compounds (3c and 3j) and their binding modes clarified. [ABSTRACT FROM AUTHOR]

The mammalian cytoplasmic protein SIRT2, a class III histone deacetylase family member, possesses NAD+‐dependent lysine deacetylase/deacylase activity. Dysregulation of SIRT2 has been implicated in the pathogenesis of several diseases, including neurological and metabolic disorders and cancer; thus, SIRT2 emerges as a potential therapeutic target. Herein, we identified a series of diaryl acetamides (ST61‐ST90) by the structural optimization of our hit STH2, followed by enhanced SIRT2 inhibitory potency and selectivity. Among them, ST72, ST85, and ST88 selectively inhibited SIRT2 with IC50 values of 9.97, 5.74, and 8.92 μM, respectively. Finally, the entire study was accompanied by in silico prediction of binding modes of docked compounds and the stability of SIRT2‐ligand complexes. We hope our findings will provide substantial information for designing selective inhibitors of SIRT2. [ABSTRACT FROM AUTHOR]

Objective: A sequence of biologically active vanillin acetamides bearing heterocyclic moiety (VHAs) specifically vanillin isoniazid acetamide (VISO), vanillin-2-pyridine acetamide (V2PR), vanillin-4-pyridine acetamide (V4PR), and vanillin-2-pyrimidine acetamide (V2PM) are synthesized and methodically characterized by spectroscopic techniques such as Nuclear Magnetic Resonance (1H and 13C NMR), Electrospray Ionization Mass, Fourier Transform Infrared and Ultraviolet-Visible spectroscopy. Further, the VHAs are inspected for in vitro biological activities such as anti-inflammatory by protein anti-denaturation, antidiabetic by enzyme inhibition method and the in vitro results are linked with the reference drug. Methods: To the acetonitrile solution of intermediate TBTU and trimethylamine is added at room temperature. The reaction mixture is stirred for 30 min and then the corresponding amine is added. The reaction mixture is stirred for 4 h and the reaction mixture is extracted with ethyl acetate. The evaporation of the solvent yielded the VHAs. The anti-inflammatory activity of VHAs is tested disbursing the Bovine serum albumin denaturation technique. The antidiabetic activity of VHAs is tested using the α-amylase inhibition method. Results and Discussion: The designed VHAs were successfully synthesized, well characterized by necessary spectroscopic techniques (1H and 13C NMR), Electrospray Ionization Mass and the structure of the VHAs was very clearly interpreted and discussed. The chemical structure and electronic topographies of VHAs agree with the biological activity distinctions. Hence, thorough analysis has been achieved in the computational methods such as Frontier molecular orbitals, molecular electrostatic potential and Mulliken charge distribution studies using the density functional theory method. The correlation between in vitro studies and docking results revealed that structural and electronic properties production an important role in biological activity. Conclusions: The VHAs obtainable very well α-amylase inhibitory activity and comparable results were obtained in the molecular docking studies. [ABSTRACT FROM AUTHOR]

The recent change from the popular carboxamide to an acetamide (ATA) linker scaffold in synthetic cannabinoid receptor agonists (SCRAs) can be interpreted as an attempt to circumvent legal regulations, setting new analytical challenges. Metabolites of N -cyclohexyl-2-(1-pentyl-1  H -indol-3-yl)acetamide: CH-PIATA, the second ATA type SCRA detected in the EU, were investigated in urine and serum samples by LC–HRMS-MS and LC–MS-MS. Two different in vitro models, a pHLM assay and HepG2-cells, as well as an in silico prediction by GLORYx freeware assisted in metabolite formation/identification. CH-PIATA was extensively metabolized, leading to metabolites formed primarily by mono- and dihydroxylation. For urine and serum specimens, monohydroxylation at the indole core or the methylene spacer of the acetamide linker (M1.8), carboxylic acid formation at the N -pentyl side chain (M3.1) and degradation of the latter leading to a tentatively identified N -propionic acid metabolite (M5.1) are suggested as reliable markers for substance intake. The N -propionic acid metabolite could not be confirmed in the in vitro assays as it includes multiple consecutive metabolic reactions. Furthermore, CH-PIATA could be detected as parent substance in blood samples, but not in urine. Both in vitro assays and the in silico tool proved suitable for predicting metabolites of CH-PIATA. Considering effort and costs, pHLM incubations seem to be more effective for metabolite prediction in forensic toxicology than HepG2 cells. The highlighted Phase I metabolites serve as reliable urinary targets for confirming CH-PIATA use. The in silico approach is advantageous when reference material is unavailable. [ABSTRACT FROM AUTHOR]

This research aims to create innovative compounds that incorporate 1,2,4‐triazole and exhibit α‐glucosidase inhibitory potential. Similar to our previously reported series of N‐aryl 2‐{[5‐(naphthalen‐1‐ylmethyl)‐4‐phenyl‐4H‐1,2,4‐triazol‐3‐yl]thio}acetamide compounds, we explore here 4‐ethyl instead of 4‐phenyl as substituent. The synthesis process effectively yielded these compounds, with the highest yield reaching up to 91 % for compound N‐phenyl‐2‐{[5‐(naphthalen‐1‐ylmethyl)‐4‐ethyl‐4H‐1,2,4‐triazol‐3‐yl]thio}acetamide 5 a. Their structures were validated through various spectroscopic techniques such as IR, 1H‐NMR, 13C‐NMR, and HR‐MS spectra, and for compounds 3, 5 d, and 5 e by X‐ray diffraction. In vitro experiments revealed that only compound 5 g, marked by a 3‐hydroxy substitution on the N‐phenylacetamide moiety, demonstrated higher α‐glucosidase inhibitory potential (IC50=158.4±3.4 μM) compared to the positive control, acarbose (IC50=351.3±1.8 μM). Molecular docking studies also coincide with in vitro assay by uncovering a strong hydrogen bond with residue Asp1526 along with other hydrophobic interactions of compound 5 g in the α‐glucosidase binding pocket. Compound 5 g showed a free binding energy of −9.7 kcal/mol, contrasting with acarbose (−8.0 kcal/mol). Despite the modest biological activity, this research underscores the simplicity and convenience of the procedure for synthesizing 1,2,4‐triazole‐based compounds, and contributes a key feature to the structure‐activity relationship of the triazole scaffold in the α‐glucosidase pocket. [ABSTRACT FROM AUTHOR]

Rechargeable aqueous zinc (Zn) batteries are a promising candidate for large‐scale energy storage, but the noncompact and dendritic Zn deposition, water‐induced parasitic reaction, and narrow operating temperature range severely hinder their practical application. Here, it is demonstrated that these challenges can be conquered by introducing low‐cost acetamide (Ace) into aqueous electrolytes. The non‐sacrificial Ace molecules with both donor and acceptor groups can disrupt the original H‐bonded network of water, replace the solvating‐H2O in Zn2+‐solvation sheath, form dynamic adsorption on Zn, and create an H2O‐poor electrical double‐layer. Consequently, the presence of Ace suppresses water erosion on Zn, homogenizes Zn nucleation/growth, reduces water reactivity, and depresses the freezing point of electrolyte. The formulated Ace‐containing electrolyte features a wide temperature range from −20 to 60 °C and enables highly compact and dendrite‐free Zn electrodeposition even at 25 mAh cm−2 using a non‐pressure electrolytic cell. Moreover, the Ace‐containing electrolyte allows Zn electrodes to achieve a long‐term lifespan across −20–60 °C and excellent deep cycling stability under 85.3% depth‐of‐discharge (25 mAh cm−2) with over 400 h, and supports the stable operation of Zn–Iodine full batteries under harsh conditions. [ABSTRACT FROM AUTHOR]

Background. For a new defoliant, it is necessary to know the crystallization temperature, viscosity, density, pH, refractive indices of the components, to construct composition-property diagrams for the system [60% NaClO3 CO(NH2)2+40% H2O]-C2H5NO. Purpose. To study the solubility of sodium chlorate monocarbamide, acetamide salt and to justify the process of obtaining a defoliant based on them. Methodology. Polythermal solubility was studied in the ranges of -30°C +60, -100 °C +20 °C: a pycnometer, VPZh viscometer, FE 20 METTLER TOLEDO pH meter, and PAL-BX/RI ATAGO refractometer were used. Originality. The solubility of the sodium chlorate monocarbamide - acetamide - water system was studied, and a "composition-property" diagram was constructed. Findings. The physicochemical parameters of the existence of the system [60% NaClO3CO(NH2)2 + 40% H2O] - C2H5NO were identified. [ABSTRACT FROM AUTHOR]

An additive free, simple and efficient in situ PdNPs in PEG‐400 catalyzed and acetamide mediated hydration of nitriles to amides with broad substrate scope was developed herein for the first time. The in situ PdNPs recovered after first catalytic cycle of nitrile hydration sequence have been reused successively for four times. [ABSTRACT FROM AUTHOR]

This article explores the use of sulfated starch as a catalyst for the formation of amide bonds, which is important in various industries. The researchers found that starch sulfate was the most effective catalyst, producing the desired products in good to excellent yields. The protocol is characterized by high yield, simplicity, and the use of a metal-free biodegradable catalyst. The document also provides information on various formamide and acetamide compounds, including their physical properties and NMR spectra, which can be useful for researchers studying these specific compounds. The authors of the document are Rucha Wani and Hemchandra K. Chaudhari, and the research was supported by the Department of Science and Technology in India. [Extracted from the article]

Herein, we report a photocatalytic method for the synthesis of 2‐quinolones under mild conditions by employing α‐diazo acetamide as substrates. The use of Eosin Y as a photocatalyst allows an economical and environmentally benign synthetic method. The process involves the generation of radicals from diazo compounds promoted by a visible‐light‐induced proton‐coupled electron transfer (PCET) mechanism. The method demonstrates a broad substrate scope to provide various aryl‐ and alkyl‐substituted 2‐quinolones. To support the proposed mechanism, a series of mechanistic experiments were conducted. [ABSTRACT FROM AUTHOR]

In this work, short π‐conjugated (Z)‐2‐(4‐(2‐cyano‐2‐phenylvinyl)phenoxy)‐N‐(1‐(3‐ethoxy‐4‐methoxyphenyl)‐2‐(methyl sulfonyl)ethyl)acetamide (CYS) and large π‐conjugated 2,2′‐(((1Z,1′Z)‐1,4‐phenylenebis(2‐cyanoethene‐2,1‐diyl))bis(4,1‐phenyl ene))bis(oxy))bis(N‐(1‐(3‐ethoxy‐4‐methoxyphenyl)‐2‐(methyl sulfonyl)ethyl)acetamide (BCYS) compounds were synthesized. Furthermore, the influence of π‐conjugation length on CYS and BCYS absorption, fluorescence, aggregation induced emission (AIE) characteristics, and self‐assembly was examined. The large π‐conjugated BCYS (π‐conjugation length=18.71 Å) exhibits AIE property getting on in the DMSO−Water solvent combination as the volume % of water increases and demonstrated production of self‐assembled bundle of micro fibrous structure of around 5 to 6 microns long and 200 to 500 nm wide. Short π‐conjugated CYS (π‐conjugation length=10.80 Å), on the other hand, exhibits aggregation caused quenching (ACQ) in the DMSO−Water solvent combination as the volume % of water increases and the creation of self‐assembled nanostructured crystalline asymmetrical particles. Moreover, the cytotoxicity study of CYS and BCYS revealed that BCYS had superior biocompatibility than CYS. [ABSTRACT FROM AUTHOR]

Background: A heterocyclic hydrocarbon with distinct fundamental structural features in its molecular structure is imidazole. In Generalized seizure, patient brain has abnormal electrical activity on both sides of the brain but in partial seizures, it happens when electrical activity surges in one part of brain. In the present work, molecular docking analysis was conducted on proposed protein derivatives from the protein data bank using the Auto Dock for Docking programme. Study on protein binding affinity using N-(2-chlorophenyl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl) acetamide derivatives and the GABA receptor. Even if a number of innovative anticonvulsants have been created in India, some types of seizures are still not adequately controlled by smaller side effects even after the use of modern and revolutionary treatments. The World Health Organisation (WHO) estimates that 65 million people worldwide suffer from epilepsy. Nevertheless, epilepsy is an uncontrollable, neurological seizure. Materials and Methods: 2-cholro aniline, 2-nitro aniline, 3-nitro aniline, formic acid, acetamide, benzamide and ethanamide have been employed in this study. Results: Our research led us to the conclusion that a variety of compounds have strong anticonvulsant properties. 2-(2-methyl-5-nitro-1H-imidazol-1-yl)-N-{2-[(3-nitrophenyl)amino]phenyl} acetamide OL4;2-{[(2-methyl-5-nitro-1H-imidazol-1-yl) acetyl]amino}phenyl acetate OL5; 2-{[(2-methyl-5-nitro-1H-imidazol-1-yl)acetyl]amino}phenyl propanoate OL6; N-(2-{[(2-methyl-5-nitro-1H-imidazol-1-yl)acetyl]amino}phenyl)propanamide OL7 gives strong anti-convulsant effects against phenytoin drug. Conclusion: The title compounds and its derivatives were examined for their ability to treat convulsions. Studies of the relationship between structure and activity revealed that compounds containing imidazole derivatives that have an electron-withdrawing group have higher activity than those that have an electron-donating group. [ABSTRACT FROM AUTHOR]

The reactions of cobalt(II) nitrate or perchlorate with acetamide (AA) or carbamide (Ur) in an aqueous medium results in formation of coordination compounds [Co(Ur)4](NO3)2 (I), [Co(Ur)6](NO3)2 (II), [Co(AA)4(H2O)2](NO3)2 (III), [Co(AA)4(H2O)2](NO3)2∙2AA (IV), [Co(Ur)6](ClO4)2, (V), [Co(AA)4(H2O)2](ClO4)2 (VI), and [Co(AA)6](ClO4)2 (VII). The compositions of the isolated complexes are determined by physicochemical methods, and the crystal and molecular structures of compounds II, V, VI, and VII are solved. Specific features of the thermal behavior of all synthesized compounds in a wide temperature range are studied in detail. These compounds are shown to be used as precursors in the preparation of nanosized Co3O4 using self-propagating high-temperature synthesis. The catalytic activity of thus synthesized Co3O4 in the model epoxidation of allyl alcohol is studied. [ABSTRACT FROM AUTHOR]

C16H16ClNO, monoclinic, P21/n (no. 14), a = 9.2566 Å, b = 9.2270(7) Å, c = 17.2231(14) Å, β = 103.745(8)°, V = 1428.9(2) Å3, Z = 4, Rgt(F) = 0.0655, wRref(F2) = 0.2113, T = 293 K. [ABSTRACT FROM AUTHOR]

A catalytic carbonylative method for the direct, multicomponent synthesis of indolizine fluorophores has been developed. The process is based on the PdI2/KI‐catalyzed oxidative aminocarbonylation of 2‐(pyridin‐2‐yl)pent‐4‐yn‐1‐carbonyl compounds leading to the corresponding 2‐ynamide intermediates, followed in situ by 5‐exo‐dig cyclization (by amine‐promoted conjugate addition of the pyridine ring nitrogen) and aromatization, to give the finally isolated N,N‐disubstituted 2‐(indolizin‐3‐yl)acetamides. Reactions are carried out under relatively mild conditions (100 °C under 20 atm of a 4 : 1 mixture CO−air for 6–15 h) in MeCN as the solvent and with a low catalyst loading (0.33 mol% PdI2), in the presence of 0.5 equiv. of KI and 3 equiv. of a secondary amine. The optical properties of representative 2‐(indolizin‐3‐yl)acetamide products have also been investigated. [ABSTRACT FROM AUTHOR]

A group of functionalized fluorene derivatives that are structurally similar to the cellular prion protein ligand N,N′-(methylenedi-4,1-phenylene)bis [2-(1-pyrrolidinyl)acetamide] (GN8) have been synthesized. These compounds show remarkable native fluorescence due to the fluorene ring. The substituents introduced at positions 2 and 7 of the fluorene moiety are sufficiently flexible to accommodate the beta-conformational folding that develops in amyloidogenic proteins. Changes in the native fluorescence of these fluorene derivatives provide evidence of transformations in the amyloidogenic aggregation processes of insulin. The increase observed in the fluorescence intensity of the sensors in the presence of native insulin or amyloid aggregates suggest their potential use as fluorescence probes for detecting abnormal conformations; therefore, the compounds can be proposed for use as "turn-on" fluorescence sensors. Protein–sensor dissociation constants are in the 5–10 μM range and an intermolecular charge transfer process between the protein and the sensors can be successfully exploited for the sensitive detection of abnormal insulin conformations. The values obtained for the Stern–Volmer quenching constant for compound 4 as a consequence of the sensor–protein interaction are comparable to those obtained for the reference compound GN8. Fluorene derivatives showed good performance in scavenging reactive oxygen species (ROS), and they show antioxidant capacity according to the FRAP and DPPH assays. [ABSTRACT FROM AUTHOR]

The title compound, C14H12N2O4, was obtained from 2-acetyl-6-aminonaphthalene through two-step reactions of acetylation and nitration. The molecule comprises the naphthalene ring system consisting of functional systems bearing a acetyl group (C-2), a nitro group (C-5), and an acetylamino group (C-6). In the crystal, the molecules are assembled into two-dimensional sheetlike structures by intermolecular N--H⋯O and C--H⋯O hydrogen-bonding interactions. Hirshfeld surface analysis illustrates that the most important contributions to the crystal packing are from O⋯H/H⋯O (43.7%), H⋯H (31.0%), and C⋯H/H⋯C (8.5%) contacts. [ABSTRACT FROM AUTHOR]

N-Phenyl-2-(phenylsulfanyl)acetamide, C14H13NOS, was synthesized and structurally characterized. In the crystal, N--H⋯O hydrogen bonding leads to the formation of chains of molecules along the [100] direction. The chains are linked by C--H⋯π interactions, forming a three-dimensional network. The crystal studied was twinned by a twofold rotation around [100]. [ABSTRACT FROM AUTHOR]

This document is a special issue of the journal Pharmaceuticals, featuring 16 original articles, 3 reviews, and 1 communication. The articles focus on multidrug-resistant bacteria and explore different approaches using natural or synthetic compounds and innovative techniques. Topics covered include the potential therapeutic use of Sumra honey against MDR bacteria and fungi, the chemical profile and antimicrobial activity of Helichrysum italicum, the antimycobacterial activity of S. xanthocarpum extracts, and the development of new drugs for tuberculosis. The issue also discusses repurposing known drugs, hybridizing known scaffolds, and utilizing nanomaterials for antibacterial purposes. Additionally, three reviews examine the combination of β-lactam/β-lactamase inhibitors, bioactivity-based screening methods for antibiotic activity, and electrochemical sensing techniques for assessing antibiotic resistances. The text highlights two studies on the development of novel antimicrobial agents. The first study by Frida Svanberg Frisinger et al. focuses on a prototype drug called MAC13243, which targets a specific protein in Gram-negative bacteria. The drug demonstrated promising results in killing coliforms in fecal samples without disrupting the healthy gut microbiota. The second study by Marius Seethaler et al. presents a new synthesis method for fluorinated benzothiophene-indole hybrids, which proved effective against various strains of Staphylococcus aureus, including methicillin-resistant strains. Both studies contribute to the ongoing [Extracted from the article]

Reaction mixtures of naturally abundant aldoses and CH nucleophiles allow for the formation of functionalized furan precursors using low temperatures and metal-free catalysis in aqueous solutions of dilute base catalysts. We employ in situ NMR assays to clarify the mechanism and kinetics of the conversion. Catalysis serves a double role in ring-opening of stable aldoses such as glucose and xylose and facilitating the subsequent reactions with CH acids such as malononitrile or cyanoacetamide. Resultant acyclic products are shown to convert quickly to a monocyclic product prior to the slower formation of a more stable bicyclic intermediate and dehydration to tri-functionalized furan. Especially the reversible 5-exo-dig ring closure entailing oxygen attack onto a nitrile carbon is surprisingly fast with an equilibrium vastly towards the cyclic state, sequestering reactive groups and allowing the selective conversion to tri-functionalized furan. The reaction hinges on the fast formation of intermediates without CH acidity and competes with the oligomerization of CH nucleophiles. Insight derived from in situ NMR analysis shows the prowess of high-resolution in situ spectroscopy in clarifying the interplay between catalysts and reactants. Such insight will be vital for the optimization of reactions that upgrade biorenewables under benign conditions. [ABSTRACT FROM AUTHOR]

Aims: FoxO1 is an important target in the treatment of Alzheimer's disease (AD). However, FoxO1‐specific agonists and their effects on AD have not yet been reported. This study aimed to identify small molecules that upregulate the activity of FoxO1 to attenuate the symptoms of AD. Methods: FoxO1 agonists were identified by in silico screening and molecular dynamics simulation. Western blotting and reverse transcription‐quantitative polymerase chain reaction assays were used to assess protein and gene expression levels of P21, BIM, and PPARγ downstream of FoxO1 in SH‐SY5Y cells, respectively. Western blotting and enzyme‐linked immunoassays were performed to explore the effect of FoxO1 agonists on APP metabolism. Results: N‐(3‐methylisothiazol‐5‐yl)‐2‐(2‐oxobenzo[d]oxazol‐3(2H)‐yl) acetamide (compound D) had the highest affinity for FoxO1. Compound D activated FoxO1 and regulated the expression of its downstream target genes, P21, BIM, and PPARγ. In SH‐SY5Y cells treated with compound D, BACE1 expression levels were downregulated, and the levels of Aβ1‐40 and Aβ1‐42 were also reduced. Conclusions: We present a novel small‐molecule FoxO1 agonist with good anti‐AD effects. This study highlights a promising strategy for new drug discovery for AD. [ABSTRACT FROM AUTHOR]

4-(2-Methyloxazol-4-yl)benzenesulfonamide was synthesized by the reaction of 4-(2-bromoacetyl)benzenesulfonamide with an excess of acetamide. The compound was evaluated as a potential inhibitor of human monoamine oxidase (MAO) A and B and was found to inhibit these enzymes with IC50 values of 43.3 and 3.47 μM, respectively. The potential binding orientation and interactions of the inhibitor with MAO-B were examined by molecular docking, and it was found that the sulfonamide group binds and interacts with residues of the substrate cavity. 4-(2-Methyloxazol-4-yl)benzenesulfonamide showed no cytotoxic effect against human stromal bone cell line (HS-5) in the concentration range of 1–100 µmol. Thus, the new selective MAO-B inhibitor was identified, which may be used as the lead compound for the development of antiparkinsonian agents. [ABSTRACT FROM AUTHOR]

An ongoing challenge in the field of supercapacitors revolves around comprehending their failure mechanisms. The aging processes occurring at the electrode/electrolyte interphase of these devices are complex. Thus far, much attention has been directed toward examining the aging of electrodes, while fewer studies have been dedicated to the electrolyte's aging. This study aims to address this point and to gain a deeper understanding of the importance of individual decomposition products on the overall decomposition of the electrolytic solution of electric double‐layer capacitors. Therefore, the decomposition of the state‐of‐the‐art electrolyte 1 m solution of tetraethylammonium‐tetrafluoroborate in acetonitrile and that of the same electrolyte doped with compounds known to form during its aging, such as acetamide, 2,4,6‐trimethyl‐1,3,5‐triazine, and triethylamine has been investigated post‐mortem. The results of this study show that GC‐MS is a useful technique to interpret and understand the degradation processes taking place in the electrolytes of supercapacitors. [ABSTRACT FROM AUTHOR]