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The emergence of drug-resistant viruses and novel strains necessitates the rapid development of novel antiviral therapies. This need was particularly demanding during the COVID-19 pandemic. While de novo drug development is a time-consuming process, repurposing existing approved medications offers a more expedient approach. In our prior in silico screening of the DrugBank database, fidaxomicin emerged as a potential SARS-CoV-2 papain-like protease inhibitor. This study extends those findings by investigating fidaxomicin's antiviral properties in vitro. Our results support further exploration of fidaxomicin as a therapeutic candidate against SARS-CoV-2, given its promising in vitro antiviral activity and favorable safety profile.

This article focuses on comparing the characteristics of cotton fabric dyed with Diospyros mollis extract (DME) solution and that of cotton fabric dyed with the reactive dye. The parameters of the cotton fabric after dyeing with both types of dyes were assessed, including color strength (K/S), structural morphology, infrared spectrum, antibacterial properties, UV resistance, color fastness to washing, rubbing, light, moisture absorption, breathability, and wastewater indices. The obtained results show that the K/S value of cotton fabric dyed with DME solution is slightly lower than that of cotton fabric dyed with the reactive dye, 18.52 and 19.36, respectively. The cotton fabric dyed with the reactive dye does not exhibit antibacterial activity against Escherichia coli and Staphylococcus aureus, whereas the antibacterial effectiveness against these bacteria for cotton fabric dyed with DME solution is 99.99 %. The UV protection capability of cotton fabric dyed with DME solution is superior to cotton fabric dyed with the reactive dye. The BOD/COD ratio of wastewater from the dyeing process with DME is higher than that of the reactive dye, with values of 0.70 and 0.32, respectively. The findings of this study indicate the superior ability of using DME solution as compared to the reactive dye, which is promising as a natural dye for fabric in medical applications.

This study presents the synthesis of TiO₂-graphene nanocomposites with varying mass ratios of graphene (2.5, 5, 10, 20 wt. %) using a facile and cost-effective hydrothermal approach. By integrating TiO₂ nanoparticles with graphene, a nanomaterial characterized by a two-dimensional structure, unique electrical conductivity and high specific surface area, the resulting hybrid material shows promise for application in supercapacitors. The nanocomposite specimens were characterized by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, Raman microscopy, field-emission scanning electron microscopy (FESEM), and transmission electron microscopy (TEM). Additionally, supercapacitive properties were investigated using a three-electrode setup by cyclic voltammetry (CV), galvanostatic charge-discharge (GCD) and electrochemical impedance spectroscopy (EIS) tests. Notably, the TiO₂-20 wt. % rGO nanocomposite exhibited the highest specific capacitance of 624 F/g at 2 A/g, showcasing superior electrochemical performance. This specimen indicated a high rate capability and cyclic stability (93 % retention after 2000 cycles). Its remarkable energy density and power density of this sample designate it as a strong contender for practical supercapacitor applications.

In this work we have derived the parameters of an AMOEBA-like polarizable forcefield for electrolytes based on tetramethoxy and tetraethoxy-glyoxal acetals, and propylene carbonate. The resulting forcefield has been validated using both ab-initio data and the experimental properties of the fluids. Using molecular dynamics simulations, we have investigated the structural features and the solvation properties of both the neat liquids and of the corresponding 1 M LiTFSI electrolytes at the molecular level. We present a detailed analysis of the Li ion solvation shells, of their structure and highlight the different behavior of the solvents in terms of their molecular structure and coordinating features.

A selective direct arylation of the different Csp2-H bonds of imidazo[2,1-b]thiazole with (hetero) aryl halides can be achieved simply by switching from a palladium catalyst system to the use of stoichiometric amounts of copper. The observed selectivity, also rationalized by DFT calculations, can be explained by a change in the mechanistic pathways between electrophilic palladation and base-promoted C-H metalation.

In this study five different complexes of Cu(II) were synthesized for the purpose of environmentally notorious mercury sensing and preliminary biological screening. Pyridine-2,6-dicarboxylic acid (also known as dipicolinic acid, and abbreviated as H₂DPA), 3-phenyl pyrazole (3-ppz), 4-iodo-1H-pyrazole (4-ipz), 4-nitropyrazole (4-npz), 4-bromopyrazole (4-bpz), and 4-chloropyrazole (4-cpz) were chosen as potential ligands. The synthesized complexes labelled as 1-5, namely [Cu(DPA)(3-ppz)], [Cu(DPA)(4-ipz)], [Cu(DPA)(4-npz)], [Cu(DPA)(4-bpz)], [Cu(DPA)(4-cpz)], were proposed based on spectroscopic data (FTIR, TGA, and UV-visible spectroscopy). These complexes feature C=O functionalities that are not involved in coordination and may be used for further applications. The isolated complexes were utilized for detecting Hg(II) ions in water samples. Various concentrations of Hg(II) ions were prepared for detection purposes, and changes in absorption concerning complexes 1-5 were determined using UV-Visible spectroscopy. It was found that complexes 3 and 4 exhibit efficient sensing abilities towards Hg(II) ions. The antibacterial activities of complexes 1-5 were assessed against S. typhi and E. coli. The complexes 1 and 3 displayed good antibacterial activities against S. typhi (13.67, and 13.56 mm, respectively) while complexes 1, 2 and 4 were found to be efficient against E. coli (11.6, 12.66, 11.31 mm, respectively). The absorption maxima of 2,2-diphenyl-1-picryhydrazyl (DPPH) at 517 nm, considerably shifted upon addition of complexes 1-5. The results reveal that the complexes possess potential free radical scavenging abilities.

According to old theories of sweetness, the perception of sweet substances is closely linked to the arrangement of atoms within them. To assess the validity of these theories, we conducted an analysis of the structure of the artificial sweetener dulcin for the first time, utilizing microwave spectroscopy and a laser ablation source. These techniques have enabled the identification of two conformers, which are stabilized by an intramolecular hydrogen bond between the amino group and the phenyl ring. The observed conformations were examined in light of the Shallenberger-Acree-Kier molecular theory of sweet taste, and they align with the hypothesized criteria. Furthermore, the study illustrates how conformational relaxation can alter the equilibrium conformational distribution, resulting in the absence of certain conformers in the conformational landscape.

We report on the synthesis of two new threaded BODIPYs 5 and 6 in good yields using boron as a gathering atom and a macrocycle with a 2,2'-biphenol unit. In addition to usual techniques, they were characterized by X-ray crystallography. Their electrochemical and optical properties were investigated. In particular, both compounds are highly emissive with photoluminescence quantum yields of 54 and 81 % respectively. In addition, they both show a high photostability.

The hydrogen evolution reaction (HER) in alkaline electrolytes using transition metal dichalcogenides is a research area that is not tapped into. Alkaline HER ( ${2H}_{2}O+2e^{-}\to H_2+{OH}^{-}$ ) is harder to achieve relative to acidic HER ( $H^{+}+2e^{-}\to H_2$ ), this is attributed to the additional water dissociation step that occurs in basic HER to generate H⁺ ions. In fact, for most catalysts, their HER activity decreases tremendously when the electrolyte is changed from acidic to basic conditions. Platinum dichalcogenides, PtX₂ (X=S, Se, Te), are an interesting member of transition metal dichalcogenides (TMDs) as these show an immense hybridization of the Pt d orbitals and chalcogen p orbitals because of closely correlated orbital energies. The trend in electronic properties of these materials changes drastically as the chalcogen is changed, with PtS₂ reported to exhibit semi-conductor properties, PtSe₂ is semi-metallic or semi-conductive, depending on the number of layers, while PtTe₂ is metallic. The effect of varying the chalcogen atom on the HER activity of Pt dichalcogenides will be studied. Pt dichalcogenides have previously been prepared by direct high-temperature chalcogen deposition of Pt substrate and evaluated as electrocatalysts for HER in H₂SO₄. The previously employed synthesis procedures for PtX₂ limit these compounds' mass production and post-synthesis treatment. In this study, we demonstrated, for the first time the preparation of PtSe₂ and PtTe₂ by colloidal synthesis. Colloidal synthesis offers the possibility of large-scale synthesis of materials and affords the employment of the colloids at various concentrations in ink formulation. The electrochemical HER results acquired in 1 M KOH indicate that PtTe₂ has a superior HER catalytic activity to PtSe₂. A potential of 108 mV for PtTe₂ and 161 mV for PtSe₂ is required to produce a current density of -10 mA cm^-2 from these catalysts. PtTe₂ has a low Tafel slope of 79 mVdec^-1, indicating faster HER kinetics on PtTe₂. Nonetheless, the stability of these catalysts in an alkaline medium needs to be improved to re

This review introduces the synthetic organic chemical value of α-bromocarbonyl compounds with tertiary carbons. This α-bromocarbonyl compound with a tertiary carbon has been used primarily only as a radical initiator in atom transfer radical polymerization (ATRP) reactions. However, with the recent development of photo-radical reactions (around 2010), research on the use of α-bromocarbonyl compounds as tertiary alkyl radical precursors became popular (around 2012). As more examples were reported, α-bromocarbonyl compounds were studied not only as radicals but also for their applications in organometallic and ionic reactions. That is, α-bromocarbonyl compounds act as nucleophiles as well as electrophiles. The carbonyl group of α-bromocarbonyl compounds is also attractive because it allows the skeleton to be converted after the reaction, and it is being applied to total synthesis. In our survey until 2022, α-bromocarbonyl compounds can be used to perform a full range of reactions necessary for organic synthesis, including multi-component reactions, cross-coupling, substitution, cyclization, rearrangement, stereospecific reactions, asymmetric reactions. α-Bromocarbonyl compounds have created a new trend in tertiary alkylation, which until then had limited reaction patterns in organic synthesis. This review focuses on how α-bromocarbonyl compounds can be used in synthetic organic chemistry.