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Pyrazolones derivatives are known for their pharmaceutical and therapeutic activities. In this regard, some new pyrazolone derivatives have been synthesized using cyclocondensation, nucleophilic substitution, and alkylation reactions. Their corresponding structures were elucidated using X-ray diffraction and NMR spectroscopic techniques. The experimental spectral data were compared with the predicted ones obtained at the B3LYP/6-311++G(d,p) level of theory. Geometrical parameters and chemical shifts are relatively well reproduced with correlation coefficients higher than 90%. The intercontacts in crystal units were investigated by the analysis of their corresponding Hirshfeld surfaces and fingerprint maps, which reveal that the major contacts are found for H...H intercontacts. Finally, the inhibition efficiency of the novel pyrazolone derivatives as SARS-CoV-2 Mpro is estimated by determining their binding affinities into the binding site of SARS-CoV-2 Mpro. The docking results reveal that the current pyrazolone derivatives may act as potent inhibitors of SARS-CoV-2 Mpro and that their inhibition efficiency may be strongly influenced by the substituted functional groups of pyrazolone moiety. Synthesis of new 4-Substituted Pyrazolone derivatives Good correlations are obtained between the spectra and X-ray data with the predicted ones. Hirshfeld surface analysis is used to analyze intermolecular interaction. 3D molecular structure is characterized using x-Ray and spectroscopic techniques. Interactions for of the newly synthesized compounds 2b, 3b, 3a, and 4 docked SARS-CoV-2 Mpro/PDB: 6LU7-A chain protein. [ABSTRACT FROM AUTHOR]

Over the past years, Ag2O as an emerging photocatalyst has attracted extensive attention toward the removal of hazardous dye from aqueous media under visible light. However, Ag2O suffers from major drawbacks such as low stability under sunlight irradiation and high recombination rate of photogenerated electron–hole pairs. In this study, to resolve this problem, a novel nanocomposite-based zeolite clay was successfully prepared using an eco-friendly and economical approach. The nanocomposite Zeolite@Ag2O (Zeo@Ag2O) was characterized by X-ray diffraction, scanning electron microscopy, energy dispersive X-ray analysis Fourier transform infrared spectroscopy, Brunauer, Emmett, and Teller surface area method and UV–Vis diffuse reflectance spectroscopy. The obtained nanocomposite exhibited high photocatalytic efficiency for the removal of hazardous Rhodamine B dye from aqueous solution under visible light and the removal rate reached about 100%. Thus, the enhanced photocatalytic activity could be due to the better adsorption ability onto Zeo@Ag2O nanocomposite surface and the high effective separation of photogenerated electron–hole pairs. Also, the obtained results show that both holes (h +) and hydroxyl radicals (HO°) play an important role in RhB degradation over the synthesized nanocomposite. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title compound, C10H12N4O2S, contains two molecules differing slightly in the orientations of the methyl groups. In the crystal, a sandwich-type structure extending parallel to the ab plane is formed by weak C--H· · ·O and C--H· · ·N hydrogen bonds together with slipped π-stacking interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H· · ·H (43.5%), H· · ·O/O· · ·H (17.9%) and H· · ·N/N· · ·H (17.4%) interactions. The molecular structure optimized by density functional theory (DFT) at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined structure in the solid state. Further calculations include the HOMO-LUMO energies and molecular electrostatic potential (MEP) surfaces. [ABSTRACT FROM AUTHOR]

Chemical modification of chitosanwas successfully carried out using 2,3-dihydroxy-benzaldehyde by a chemical condensation reaction. Fourier transform infrared (FTIR), Scanning electron microscopy (SEM), Brunauer–Emmett–Teller (BET) surface area,Thermal gravimetric analysis (TGA), and X-Ray Diffraction methods were performed for characterization of the chitosan-derived Schiff base adsorbent material. The prepared adsorbent's efficiency in removing Rhodamine B dye from aqueous solution was explored, and experimental data were analyzed using isothermal and kinetic models. The BET surface area of chemically modified chitosan was greatly enhanced 125.8 m2g−1 with mesoporous characteristics. The maximum uptake was recorded at pH 8, while the maximum removal capacity was 233.4 mg g−1(25°C). The kinetic data were better fitted using nonlinear pseudo-first-order. [ABSTRACT FROM AUTHOR]