5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies.

A potential new drug to treat SARS-CoV-2 infections and chloroquine analogue, 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol (DD1) has been here synthesized and characterized by FT-IR, 1H-NMR, 13C-NMR, ultraviolet-visible, ESI-MS and single-crystal X-ray diffraction. DD1 was optimized in gas phase, aqueous and DMSO solutions using hybrid B3LYP/6-311++G(d,p) method. Comparisons between experimental and theoretical infrared spectra, 1H and 13C NMR chemical shifts and electronic spectrum in DMSO solution evidence good concordances. Higher solvation energy was observed in aqueous solution than in DMSO, showing in aqueous solution a higher value than antiviral brincidofovir and chloroquine. on Bond orders, atomic charges and topological studies suggest that imidazole ring play a very important role in the properties of DD1. NBO and AIM analyses support the intra-molecular O15-H16•••N17 bonds of DD1 in the three media. Low gap value supports the higher reactivity of DD1 than chloroquine justified by the higher electrophilicity and low nucleophilicity. Complete vibrational assignments of DD1 in gas phase and aqueous solution are reported together with the scaled force constants. In addition, better intermolecular interactions were observed by Hirshfeld surface analysis. Finally, the molecular docking mechanism between DD1 ligand and COVID-19/6WCF and COVID-19/6Y84 receptors were studied to explore the binding modes of these compounds at the active sites. Molecular docking results have shown that the DD1 molecule can be considered as a potential agent against COVID-19/6Y84-6WCF receptors.

Comparison of ITO and ZnO ternary glassy composites in terms of radiation shielding properties by Monte Carlo N-particle transport code and BXCOM.

In the present study, radiation shielding properties of two glassy composite materials that are widely used in electronics, photovoltaic applications, and sensor technology, were investigated in the photon energy range from 15 keV to 15 MeV. The materials chosen were (ITO)/V2O5/B2O3 and ZnO/V2O5/B2O3 including various concentrations of B2O3. Radiation interaction was simulated and shielding parameters calculated by means of the MCNP and BXCOM codes. More specifically, buildup factors, effective electron density ([Formula: see text]) and effective atomic number ([Formula: see text]) were calculated with BXCOM, while mass attenuation coefficients ([Formula: see text]), half-value layer (HVL) and tenth-value layer (TVL) values were calculated with MCNP. The results were compared with those obtained with the WinXCOM code, for validation. Acceptable and preferable results were obtained for both composites as alternative to other glassy shielding materials. The composite including ITO showed better shielding properties than the composite including ZnO. In terms of radiation shielding, both composites turned out to be better than concrete and close to lead.