RESUMEN
This study successfully synthesized zinc oxide nanorod needles (ZnO-NRNs) using an environmentally friendly method employing Cymbopogon Proximus extract. The resulting ZnO-NRNs exhibited exceptional physicochemical and structural properties, confirmed through various characterization techniques, including UV-Vis spectrophotometry, dynamic light scattering (DLS), transmission electron microscopy (TEM), X-ray diffraction (XRD), and energy-dispersive X-ray spectroscopy (EDX). The analysis revealed a hexagonal wurtzite structure with high crystallinity, a 3.6 eV band gap, and a notably blue-shifted absorption band. ZnO-NRNs showed impressive photocatalytic activity, degrading Rhodamine B dye by 97% under UV and visible sunlight, highlighting their photostability and reusability. This green synthesis process offers cost effectiveness and environmental sustainability for practical applications.
RESUMEN
Coming into the second year of the pandemic, the acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its variants continue to be a serious health hazard globally. A surge in the omicron wave, despite the discovery of the vaccines, has shifted the attention of research towards the discovery and use of bioactive compounds, being potential inhibitors of the viral structural proteins. The present study aimed at the green synthesis of zinc oxide (ZnO) nanoparticles with seed extracts of Nigella sativa and Pimpinella anisum-loaded nanostructured oil carriers (NLC)-using a mixture of olive and black seed essential oils. The synthesized ZnO NLC were extensively characterized. In addition, the constituent compounds in ZnO NLC were investigated as a potential inhibitor for the SARS-CoV-2 main protease (3CLpro or Mpro) where 27 bioactive constituents, along with ZnO in the nanostructure, were subjected to molecular docking studies. The resultant high-score compounds were further validated by molecular dynamics simulation. The study optimized the compounds dithymoquinone, δ-hederin, oleuropein, and zinc oxide with high docking energy scores (ranging from -7.9 to -9.9 kcal/mol). The RMSD and RMSF data that ensued also mirrored these results for the stability of proteins and ligands. RMSD and RMSF data showed no conformational change in the protein during the MD simulation. Histograms of every simulation trajectory explained the ligand properties and ligand-protein contacts. Nevertheless, further experimental investigations and validation of the selected candidates are imperative to take forward the applicability of the nanostructure as a potent inhibitor of COVID-19 (Coronavirus Disease 2019) for clinical trials.
