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Daoudi, Henda
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article
High-efficiency photocatalytic degradation of antibiotics and molecular docking study to treat the omicron variant of COVID-19 infection using biosynthesized ZnO@Fe<sub>3</sub>O<sub>4</sub> nanocomposites
Abstract
<jats:title>Abstract</jats:title><jats:p>In this study, ZnO@Fe<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> nanocomposite (NC) was synthesized using a green synthesis method with <jats:italic>Mentha pulegium</jats:italic> leaf extract. Characterization techniques such as UV–vis, FTIR, SEM, TGA, and XRD were employed to confirm the formation of ZnO@Fe<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> NC and thermogravimetric analysis to evaluate the breakdown of NC in the presence of heat. XRD analysis showed a crystallite size of about 25.59 nm and SEM images of ZnO@Fe<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> NC revealed spherical-shaped agglomerated particles. The optical bandgap energy of the ZnO@Fe<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> NC was estimated to be 2.51 eV for direct bandgap and 1.57 eV for allowable indirect bandgap. Photocatalytic activity of the ZnO@Fe<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> NC was evaluated for the degradation of Amoxicillin, Cephalexin, and Metronidazole antibiotics under sunlight irradiation, showing degradation efficiencies of 71%, 69%, and 99%, respectively, suggesting the potential of ZnO@Fe<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> NC for removal of antibiotics from waterways. First-principles theory was employed to establish the adsorption energy (E<jats:sub>ad</jats:sub>) of the antibiotic species, including Amoxicillin, Cephalexin, and Metronidazole, on the surface of ZnO@Fe<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> nanocomposite, which was found to be −8.064, −8.791, and −21.385 eV, respectively, indicating strong adsorption. Furthermore, molecular docking studies were conducted to upgrade Fe<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> nanoparticles to ZnO@Fe<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> NC to enhance composite efficiency. Leveraging the FDA-approved use of Fe<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> nanoparticles and their known antiviral activity, our docking experiment demonstrated promising results in the interaction between ZnO@Fe<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> nanocomposite and the spike protein receptor-binding domain of SARS-CoV-2 S Omicron. These findings suggest that ZnO@Fe<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> nanocomposite could potentially inhibit virus attachment to host cell receptors more stably, providing a promising avenue for further exploration in developing effective medications against SARS-CoV-2.</jats:p>