Synthesis and characterization of pristine CuO and Mg/CuO nanostructures for their anti-breast cancer and photocatalytic degradation applications: Experimental and DFT investigations

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The present manuscript emphasizes the versatility of Mg-doped CuO nanostructures for environmental remediation (photocatalytic degradation of pollutants) and biomedical applications (anticancer activity) thus highlighting their potential impact in addressing societal and health challenges. The primary focus of the manuscript is the synthesis, characterization, and applications of Mg-doped CuO nanostructures. In order to meet this purpose, pure and Mg doped CuO nanostructures were synthesized using the solid-state reaction method and ball milling techniques. To characterize the prepared samples, X-ray diffraction, transmission electron microscopy, UV-Visible, photoluminescence, and Raman spectroscopy techniques were utilized. A profusion of structural defects and the reduction in crystallite size have been observed in CuO nanomaterial’s due to the dopant's complete incorporation into the CuO lattice. Additionally, the band gap of CuO has been observed to decrease as a result of Mg doping. Density functional theory was employed to simulate the effect of Mg on the properties of CuO. The efficiency of photocatalytic degradation aided by sunlight against methylene blue increased from 50.8 % to 89.5 %. MCF-7, a cell line representing human breast adenocarcinoma, was utilized to assess the cytotoxicity of Mg/CuO samples. CuO nanoparticles enriched with Mg are viable biocompatible anti-cancer agents and prospective photocatalyst for the removal of environmental pollutants from aqueous solutions, according to the findings of this study.