The prime focus of this investigation is to determine which morphology of magnesium oxide (MgO) is nontoxic and accumulates in sufficient quantity to a human brain cellular/tissue model. Thus, nanostructured MgO was synthesized from a coprecipitation technique involving twin synthetic protocols and the resulting product was characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), size distribution histogram, Fourier-transform infrared spectroscopy (FTIR), and X-ray diffraction (XRD) analysis and elemental composition was confirmed by EDX analysis. They were tested for selective antigen response in a human brain cancer model through biodistribution, biotoxicity via MTT assay, and tissue morphology. In addition, the MRI compatibility of MgO nanostructures and immunofluorescence studies were investigated on nanoconjugates with different immunoglobulins in the brain section. The results indicated that MgO had some degree of bindings with the antigens. These results led to the empirical modeling of MgO nanomaterials towards toxicity in cancer cells by analyzing the statistical data obtained by experiments. All these results are providing new rational strategy with the concept of MgO for MRI and PTT/PDT.