Bioactive nanomaterials, namely, gallium oxyhydroxide GaO(OH), also surface-conjugated GaO(OH) with a giant sugar molecule β-cyclodextrin (CD), have been prepared through a simple wet chemical route such that the same could be suitably used in biomedical diagnostics as well as therapeutic applications. Several physical methods were used for their characterization: powder X-ray diffraction pattern of GaO(OH) NPs for their grain size determination, optical spectroscopic absorption (UV-vis and FT-IR), and fluorescence properties of these NPs to ascertain surface conjugation and also their wide band-gap properties. Besides these, morphological properties of these NPs were studied by transmission electron microscopic (TEM) investigation, justifying the elemental constitution through energy dispersive X-ray analysis (EDX). Further, biological cellular uptake of these nanoparticles have been demonstrated on cancerous HeLa cells and reported with total fetal effect after 72 h, with CD templated GaO(OH) nanoparticles, a fact that has not been reported so far.