Drug delivery devices reduce drug molecule toxicity and nanostructure can be used to targeted drug delivery. A quantitative analysis of the interaction behavior of Gliadel (GL) with Ag/Au…SiO2 presented in this study in order to minimize drug molecule toxicity. The stabilized structure with the lowest energy conformer of GL in both the gas/water phases has been examined using potential energy surface (PES) analysis, after which the structure was optimized. In the reactivity study, silver/gold loaded silica nanocomposites formed by GL exhibit an increasing electrophilicity index, giving a characteristic to the systems. UV–Vis. analysis was studied to assess the excited state of the investigated complexes using time-dependent density function theory (TD-DFT) in both gas and water phases. The electron transfer within a molecule is determined by Frontier Molecular Orbitals, or FMOs. The charge distribution within the molecule was examined using a color-coded graphic representation of the molecular electrostatic potential (MEP) map. To the extent that to sort out whether a molecule was desirable for use as a medicine, the drug delivery procedure took into account its absorption, distribution, metabolism, and excretion (ADME) qualities. Finally, molecular docking with the selected proteins was examined using the complexes and pure.