In this research work, we created and modeled a unique drug protection mechanism employing double-walled carbon nanotubes (DWCNTs) to improve medication stability and delivery efficiency. The research involved the investigation anticancer medication’s shielding of the ZD1694 within seven layers of DWCNTs using mo- lecular dynamics simulations. We aim to investigate the protective effect of DWCNTs by comparing how drug activity is influenced in shielded and non-shielded configurations under mechanical pressure from a gold-tip. The analysis involves computing key structural properties, such as the radial distribution function (RDF) and mean squared displacement (MSD), to evaluate spatial atomic organization and particle mobility. Shielded arrange- ments show a significant decrease in molecular deformation, with a substantial decrease in MSD (0.872 Å2)
