Medical drug delivery analysis using molecular dynamics simulation of tomudex; thymidylate synthase inhibitor

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 molecular 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 arrangements show a significant decrease in molecular deformation, with a substantial decrease in MSD (0.872 Å 2 ) compared to unshielded configurations (2.39 Å 2 ). The elastic modulus (EM) and shear modulus (GM) of the DWCNT-shielded system are significantly higher (EM: 3.17×10 -2 GPa; GM: 4.76×10 -2 GPa) compared to the non-shielded system. This indicates an enhanced ability to resist volumetric and shear deformations. These findings open the door for more sophisticated nanobot-based drug delivery systems by proving that DWCNTs can successfully protect medications from mechanical stress, reducing structural disruption and improving stability. • The anticancer drug is modeled within seven layers of DWCNTs, providing a distinctive shielding configuration. • The shielded drug configuration exhibits a significant reduction in MSD (0.872 Å 2 ), compared to the non-shielded configuration (2.39 Å 2 ), indicating improved structural integrity. • The DWCNT-shielded system exhibits a 10.85-fold increase in elastic modulus (3.17×10 -2 GPa) and a 10.83-fold increase in shear modulus (4.76×10 -2 GPa) compared to the non-shielded system (3.17×10 -2 GPa for EM and 4.76×10 -2 GPa for GM). • DWCNTs effectively shield the drug, reducing deformation under mechanical stress.