Abstract
Recently, nanostructures have become popular as carriers in drug delivery system due to their smaller particle sizes, drug molecule protection, and slow and controllable release of drugs. This study aims to investigate the effects of the mechanical properties and thermal conditions on the spontaneous adsorption of doxorubicin (DOX) molecules into the inside and onto the surface of carbon nanotubes (CNTs) by using quantum calculations and molecular dynamic simulations. First, Natural Bond Orbital (NBO) method was used to obtain the electrical charges of atoms in an aqueous solution. Secondly, molecular dynamic simulations (MD) were used to investigate 10 different systems with different properties. Based on the obtained results, it was suggested that doxorubicin molecules were spontaneously adsorbed toward CNT. By analyzing and comparing the variations of Van der Waals (VdW), electrostatic energies (EL), number of contacts between the drug molecules and CNTs and radial distribution function it was found that the variations of mechanical properties of CNTs, as well as the temperature conditions of environment, significantly affected the efficiency of spontaneous adsorption of doxorubicin toward the surface and inside CNTs.