Uniaxial-Strain Effects in the Paclitaxel Drug Molecule Adsorption on Nitrogen-Doped Graphene

Abstract

It has been recently investigated [A. Azizi and S. Ebrahimi, Nano 9, 1450088 (2004).] the Paclitaxel (PTX) anticancer drug molecule adsorption on nitrogen doped graphene (NG). However, the surface strain effect on adsorption is not considered in the literature. In this study, using molecular dynamics (MD) simulation, we show that the PTX molecule adsorption can be tuned by exploiting the rippling effect of the strained NG. The dependence of the nitrogen concentration in the presence of ripples on the surface, arising due to thermal fluctuations, is examined. We have also considered the connection between the average distance of PTX from NG surface and the maximum induced deformation on the surface structure. It is demonstrated that the average distance of PTX from NG is increased with increasing the strain until a critical value is reached, and then it has remained almost constant. To this end, the dependence of the degree of ripple-type distortion of the surface on the PTX adsorption is investigated.