Coronene-based quantum dots for the delivery of the doxorubicin anticancer drug: a computational study

Abstract

Coronene-based quantum dots have theoretically been investigated as potential carriers for the loading and controlled release of the doxorubicin (DOX) drug. Density functional theory calculations were performed to explore the role of oxygen and amine functional groups, as well as the effect of the size on the drug delivery performance of quantum dot carriers. To this end, five coronene-based carriers with different sizes and functional groups were selected for the delivery of the DOX drug. The enthalpy changes indicate that the adsorption of DOX over the examined coronenes is energetically favorable. The mechanistic details and the nature of the DOX–carrier interactions have been surveyed by non-covalent interactions and energy decomposition analyses. Moreover, charge decomposition analysis has also been utilized to investigate the electron transfer among the fragments during complex formation. After the DOX adsorption, simultaneous quenching and a red-shift in the fluorescence spectrum of the carriers imply that the designed drug delivery systems can be tracked by fluorescence imaging. We have also studied the release of the drug by a stimulus such as pH gradient or negative charge injection. The sensitivity of the DOX/carrier toward charge and pH is promising for developing efficient tumor-targeting drug delivery.