Understanding co-loading of doxorubicin and camptothecin on graphene and folic acid-conjugated graphene for targeting drug delivery: classical MD simulation and DFT calculation

The surface modification ability is one of the remarkable characters of graphene (G) nanosheet. Based on this strategy, G surface is modified with folic acid (FA) to improve the targeting delivery of chemotherapy agents. The dual delivery strategy for the transport of doxorubicin (DOX) and camptothecin (CPT) by using G and folic acid functionalized G nanocarriers is examined. The density functional theory (DFT) and molecular dynamics (MD) simulation are employed to gain a deep insight into the nature of the drug and the carrier interactions. The obtained results indicate that the drug molecules spontaneously move toward the carriers and form stable complexes. In the graphene-based systems, the drug molecules form strong pi-pi interactions with the carrier surface. It is found that the FA functionalization of G (FA-G) not only improves targeting effect but also reinforces drug-carrier interaction. Furthermore, the MD and DFT results show that interaction of DOX molecules with G and FA-G is stronger than CPT. We believe that the results obtained from this study can be helpful to improve the drug effectiveness in cancer treatment. Communicated by Ramaswamy H. Sarma