Molecular dynamic simulations on anticancer drug delivery using RGD tripeptide carrier

Herein, the capacity of nanocomposite systems composed of RGD tripeptide carrier, functionalized fullerene (XC60) nanocage to deliver cyclophosphamide (CP) anticancer drug was examined by molecular dynamics (MD) simulations to find the most suitable drug delivery system (DDS). Cyclophosphamide is an antineoplastic alkylating anticancer prodrug and a potent immunosuppressant belonging to the phosphoramide family that is used for the treatment of chronic lymphocytic leukemia, lymphomas, osteogenic and soft tissue sarcomas along with solid tumors. The free volume (FV) and fractional free volume (FFV) values were increased by adding functionalized C60 species into the cells so that the greatest FV and FFV were measured for the RGD-10H2PO4-C60-CP-FA system. The FFV values were greater for the RGD-XC60-CP-FA nanocomposites compared to those of the RGD-XC60-CP systems. The mean square displacement (MSD) and diffusion coefficient were decreased by introducing functionalized C60 species to both of the RGD-XC60-CP and RGD-XC60-CP-FA cells so that the smallest diffusion coefficient (0.028×10–5 cm2/s) was achieved for the RGD-10H2PO4-C60-CP-FA confirming the drug diffusion in this cell would be the most controlled/sustained which could allow the most effective drug delivery.

کلیدواژه ها:

Molecular dynamics simulations ، cyclophosphamide anticancer drug ، mean square displacement ، RGD tripeptide carrier ، drug delivery