Molecular Dynamics Simulations of Docetaxel Adsorption on Graphene Quantum Dots Surface Modified by PEG-b-PLA Copolymers

Cancer is associated with a high level of morbidity and mortality, and has a significant economic burden on health care systems around the world in almost all countries due to poor living and nutritional conditions. In recent years, with the development of nanomaterials, research into the drug delivery system has become a new field of cancer treatment. With increasing interest, much research has been obtained on carbon-based nanomaterials (CBNs); however, their use has been limited, due to their impact on human health and the environment. The scientific community has turned its research efforts towards developing new methods of producing CBN. In this work, by utilizing theoretical methods, including molecular dynamics simulation, graphene quantum dots (GQD) oxide was selected as a carbon-based nanocarriers, and the efficiency and loading of the anticancer drug docetaxel (DTX) onto GQD oxide surfaces in the presence and in the absence of a PEG-b-PLA copolymer, as a surface modifier, were investigated. According to the results and analyzes performed (total energy, potential energy, and RMSD), it can be seen that the two systems have good stability. In addition, it was determined that the presence of the copolymer at the interface of GQD oxide delays the adsorption of the drug at first; but then, in time, both the DTX adsorption and solubility are increased.