The safe and effective delivery of anticancer drug molecules (e.g., doxorubicin [DOX]) into target sites is of great significance in cancer therapy. Recently, considerable attention has been devoted to non-covalently functionalized graphene as a potential anticancer delivery material. Herein, molecular dynamics simulations were performed to investigate the interaction mechanism between DOX and chitosan-decorated graphene with atomic details at the molecular level. The results demonstrated that the controllable loading and release of DOX by chitosan-decorated graphene may be achieved by adjusting the solution pH (the protonation state of chitosan) and the concentration of both DOX and chitosan molecules. In particular, the bare surface of graphene can be controlled by the aggregation and dispersion of chitosan, which further affects the adsorption and release of DOX molecules.

将抗癌药物分子（例如阿霉素[DOX]）安全有效地递送至靶位在癌症治疗中具有重要意义。近来，相当大的注意力已经集中于非共价官能化的石墨烯作为潜在的抗癌递送材料。本文中，进行了分子动力学模拟，以研究DOX和壳聚糖修饰的石墨烯之间的相互作用机理，并在分子水平上进行了原子详细描述。结果表明，通过调节溶液的pH值（壳聚糖的质子化状态）以及DOX和壳聚糖分子的浓度，可以实现壳聚糖修饰的石墨烯对DOX的可控负载和释放。特别地，可以通过壳聚糖的聚集和分散来控制石墨烯的裸露表面，