Nowadays, nanotechnology has been developed in various fields of treatment, including cancer treatment. Since the prevalence of different types of cancer has risen, and currently available cancer treatments such as chemotherapy and radiotherapy may cause serious side effects. In this regard, researchers have made considerable efforts to encourage the creation and make strides in treating this deadly disease. Meanwhile, nanotechnology has become widespread, and various nanomaterials, including nanoparticles, have been extensively used to transfer the drug to the targeted sites. Recently, many drug delivery systems have been developed based on nanoparticles, and various substances have been employed as drug stimulants or enhancers to improve the treatment effectiveness, stability, and safety of anticancer drugs. In this paper, the drug delivery capability of three new categories of carbon nanoparticles (i.e., Fullerenes, nanosheets, and Carbon Nano Tubes (CNTs)) was investigated by Molecular Dynamics (MD) simulation. Energy, Gyration Radius (Rg), Hydrogen bond (H-Bond), Radial Distribution Function (RDF), and Solvent Accessible Surface Area (SASA) analyses have been used to compare the studied nanoparticles. The Boron Carbon Nitride (BCN) nanosheet simulation exhibited the lowest drug particle Contact Area, the highest RDF, the most inferior reduction in the Rg, the highest number of H-Bonds, and the highest drug adsorption energy. Thus, BCN nanosheet was introduced as the best nanoparticle for drug delivery purposes.