Carbon nanotubes (CNT) as a new class of nano-materials hold great potential for various biomedical applications. Owing to their unusual properties, carbon nanotubes have been extensively employed in electronics, nanotechnology and optics, among others. In spite of the great potential of carbon nanotubes in various domains of biomedicine, ineffcient dispersion in aqueous solutions and biological activities in vivo are still disputable. One important and feasible route in a struggle to overcome these obstacles is modification of CNTs with organic compounds and polymers, which have been widely studied and play a crucial role in biological and biomedical fields, particularly in the cancer therapy. This review focuses on the breakthrough of the recently used methods to functionalize onto the surface of carbon nanotubes with multiple chemical species in order to produce anticancer drug delivery systems for biomedical applications.