Nanotechnology has tremendous advantages in many areas of scientific as well as clinical research. The development of nanoparticles (NPs) that can efficiently deliver drugs specifically to the cancer cells can help reduce normal cells toxicity and co-morbidities. Cancer can be treated by exploiting the unique physiochemical of the NPs, and modulating their surface modifications using ligands which further could be used as drug cargo vehicles. To enhance biocompatibility and drug delivery towards the target site, various modifications can be included to modify the surface of the NPs, such as carbohydrates, dendrimers, DNA, RNA, siRNA, drugs, and other ligands. These ligand-coated NPs have potential applications in the field of biomedical research, including diagnosis, contrast agents for molecular and clinical imaging (Magnetic Resonance Imaging (MRI), Computed tomography (CT), positron emission tomography (PET)), as cargo vehicles for drugs, increasing the blood circulation half-life, and blood detoxification. Further, the conjugation of anti-cancer drugs to the NPs can be efficiently used to target the cancer disease. This review highlights some of the features and surface modification strategies of the NPs, such as an iron oxide (IO), liposomes (LP)-based NPs, and polymer-based NPs, which show their effectiveness as cargo agents for cancer therapeutics.