Worldwide, cancer is the second most common cause of death. Chemotherapy and other traditional cancer treatments have toxicities that affect normal cells in addition to their intended targets, necessitating the development of novel techniques for more effective cell-specific targeting. The use of nanomaterials as chemical biology tools in cancer theranostics has been thoroughly investigated and researched. Nanoparticles (NPs) and ligands combine to form nanoconstructs, which have the ability to transport loaded cargo to the intended site of action. For the creation of nanoconstructs that may be used for both therapeutic and diagnostic reasons, a variety of nanoparticulate platforms have been used. The main purpose of nanoconstructs is to get beyond the drawbacks of cancer treatments, which include toxicity, nonspecific medication distribution, and uncontrolled release rate. Nanoconstructs are made specifically to target the required spot and remove obstacles that prevent their proper deployment for the intended benefit. Because of their vast surface area and capacity to functionalize with a variety of biosubstrates, including aptamers, antibodies, DNA, and RNA, nanoparticles can encapsulate a huge number of molecules and aid in theragnostic action. In contrast to nanoparticles created using conventional methods, biologically derived nanomaterials are thought to offer advantages in terms of cost, simplicity of manufacture, and lower toxicity. In general, nanoconstructs have many advantages, but they also have many drawbacks. Therefore, computational modeling techniques and artificial intelligence/machine learning procedures are being investigated to address these issues. Consequently, distribution modes for nanoconstructs are more appropriately categorized as autonomous and nonautonomous kinds rather than as actively or passively targeted systems. This chapter highlights the uses of smart nanomaterials (such as organic nanoparticles (NPs), inorganic NPs, and carbon-based NPs) and provides an overview of several approaches in cancer theragnostic.