Vol. 5, Issue 1, Part A (2023)

CNTs are promising nano-carriers for both drugs as well as biomolecules. This study possesses in-depth knowledge and understanding of carbon nanotubes both for their pharmaco-toxicological properties in drug molecule, it is essential to recommended for routine clinical use in the form of drug delivery carriers in the diagnosis and treatments of many diseases. The surface modified or functionalized Carbon nanotubes (CNTs) can be used for different purposes like improving solubility, carrying various therapeutic, and targeting agents. The functionalization of CNTs can be done via covalent or noncovalent bonding. The Density functional theory calculations are very much helpful to understand the effects on covalently binding of drug molecule with functionalized carbon nanotubes and fullerenes. The present review focus on the structural stability of drug molecule and adsorption behaviour of molecules over various types of CNTs. In addition, progress in carbon nanotube technology may well lead to better insights into biological and physical chemistry processes through theoretical calculations. This will make it possible to find drug molecules more compatible with carbon nanotube to facilitate in medical field.