Abstract

One of the most promising applications of nanotechnology is in the field of target-specific delivery of medications and nano-biosensors utilizing carbon nanotubes (CNTs). Because of their distinctive features, carbon nanotubes (CNTs) have attracted much interest from scientists lately. The crucial characteristics of CNTs used in the medical industry include their diminutive size, lightweight, high surface area-to-volume ratio, and affinity to restrain substances. Despite some CNT deficiencies, they are not dispersible in various aqueous solvents and biological media, so it is very difficult to develop an efficient drug delivery system with them. Functionalization could thereby increase their biocompatibility and solubility. The many forms of functionalization procedures, including non- covalent, covalent, defect modification, and encapsulation, are important. The covalent and noncovalent drug adsorption on the external surface of functionalized carbon nanotubes (fCNTs) could be investigated using quantum chemical calculations. For the evolution of any new drug delivery system, we need to understand the system's basic nature, properties, and methods of preparation. An effective method for analyzing drug delivery systems is quantum computing. Researchers are urged to apply computational approaches such as quantum mechanics (QM), molecular dynamics (MD) simulation studies, and computer-aided molecular design (CAD) tools to provide a suitable low-cost method for this optimization. Various computational simulation approaches determined the behavior of nanostructures of CNTs, how drugs are delivered, the significance of maintaining a balance between therapeutic effectiveness and cytotoxicity, and how nanomaterials interact with cell membranes. The creation of CNT-based nano-biosensors will benefit from the knowledge gained from the quantum computational calculations that were carried out. The interaction between CNT and the biomolecule was investigated using the density f...