Carbon nanotubes (CNTs) have attracted substantial research interest in biomedical sciences and bionanotechnology, rendered from its unique structure, electronic, mechanical, and optical properties. Despite the diverse potential applications, the integration of CNTs in biomedical research is one of the most challenging areas where nanotubes fall under much scrutiny. Pristine nanotubes are highly hydrophobic, and non-dispersible in most of the common aqueous and organic solvents and to render nanotubes biocompatible, functionalization is one of the key prerequisites. In this regard, covalent and noncovalent functionalization are the two widely adopted approaches for co-tethering biologically active molecules on the CNTs. Likewise, the hollow cavity of the nanotube facilitates in the endohedral encapsulation of biomolecules, peptides, DNA oligonucleotides, and proteins, thereby retaining the physiological attributes of the biological molecules. The chapter focuses on the emerging approaches to the functionalization of single-wall CNTs (SWCNTs) and the potential application of functionalized SWCNTs in tuberculosis and cancer chemotherapy using state-of-the-art density functional theory, molecular docking and molecular dynamics simulation methods. means 'to write'. Graphene an acronym for the 2D layered graphite, is the mother of all carbon materials [1], as a graphene sheet can be wrapped to form 0D fullerenes, rolled to form 1D nanotubes, or stacked to form 3D graphite as depicted in Figure 1. The unearthing of "groundbreaking experiments regarding the two-dimensional material graphene" by Geim and Novoselov in 2010, heralded graphene as the next generation carbon material [2].CNTs are hexagonally arranged, honey-combed lattice of carbon atoms formed by the rolling of graphene into seamless cylindrical structures (see Figure 2a). Nanotubes like graphene have a high diameter to length ratio (aspect ratio) [3] and demonstrate high electrical, mechanical, and thermal conductivity along with structural stability [4][5][6][7]. CNTs are broadly classified as single-wall CNTs (SWCNTs) and multi-wall CNTs (MWCNTs). The SWCNT comprise of a single graphene sheet, with diameter ~ 0.5-1.5 nm and length of ~100 μm [8], while MWCNT is formed from the co-axial stacking of SWCNTs, with diameter ~1.4-100 nm, length between 1 nm-μm, and internuclear distance of 0.3-0.4 nm between the co-axial tubes. The representation of a zigzag (m = 0), armchair (n = m), and chiral (n ≠ m) nanotube is depicted in Figure 2b-d.The (n, m) indices render remarkable electronic properties to the CNTs [9] and the sp 2 hybridization along the tubular axis makes it chemically inert by nature. Figure 1. Formation of SWCNT, fullerene and graphite from a single graphene monolayer.