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In recent time, carbon nanotubes (CNTs) have gained vital importance for pharmaceutical formulation scientist for delivering drugs and genes, owing to their excellent surface properties. For example, their aspect ratio is thought to be responsible for their excellent cell penetration aptitude; anisotropic conductivity/semi-conductivity along their axis is ideal for integration with nervous and muscular tissue; an ultrahigh surface area maximizes their ability to “talk” with biological matter; the hollow interior provides an enormous cargo-carrying capacity for drug delivery; and their exteriors are readily functionalized to permit tailoring of solubility and biological recognition. Despite their immense capabilities for the delivery of drugs, genes and other biomedically essential materials, there use is restricted primarily because of the severe toxicity. However, the reactive nature of the surface of the CNTs allowed attaching the guest molecules (drug, siRNA, and diagnostics) of interest which helps in increasing the biocompatibility of these novel nanocarriers. As per the need, CNTs can be modified with peptides, organic molecules, carbohydrates, polymers and used mainly for cancer targeting and tumor cell accumulation. This review expounds different functionalization strategies employed for CNTs that created new opportunities for scientists to improve the potential of delivered therapeutics.