Cancer pathogenesis is driven by genetic mutations and epigenetic alterations that disrupt core cellular processes, including cell cycle regulation, apoptosis, and differentiation. Deciphering these mechanisms is critical for the development of targeted therapies. This study utilizes Density Functional Theory (DFT) simulations to assess the efficacy of pristine and doped (M = Fe, Zn, N) carbon nanotubes (CNTs) as nanocarriers for the chemotherapeutic agent ifosfamide. Owing to their high surface area, chemical stability, and modifiable surfaces, CNTs represent promising platforms for drug adsorption and controlled release. Quantum molecular descriptors were calculated for the ifosfamide-CNT complexes. The adsorption process was determined to be spontaneous and exothermic. Transition metal-doped CNT systems (Fe-CNT-Ifo and Zn-CNT-Ifo) exhibited significantly higher adsorption energies compared to the pristine CNT, whereas N-doping did not improve the adsorption strength. An increase in dipole moment following drug adsorption suggests enhanced solubility in aqueous media. Analyses of Frontier Molecular Orbitals (HOMO-LUMO) and Natural Bond Orbitals (NBO) corroborated that doping facilitates efficient charge transfer from the drug molecule to the nanotube
