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Computational chemistry approach based on density functional theory (DFT) was utilized to investigate the interaction, adsorption behaviour, electronic and structural properties of nanostructured complexes formed by 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoic acid (CPB) and all carbon fullerene nanocage, (C24NC), boron functionalized carbon nanocage (C24NC@B@CPB), carboxylate functionalized (C24NC@COOH@CPB), amino functionalized (C24NC@NH2@CPB), and hydroxy functionalized (C24NC@OH@CPB) nanostructured materials. To understand effectively the interaction of the drug and surface, topological analysis was conducted via the atoms in molecule (quantum theory of atoms in molecules) and noncovalent interaction approach. Electronic properties such as quantum chemical descriptors, natural bond orbital and nonlinear optics are equally considered and reported. All computations were achieved at the B3LYP-D3 and ωB97XD levels of theory with the 6-311++G(d, p) basis set. The results indicate that the adsorption energy of CPB on C24NC and its functionalized derivatives are in the range of −0.52 to 2.89 eV indicating that physisorption and chemisorption mechanism are prevalent mechanisms of adsorption. C23B@CPB, C24OH@CPB, and C24NH2@CPB were observed to possess the best characteristics to be considered as transport vehicles for CPB due to their strong adsorption nature (chemisorption) and solubility in solution. [ABSTRACT FROM AUTHOR]