In the era of increasing the effectiveness of treatment methods and drugs used in modern neuro-oncology, the targeted delivery of diagnostic and medicinal substances to the tumor is of great importance. The aim of the work is to study in silico optimal and rational approaches to the creation of nanocontainers for targeted drug delivery. Here we present the results of DFT simulation of the molecular and electronic structure, as well as possible mechanisms for the formation of water-soluble conjugate of the cytotoxic drug cisplatin (cis-[Pt(NH3)2Cl2]) and fullerenol (C60(OH)24). The calculations were performed using the DFT/CAM-B3LYP/cc-pvdz/LanL2DZ(Pt) level of theory. Polarizable Continuum Model (PCM) was used for solvent phase calculations. From the results of the calculation of structural parameters and electronic structure for the C60(OH)24 - cisplatin conjugate, was concluded that in the aqueous solution stable hydrogen bonds are formed between the molecules of fullerenol and cisplatin. Biological activity descriptors were calculated, which showed that the conjugate has a higher reactivity than the cisplatin molecule.