Complex drugs based on C60 fullerence and pyrrole derivatives are promising for the
development of antitumor and anti-inflammatory agents for use in targeted therapy, but
have little efficiency in the synthesis of such complexes and have virtually no stable synthesis products with fullerene. The stability of the nanocomplex based on [60] PCBA and
the intermediate compound based on “1H-pyrrole-2,5-dione” effective for the synthesis
of targeted therapeutic agents was investigated by means of numerical calculations. The
application of quantum-chemical methods in the Gaussian package establishes the stability of the nanocomplex at human body temperatures, the possibility of using such
complexes for further study of the therapeutic properties of the individual components
of the decomposition products of the nanocomplex.