Based on the quantum-chemical method of molecular orbitals, implemented in the Gaussian 09w software package, a method of modelling nanocomplexes for creation of antitumour and anti-inflammatory medicines is
developed. The object of study is a complex of C60 fullerene and antitumour agent 1-(4-C1-benzyl)-3-C1-4-(CF3
-phenylamino)-1H-pyrrole-2,5-
dione (abbreviated as MI-1). Each detached part, C60 and MI-1, has a therapeutic effect. The main antitumour and anti-inflammatory action relies
on MI-1 compound. It is found that the nanocomplex of C60 fullerene with
MI-1 is stable at human-body temperature. The nanocomplex is able to
serve as a vehicle of medicines to the tumour tissue and dissociate in the
tumour due to its low pH (higher acidity) compared to healthy tissue and
exhibit therapeutic properties of individual components.