This paper presents results of new potential carriers of alkylating groups through the blood-brain barrier (BBB) to further purposeful synthesis of new anticancer drugs for the treatment of brain tumors. As a potential nanocarriers there were selected γ-aminobutyric acid, D-aspartic acid and L-tryptophan. Modeling structures were performed using bis(2-chlorethyl)amino, 3,3-dimethyltrias-1-en-1-yl, bis(aziridin-1-yl)phosphoryl and methanesulfonyloxy groups. Assessing potential biological activity obtained structures were performed using the program PASS 11 Professional. The data show a high probability of the existence of antitumor activity (brain cancer) structures containing bis(2-chloroethyl)amino and bis(aziridin-1-yl)phosphoryl group, indicating that the use of these amino acids as possible carriers of alkylating groups through BBB.
