Interaction of DNA nucleotide bases with anticancer drug ThioTEPA: molecular docking and quantum-mechanical analysis

Abstract

Using modern methods of molecular docking­, quantum chemistry and quantum theory of atoms­ in molecules the interaction of anticancer drug ThioTEPA­ with isolated nucleotide bases and deoxy­ribonucleosidemonophosphates of DNA has been studied. Physical properties and some trends of binding­ have been established for the complexes of “nucleotide base + ThioTEPA” and “deoxyribonucleosidemonophosphate + ThioTEPA” types. It has been shown that strong hydrogen bonds of NH•••N type are the key factor responsible for high selectivi­ty of binding of ThioTEPA to the guanine-containing­ units of the DNA.

Keywords

• deoxyribonucleosidemonophosphates
• nucleotide bases
• ThioTEPA