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Journal archive > 2014 > N 2 March-April

INTERACTION OF DNA NUCLEOTIDE BASES WITH ANTICANCER DRUG ThioTEPA:
MOLECULAR DOCKING AND QUANTUM-MECHANICAL ANALYSIS

A. I. Samtsevich1, L. A. Bulavin1, L. F. Sukhodub2, T. Yu. Nikolaienko1

1Taras Shevchenko Kyiv National University, Ukraine;

2Sumy State University, Ministry of Education and Science of Ukraine;

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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.

Key words: ThioTEPA, nucleotide bases, deoxyribonucleosidemonophosphates.

The original article in Ukrainian is available for download in PDF format.

© The Ukrainian Biochemical Journal