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

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 est...

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Bibliographic Details
Published in:Ukrainian biochemical journal 2014-03, Vol.86 (2), p.50-59
Main Authors: Samtsevych, A I, Bulavin, L A, Sukhodub, L F, Nikolaienko, T Iu
Format: Article
Language:eng ; ukr
Subjects:
Adenine - chemistry
Antineoplastic Agents, Alkylating - chemistry
Cytosine - chemistry
deoxyribonucleosidemonophosphates
DNA - chemistry
Guanine - chemistry
Humans
Hydrogen Bonding
Molecular Docking Simulation
nucleotide bases
Nucleotides - chemistry
Quantum Theory
Solutions
Thermodynamics
ThioTEPA
Thiotepa - chemistry
Thymine - chemistry
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Summary: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.
ISSN:2409-4943
2413-5003
DOI:10.15407/ubj86.02.050