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Registration Number

0215U001040, 0114U006522 , R & D reports

Title

Mutagenic tautomerisation of the Watson-Crick DNA base pairs via single proton transfer: quantum-chemical study

Head

Brovarets' Ol'ha Oleksandrivna,

Registration Date

14-01-2015

Organization

Institute of Molecular Biology and Genetics of NASU

Description

Aim of the investigation - to elucidate the molecular mechanisms of the DNA point mutations caused by the single proton transfer in Watson-Crick DNA base pairs, which play a major role in the mutagenesis, carcinogenesis and aging. Methods of investigation - novel quantum chemical methods at the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of theory both in vacuum approximation and in the surrounding environment with low polarity, and also the Bader's topological analysis of the electron density. As a result of the project implementation for the first time it was established new physico-chemical mechanisms of the spontaneous point mutations caused by the mutagenic tautomerisation via the single proton transfer in Watson-Crick DNA base pairs both in the isolated state and in slightly polar environment typical for the active center of the high-fidelity replicative DNA polymerase as the part of replisome. Obtained results allow clarify at the quantum-chemical level the reasons for asymmetry of point mutations, perform appropriate quantum-chemical interpretation of the existing experimental data and plan new "aiming" molecular biological experiments.

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Броварець Ольга Олександрівна
Говорун Дмитро Миколайович
Горб Леонід Григорович