A Theoretical Study of the cis-syn Cytosine-containing Pyrimidine Dimers in the Gase Phase and a Water Cluster and a Tautomer-Bypass Mechanism for the Origin of UV-induced Mutations

• Autorzy: Danilov V. , Leś A. , Alderfer J. L.
• Języki publikacji: EN

Abstrakty

EN

A quantum mechanical study of cis-syn cyclobutane cytosine-containing photodimers including the normal and rare tautomeric forms of bases has been performed using the ab initio method at HF/6-31G(d,p), MP2(fc)//HF/6-31G(d,p) and MP2(fc)/6-31G(d,p) levels. It is predicted that in the gas phase all photodimers containing the rare imino form of cytosine are more stable than those containing its normal form. The Monte Carlo study of the hydration for cytosine-consisting dimers showed that the dimer containing the imino form of cytosine is stabilized by water cluster more than that containing its amino forms. As a result, the imino form of cytosine in the cytosine-containing dimer directs the incorporation of adenine in the complementary strand during replicative bypass. Data obtained point to the cytosine tautomerism as a possible mechanism for the origin of UV-induced mutation.

Słowa kluczowe

EN

photodimers; tautomerism; UV-mutagenesis; Hartree-Fock; MP2; Monte Carlo calculations

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2001
• Tom: Vol. 75, nr 7
• Strony: 1039--1049
• Opis fizyczny: Bibliogr. 29 poz., rys.

Twórcy

autor

Danilov V.

• Institute of Molecular Biology and Genetics, The National Academy of Sciences of Ukraine, 150 Zabolotny St., Kiev-143, 03143, Ukraine

autor

Leś A.

• Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland

autor

Alderfer J. L.

• Roswell Park Cancer Institute, Buffalo, N.Y. 14263 U.S.A.

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