Proceedings of the Symposium on Chemoinformatics
38th Symposium on Chemoinformatics, Tokyo
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Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan

Oral Session
Theoretical study on many-body effect of interactions between nucleobases in B-DNA
*Kengo Miyamoto, Misako Aida
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Keywords: B-DNA, DFT, Møller-Plesset method, 8-oxoguanine, stacking interaction
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Pages 70-71

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Abstract
Interactions between nucleobases in DNA-duplex play an important role in biological systems. In particular, the stacking interactions and many-body effects of interactions between nucleobases depend greatly on the base sequences. Guanine (G) changes into 8-oxoguanine (8OG) after the oxidation. 8OG can take either keto or enol forms by keto-enol tautomerization. The hydrogen bonding pattern of 8OG(enol) is different from that of 8OG(keto). In other words, 8OG(enol) can pair with Thymine (T). Thus, 8OG can form 8OG(keto)-C pair and 8OG(enol)-T pair by keto-enol tautomerization. Experimentally, it has been reported that the probability of point mutation from G to A becomes higher when G changes into 8OG. In this study, we construct B-DNA model including not only Watson-Crick base pairs but also 8OG(keto)-C and 8OG(enol)-T pairs. Then, we discuss many-body effects of the interactions between nucleobases in B-DNA and the induction of point mutation from G to A.
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