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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 24, Number 4
JKCSEZ 24(4)
August 20, 1980 

Application of Molecular Orbital Theory to Biological chemistry (Ⅱ). Interactions of Chemical Carcinogens with DNA Bases

분자궤도론의 생물화학에의 응용 (제2보). 발암물질과 DNA 염기와의 상호작용
Ho-Soon Kim, Yoon-Yul Park, Byung-Kak Park

김호순, 박윤열, 박병각
발암물질과 DNA 염기쌍간의 분자착물형성에서 가능성있는 배치(orientation)를 결정하였다. 아데닌-티민 염기쌍에서는 티민쪽에서, 구아닌-시토신 염기쌍에서는 구아닌쪽에서 분자착물을 형성한다.

The interactions of chemical carcinogens, such as polycyclic aromatic hydrocarbons, dimethylaminoazobenzene (DAB) and its derivatives and heterocyclic compounds with tissue components, especially with deoxyribonucleic acid (DNA), were examined by means of simple Huckel method. Assuming that the formations of a loose molecular complex between the carcinogens and the tissue components are the first step of chemical carcinogenesis, the most proble orientation between the chemical carcinogens and adenine-thymine (A=T) pair or guanine-cytosine (G≡C) pair is determined. It has been found that, in the case of the formation of molecular complex between chemical carcinogens and A=T pair, the two atoms of K-region of the carcinogens and the atom of L-region in the proximity of their K-region are combined correspondingly with C-l' carbon atom in the sugar that is attached to thymine, N-1 nitrogen atom and C-5 carbon atom in the thymine part of A=T pair, while, in the case of that between the carcinogens and G≡C pair, the above three atoms of the carcinogens are combined correspondingly with C-8 carbon atom, N-9 nitrogen atom and N-3 nitrogen atom in the guanine part of G≡C pair.

280 - 287
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