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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 24, Number 3
JKCSEZ 24(3)
June 20, 1980 

Application of Molecular Orbital Theory to Biological Chemistry (Ⅰ). Correlation between the Electronic State of Chemical Carcinogens and their Carcinogenicity

분자궤도론의 현물화학에의 응용 (제1보). 화학발암물질의 전자상태와 발암성과의 상관관계
Byung-Kak Park

화학발암물질인 축합탄화수소, 헤테로고리화합물 그리고 디메틸아미노아조벤젠 및 그의 유도체들의 전자상태를 HMO로 조사하고 그들의 발암활성을 논의하였다. K-영역의 두 원자와 그의 이웃한 L-영역의 원자들의 친핵반응의 프론티어 전자밀도의 합의 값이 0.5 이상인 화합물들은 발암활성에 있어서 실험결과와 일치함을 알았다. 따라서 K-영역과 L-영역이 발암작용의 첫단계로서 화학발암물질과 생체성분과의 결합이 얻어진다는 것이 보고되어 있는 분자착물의 형성에 중요한 역할을 한다고 생각한다.

The electronic states of chemical carcinogens such as polycyclic aromatic hydrocarbons, heterocyclic compounds and dimethylaminoazobenzene (DAB) and its derivatives were examined and discussed for their carcinogenicity by means of simple Huckel method.The compounds which are 0.5 or more in the value of the sum of frontier electron density for nucleophilic reaction of the two atoms of K-region and that of the atom of L-region in the proximity of K-region were found to be agreed well with experimental results for carcinogenic activity. It is therefore suggested that both the K-region and the L-region play an important role in the formation of the molecular complex which was shown to be obtained in the combination of chemical carcinogen with cellular component in the first step of carcinogenesis.

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