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

摘要

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.