Quantum Chemical Study on the Cytochrome P-450-Catalyzed Hydroxylation of 1, 2, 3, 4-Tetrahydronaphthalene and Indane
キーワード:
interaction energy
1981 年 29 巻 2 号 p. 293-300
詳細
1981 年 29 巻 2 号 p. 293-300
A quantum chemical method for prediction of the specific atom of 1, 2, 3, 4-tetrahydronaphthalene or indane at which hydroxylation will occur most easily in liver microsomes is presented. The interaction energy changes of a binary system composed of the hydrocarbon and O2 caused by changes of the mutual spatial arrangement between the hydrocarbon and O2 were calculated by the CNDO/2 method. The theoretical predictions were found to coincide very well with the reported experimental results.
