Quantum Chemical Study on the Cytochrome P-450-Catalyzed Hydroxylation of 1, 2, 3, 4-Tetrahydronaphthalene and Indane

Abstract

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.