Calculation of reactivity indices for benz(a)anthracene and benzo(a)pyrene and their approximative models of complex with enzyme epoxidase.
By theoretical methods of quantum mechanics an interaction between carcinogenic hydrocarbons -- benz(a)anthracene, benzo(a)pyrene -- and various groups simulating an effect of enzyme oxidase has been studied. If accord is to be achieved with formation of epoxides of these compounds in vivo according to the bay region theory (i. e. in A region) an interaction between the enzyme involving an electron-acceptor group and the bay region of hydrocarbon under simultaneous steric hindrance of the K region is necessary. Another possibility of obtaining the highest reactivity in the A region is to assume the formation of the radical cation as a first intermediate in the interaction with enzyme.
D001551:Benz(a)Anthracenes / Q000378:metabolism*; D001564:Benzo(a)pyrene; D001580:Benzopyrenes / Q000378:metabolism*; D001711:Biotransformation; D002273:Carcinogens / Q000378:metabolism*; D004988:Ethers, Cyclic / Q000378:metabolism; D008956:Models, Chemical; D010088:Oxidoreductases / Q000378:metabolism*
D001551:Benz(a)Anthracenes; D001580:Benzopyrenes; D002273:Carcinogens; D004988:Ethers, Cyclic; D001564:Benzo(a)pyrene; D010088:Oxidoreductases; C023111:epoxidase