Theoretical Studies on Mechanisms of Prostanoid Biosyntheses

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In this study, we conducted quantum chemical calculations for model reaction mechanisms of prostanoid formation reactions, which are important in biochemistry and pharmaceutical sciences. Whereas prostaglandin D_2/E_2 biosyntheses pass through two possible nucleophilic mechanisms, thromboxane and prostacyclin syntheses go through radical intermediate formation and single electron transfer. The single electron transfer step can be rationally explained by molecular orbital theory.