Abstract
Energetics of several various steps of the metabolisation of arachidonate anion into prostacyclins are been calculated at the B3LYP/6-311++G(3df,3pd) level of theory in ideal gas and in THF or water as solvents.Results clearly showed that prostaglandin G2, resulting from enzymatic reactions of arachidonate anion with two molecules of dioxygen, is obtained after moderately exergonic processes (∼20 kcal mol−1 overall) and therefore is a very reactive compound. After the action of the peroxidase active site of the cyclooxygenase, prostaglandin H2 retains this high reactivity and the following isomerization steps giving rise to prostaglandin E2, thromboxane A2 and prostacyclin I2, are highly exergonic reactions (>35 kcal mol−1).
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