Puupehenone Essay

The redox potential of Puupehedienone/puupehenone couple was calculated at the DFT- B3LYP/6-311G(d,P) level of theory in conjugation with Polarizable Continuum Model (PCM). The calculated value of redox potential relative to SHE was -0.37V. This study may helps to design the inhibitors of different Lipoxygenases.
Key words: Puupehenone, Density functional theory, Redox potential Lipoxygenases are non-heme iron containing oxidative enzymes, occurring in a number of plants and animals [1, 2]. These enzymes catalyze oxygenation of naturally occurring poly-unsaturated fatty acids (PUFAs) such as arachidonic acid and linoleic acid [3]. More importantly, lipoxygenases are involved in the regulation of inflammatory responses that can promote human disease. For example, human

To get ∆G0 from computation, the following thermodynamic cycle (scheme 2) is used. This thermodynamic cycle involved all the species in the reaction (1) from gas to solution phase. Using this thermodynamic cycle, ∆G0 (total) can be written as
∆G0 (total) = ∆G0 (g) +∆G0 (solv, PH2) -∆G0 (solv, P) - 2∆G0 (solv, H+) (3) 3 ∆G0 (total)
P (aq) + 2H+ (aq) + 2e → PH2 (aq) ∆G0 (solv,P) ↑ ∆G0 (solv,2H+)↑ ↑∆G0 (solv,PH2)
P (g) + 2H+ (g) + 2e → PH2 (g) ∆G0