Abstract

MEDINA, Manuel E.  and  TRIGOS, Ángel. On the Pro-oxidant Activity of Curcumin in Lipid Media: A Theoretical Study. J. Mex. Chem. Soc [online]. 2022, vol.66, n.3, pp.362-370.  Epub Apr 10, 2023. ISSN 1870-249X.  https://doi.org/10.29356/jmcs.v66i3.1727.

In the scientific literature can be found experimental evidence on the pro-oxidant capacity of curcumin through its photosensitizer property; it has been related to biological activities such as the antibacterial and antitumor observed in this molecule; however, the pro-oxidant evidence, little is known about the reaction mechanism involved in the photosensitizing property of curcumin. Thus, it was carried out a study on the photosensitizer capacity of curcumin in lipid media employs the density functional theory. The thermodynamic results showed the remarkable capacity of curcumin to reduce itself through the single electron transfer mechanisms. The kinetic results showed that mechanism type II is the main mechanism, and it showed a total reaction rate constant calculated of 1.69 x 1010 M-1 s-1 on the photosensitizer capacity of curcumin in lipid media. The reactions related to the mechanism type I was not feasible; hence, these reactions were not contributed to the photosensitizer capacity of curcumin in lipid media. Finally, these results support the idea that the curcumin in lipid media is a pro-oxidant molecule capable of generating the 1O2 molecule and, consequently, could cause oxidative damage through the photooxidative reactions.

Keywords : Oxidative stress; kinetic; DFT; curcumin; pro-oxidant.

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