Naslov
Thermodynamics of 2H+/2e- Free Radical Scavenging Mechanisms of 3-(4-Hydroxy-3- Methoxyphenyl)Propanoic Acid

Autori
Amić, Ana ; Marković, Zoran ; Dimitrić Marković, Jasmina ; Jeremić, Svetlana ; Lučić, Bono ; Amić, Dragan

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
4th South-East European Conference on Computational Mechanics : Book of Abstracts / - Kragujevac, 2017, 25-25

ISBN
978-86-921243-0-3

Skup
4th South-East European Conference on Computational Mechanics

Mjesto i datum
Kragujevac, Srbija, 03.07.2017. - 04.07.2017

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
3-(4-hydroxy-3-methoxyphenyl)propanoic acid ; guaiacyl moiety ; carboxyl group ; HAT ; ET-PT ; SPLET

Sažetak
The thermodynamic preference of different free radical scavenging mechanisms of 3-(4-hydroxy- 3-methoxyphenyl)propanoic acid (HMPPA), a colon catabolite of dietary (poly)phenols, was studied using density functional theory. The role of guaiacyl moiety and carboxyl group of HMPPA in double (2H+/2e-) processes of inactivation of free radicals was theoretically investigated in polar and nonpolar media using Gaussian 09 software package. Obtained results indicate that HMPPA possesses potential for inactivating free radicals of different characteristics (HO•, HOO•, CH3O•, CH3OO•, PhO•, Cl3COO• etc.) via double hydrogen atom transfer (dHAT) and double sequential proton loss electron transfer (dSPLET) mechanisms. Concentration of HMPPA in serum may reach very low micromolar values and may contribute to health benefits associated with regular intake of polyphenol- rich diet by direct scavenging of reactive oxygen species.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA