Pregled bibliografske jedinice broj: 940309
Thermodynamics of 2H+/2e- Free Radical Scavenging Mechanisms of 3-(4-Hydroxy-3- methoxyphenyl)propanoic Acid
Thermodynamics of 2H+/2e- Free Radical Scavenging Mechanisms of 3-(4-Hydroxy-3- methoxyphenyl)propanoic Acid // SEECCM 2017 Fourth South-East European Conference on Computational Mechanics 3-4th July 2017 Kragujevac BOOK OF PROCEEDINGS / Kojić, Miloš ; Papadrakakis, Manolis ; Filipović, Nenad (ur.).
Kragujevac, 2018. str. 334-345 (predavanje, međunarodna recenzija, cjeloviti rad (in extenso), znanstveni)
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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
Radovi u zbornicima skupova, cjeloviti rad (in extenso), znanstveni
Izvornik
SEECCM 2017 Fourth South-East European Conference on Computational Mechanics 3-4th July 2017 Kragujevac BOOK OF PROCEEDINGS
/ Kojić, Miloš ; Papadrakakis, Manolis ; Filipović, Nenad - Kragujevac, 2018, 334-345
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
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
