Pregled bibliografske jedinice broj: 965453
The role of catechol moiety in free radical scavenging by simple hydroxybenzoic acids
The role of catechol moiety in free radical scavenging by simple hydroxybenzoic acids // XII Conference of Chemists, Technologists and Ecologists of the Republic of Srpska - Book of Abstracts and Conference Program / Malinović, Borislav (ur.).
Banja Luka, 2018. str. 24-24 (poster, međunarodna recenzija, sažetak, znanstveni)
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Naslov
The role of catechol moiety in free radical scavenging by simple hydroxybenzoic acids
Autori
Amić, Ana ; Marković, Zoran ; Dimitrić Marković, Jasmina M. ; Đorović, Jelena ; Jeremić, Svetlana ; Milenković, Dejan
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
XII Conference of Chemists, Technologists and Ecologists of the Republic of Srpska - Book of Abstracts and Conference Program
/ Malinović, Borislav - Banja Luka, 2018, 24-24
ISBN
978-99938-54-72-2
Skup
XII International Conference of Chemists, Technologists and Ecologists of the Republic of Srpska
Mjesto i datum
Teslić, Bosna i Hercegovina, 02.11.2018. - 03.11.2018
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
free radical scavenging ; DFT ; dHAT ; dSPLET
Sažetak
Numerous epidemiological studies have shown that beneficial health effects of diets rich in fruits and vegetables are due to their flavonoid content. However, low bioavailability of flavonoids suggests that their bioactivity could be associated with their colonic metabolites, present in circulation at higher concentrations. Majority of ingested flavonoids undergo colonic metabolism resulting in a common set of simpler hydroxybenzoic acids and phenols. One of their structural motifs is catechol moiety, commonly present in many natural dietary products that exert cancer chemopreventive effects. Free radical scavenging potency of several simple hydroxybenzoic acids was studied in silico employing DFT approach as implemented in Gaussian 09 package. Geometry optimizations and frequency calculations were carried out using the M06-2X/6-311++G(d, p) level of theory, in conjunction with the SMD solvation model. Two mechanisms of radical scavenging reaction were considered – double hydrogen atom transfer (dHAT) and double sequential proton loss electron transfer (dSPLET). Obtained thermodynamic results indicate that all studied hydroxybenzoic acids possess high free radical scavenging potency and are able to deactivate various radicals. Second HAT and SPLET processes have been estimated to be less energy demanding than the first ones.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
