Naslov
Free Radical Scavenging Potency of 3- Hydroxyphenylacetic Acid: A DFT Study

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

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

Izvornik
IEEE BIBE 2015 / - , 2015, 78-78

Skup
15th IEEE International Conference on BioInformatics and BioEngineering

Mjesto i datum
Beograd, Srbija, 02.11.2015. - 04.11.2015

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
quercetin ; 3-HPA ; free radical scavenging ; DFT

Sažetak
3-Hydroxyphenylacetic acid (3-HPA) is one of colon microbial metabolites of flavonoids produced in high concentrations (approx. 300 µM). In this work potency of direct inactivating of selected set of free radicals by 3-HPA was computationally investigated. All calculations were carried out using M05-2X functional with 6-311++G(d, p) basis set with the SMD solvation model. Thermodynamics of three radical scavenging mechanisms were studied considering electronic properties of 3- HPA and scavenged free radicals. On the basis of obtained results it can be safety predicted that 3-HPA is able to at least in situ effectively scavenge free radicals of different nature, thus contributing to protection from diseases mediated by oxidative stress.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA