Naslov
Assessment of antioxidant potential of selected heterocyclic compounds with coumarin core

Autori
Gotal, Elena ; Amić, Ana

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

Izvornik
3rd Mini symposium of medicinal and pharmaceutical section / Zagreb, Fidelta, 2019 / - , 2019, 7-7

Skup
3. Mini simpozij Sekcije za medicinsku i farmaceutsku kemiju

Mjesto i datum
Zagreb, Hrvatska, 12.11.2019

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
coumarin ; antioxidants ; oxadiazole ; PM7 ; HAT ; ET-PT

Sažetak
Coumarin (2H-1-benzopyran-2-one, 2H-chromen-2- one, 1, 2-benzopyrone) and coumarin derivatives are bioactive phytochemicals that have an important role in the development of anticoagulant, anti-inflammatory, anti-HIV, anticancer and antiviral drugs. Additionally, hydroxycoumarins are very powerful antioxidants that successfully scavenge reactive oxygen species and prevent radical induced biological damage and oxidative stress. The antioxidant potential of 51 heterocyclic compounds containing coumarin core was investigated theoretically. Reaction enthalpies related to two mechanisms of free radical scavenging were calculated. Studied mechanism were hydrogen atom transfer mechanism (HAT) and electron transfer followed by proton transfer mechanism (ET-PT). Calculations were performed using MOPAC2012 COSMO PM7. Cleavage of O–H and N–H bonds was studied. The effect of the position of the hydroxyl group, as well as other functional groups, on the antioxidant activity was examined. Based on obtained results, compounds containing one or more OH– groups exhibit higher radical scavenging properties.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA