Pregled bibliografske jedinice broj: 1226264
MACTANAMIDE AND LARICIRESINOL AS RADICAL SCAVENGERS AND Fe2+ ION CHELATORS – A DFT STUDY
MACTANAMIDE AND LARICIRESINOL AS RADICAL SCAVENGERS AND Fe2+ ION CHELATORS – A DFT STUDY // 16th International Conference on Fundamental and Applied Aspects of Physical Chemistry BOOK OF ABSTRACTS
Beograd, Srbija, 2022. str. 28-28 (pozvano predavanje, međunarodna recenzija, sažetak, znanstveni)
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Naslov
MACTANAMIDE AND LARICIRESINOL AS RADICAL SCAVENGERS
AND Fe2+ ION CHELATORS – A DFT STUDY
Autori
Amić, Ana
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
16th International Conference on Fundamental and Applied Aspects of Physical Chemistry BOOK OF ABSTRACTS
/ - , 2022, 28-28
Skup
16th International Conference on Fundamental and Applied Aspects of Physical Chemistry
Mjesto i datum
Beograd, Srbija, 26.09.2022. - 30.09.2022
Vrsta sudjelovanja
Pozvano predavanje
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
mactanamide ; lariciresinol ; kinetics ; DFT
Sažetak
Two natural polyphenols, mactanamide (MA), isolated from marine fungi, and lariciresinol (LA), one of the main active ingredients in many traditional medicinal plants, were studied in silico in order to understand their radical scavenging potency. A DFT based kinetic estimation of •OOH radical scavenging potency of MA and LA was performed. Calculations were performed by using Gaussian 09 program package. For geometry optimizations and frequency calculations, the M05-2X functional and the 6- 311++G(d, p) basis set were used. The influence of pentyl ethanoate and water was calculated using SMD solvation model. For calculations regarding rate constants of studied reactions, Eyringpy program was used. Kinetic analysis indicates that MA and LA have nearly equal action via PCET mechanism in lipid media. Also, kinetic analysis indicates O−H bond breaking as much faster than C−H bond breaking. Contribution of C−H bond breaking is negligible in comparison with O−H bond breaking, contrary to recent claims. Predicted potency of both compounds is not able to protect biological molecules from oxidative damage in lipid media. In other words, in lipid media MA and LA have no potential to suppress •OOH radical damage. However, in aqueous media, scavenging potency of phenoxide anions of MA and LA via SET mechanism is much higher and may contribute to protection of lipids, proteins and DNA from •OOH radical damage. Also, phenoxide anions of MA and LA in water have potential to chelate catalytic Fe2+ ion. In this way, they may contribute to suppressing formation of •OH radicals via Fenton-type reactions. Direct radical scavenging and metal chelation could be rarely operative in vivo because of MA and LA presumed mostly very low achievable concentrations in systemic circulation.
Izvorni jezik
Hrvatski
Znanstvena područja
Kemija
