AUTHOR=Parise Angela , De Simone Bruna Clara , Marino Tiziana , Toscano Marirosa , Russo Nino 

TITLE=Quantum Mechanical Predictions of the Antioxidant Capability of Moracin C Isomers

JOURNAL=Frontiers in Chemistry

VOLUME=Volume 9 - 2021

YEAR=2021

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2021.666647

DOI=10.3389/fchem.2021.666647

ISSN=2296-2646

ABSTRACT=Antioxidant capability of moracin C and iso-moracin C isomers against the OOH free radical was studied by using density functional theory by using the M06-2X exchange-correlation functional coupled with the all electron 6-311++G(d,p) basis set. Different reaction mechanisms (HAT, SET, RAF ) were taken into account considering water- and lipid-like environments. Rate constants were obtained employing the conventional transition state theory. Results show as in water solvent, for both the isomers, the scavenging activity mainly occurs throughout a radical addition mechanism, while in lipid-like environment the radical addition process is favored for iso-moracin C while both redox and non-redox type reactions can equally occurs for moracin C. For the study in water solvent the relative pKa’s and the deprotonation paths at physiological pH were predicted