Abstract:
:In this study, the structural and antioxidant behavior of the three lichen-derived natural compounds such as atranorin (AT), evernic acid (EV) and diffractaic acid (DF) has been investigated in the gas and water phase using both B3LYP and M06-2X functional level of density functional theory (DFT) with two different basis sets 6-31+G (d, p) and 6-311++G (d, p). The intramolecular H-bonds (IHB) strength, aromaticity and noncovalent interactions (NCI) have been computed with the help of the quantum theory of atoms in molecules (QTAIM). This calculation gives major structural characteristics that indirectly influence the antioxidant behavior of the investigated compounds. The spin density (SD) delocalization of the unpaired electron is found to be the main stabilizing factor of neutral and cationic radical species. The main mechanisms, recommended in the literature, for the antioxidant action of polyphenols as radical scavengers such as hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET), were examined. The result shows that the HAT and SPLET mechanism are the most conceivable one for the antioxidant action of this class of compounds in gas and water phase respectively. Preference of SPLET over HAT in water phase is due to the significantly lower value of proton affinity (PA) compared to the bond dissociation enthalpy (BDE) value. This study reveals that O2-H3, O9-H26 and O4-H45 respectively are the most favored site of AT, EV and DF for homolytic as well as heterolytic OH bond breaking.
journal_name
Comput Biol Chemjournal_title
Computational biology and chemistryauthors
Shameera Ahamed TK,Rajan VK,Sabira K,Muraleedharan Kdoi
10.1016/j.compbiolchem.2019.03.009subject
Has Abstractpub_date
2019-06-01 00:00:00pages
66-78eissn
1476-9271issn
1476-928Xpii
S1476-9271(18)30627-3journal_volume
80pub_type
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