Flavones' and Flavonols' Antiradical Structure-Activity Relationship-A Quantum Chemical Study.

ABSTRACT: Flavonoids are known for their antiradical capacity, and this ability is strongly structure-dependent. In this research, the activity of flavones and flavonols in a water solvent was studied with the density functional theory methods. These included examination of flavonoids' molecular and radical structures with natural bonding orbitals analysis, spin density analysis and frontier molecular orbitals theory. Calculations of determinants were performed: specific, for the three possible mechanisms of action-hydrogen atom transfer (HAT), electron transfer-proton transfer (ETPT) and sequential proton loss electron transfer (SPLET); and the unspecific-reorganization enthalpy (RE) and hydrogen abstraction enthalpy (HAE). Intramolecular hydrogen bonding, catechol moiety activity and the probabili

SUBMITTER: Spiegel M 

PROVIDER: S-EPMC7346117 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature