Exploring the antioxidant activity of thiaflavan compounds: a quantum chemical study
Douniazed Hannachi, Nour El Houda Amrane, Lynda Merzoud, Henry Chermette
Abstract
Conceptual DFT tools (HAT, SPLET, SET-PT, aromaticity index,…) have been used to explore the antioxidant activity of thiaflavan compounds, and predict which derivate should be the best one.
Topics & Concepts
ChemistryQuantum chemicalAntioxidantAromaticityComputational chemistrySet (abstract data type)Index (typography)Organic chemistryStereochemistryMoleculeProgramming languageComputer scienceWorld Wide WebFree Radicals and AntioxidantsOrganic Chemistry Cycloaddition ReactionsComputational Drug Discovery Methods