Antioxidant potential of orientin: A combined experimental and DFT approach

摘要: Abstract The antioxidant activity of the bioactive fractions obtained from leaves Rhynchosia capitata is evaluated for its capacity to reduce ferric ions. In vitro antihemolytic analysis separated erythrocytes Wistar rat blood cells exhibits maximum inhibition value ethyl acetate (1202.55 ± 9.46) than ethanol fraction (424.57 ± 12.04). Gas and solvent phase studies structural molecular characteristics C-glycosyl flavonoid, orientin present in R. investigated through hydrogen atom transfer mechanism (HAT) using DFT/B3LYP/6-311G(d,p) level theory. Interestingly, intramolecular bonding formed between 3′-O 4′-H makes 3′-OH as active site which supported by bond dissociation energy values. computed values adiabatic ionization potential, electron affinity, hardness, softness, electronegativity electrophilic index indicate that possess good radical scavenging activity. this study, role electrostatic potential density distribution map predicting importance B-ring are analyzed reported. Spin radicals summing spin on rings A, B C. most system able a compared vitexin enthalpy follows order benzene > ethyl acetate > water.