The study aims at a deep insight into the structure–antioxidant activity relationship.
X-ray analysis of β-CD inclusion complexes with four major green tea epicatechins.
Structure of the β-CD–EGCG complex is deduced from a full-geometry DFT optimization.
Elevated activity is attributed to a common host–guest stabilization scheme.
The DPPH scavenging activity order is β-CD–EGCG > β-CD–ECG > β-CD–EGC ≈ β-CD–EC.