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This study aims to synthesize a guest-host complex derived from rutin (Rut) and β-cyclodextrin (β-CD) (denoted as [Rut⊂β-CD]). The obtained substance was characterized by the FT-IR and DSC methods, signifying the formation of an inclusion complex between Rut and β-CD. Complex formation increased the antioxidant activity of rutin corresponding to the decrease of EC 50 values from 1.547 × 10 -5 mol L -1 to 1.227 × 10 -5 mol L -1 according to the DPPH free radical scavenging test. The rutin-β-CD interaction energies were calculated in the vacuum and various solvents ( e.g. , water, ethanol, and dimethylsulfoxide) utilizing an accurate and broadly parametrized self-consistent tight-binding quantum chemical method (GFN2-xTB). The calculation results reveal the influence of solvent on the structural formation of the rutin-β-CD complex. In both the vacuum and aqueous solution, rutin can enter into the small-sized empty cavity of β-CD, albeit through different terminals, resulting in distinct preferential structures. The presence of organic solvents appears to reduce the interaction between rutin and β-CD, with the interaction strength following the order: water > ethanol > dimethyl sulfoxide., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (This journal is © The Royal Society of Chemistry.)