Antioxidant activity of an inclusion complex between rutin and β-cyclodextrin: experimental and quantum chemical studies
Thi Lan Pham, Nguyen Thi Thu Ha, Tuan Anh Nguyen, Irina M. Le‐Deygen, Thi My Hanh Le, Xuan Minh Vu, Hai Khoa Le, Cuong Bui Van, Т. Р. Усачева, Thanh Tung Mai, Dai Lam Tran
Abstract
, 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.