Antioxidant activity of an inclusion complex between rutin and b-cyclodextrin: experimental and quantum chemical studies

Thi, L.P.; Ha Nguyen, T.T.; Nguyen, T.A.; Le-Deygen, I.; Hanh, L.M.; Vu, X.M.; Le Hai, K.; Van Cuong, B.; Usacheva, T.R.; Mai, T.T.; Tran, D.L.

Авторы: Thi Lan Pham, Ha Nguyen Thi Thu, Nguyen Tuan Anh, Le-Deygen Irina, Hanh Le Thi My, Vu Xuan Minh, Le Hai Khoa, Van Cuong Bui, Usacheva T.R., Mai Thanh Tung, Tran Dai Lam
Журнал: RSC advances
Том: 14
Год издания: 2024
Издательство: Royal Society of Chemistry
Местоположение издательства: United Kingdom
Номер статьи: 18330
DOI: 10.1039/d4ra02307b
Аннотация: This study aims to synthesize a guest–host complex derived from rutin (Rut) and b-cyclodextrin (b-CD) (denoted as [Rut3b-CD]). The obtained substance was characterized by the FT-IR and DSC methods, signifying the formation of an inclusion complex between Rut and b-CD. Complex formation increased the antioxidant activity of rutin corresponding to the decrease of EC50 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-b-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-b-CD complex. In both the vacuum and aqueous solution, rutin can enter into the small-sized empty cavity of b-CD, albeit through different terminals, resulting in distinct preferential structures. The presence of organic solvents appears to reduce the interaction between rutin and b-CD, with the interaction strength following the order: water > ethanol > dimethyl sulfoxide.
Добавил в систему: Ле-Дейген Ирина Михайловна

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Antioxidant activity of an inclusion complex between rutin and b-cyclodextrin: experimental and quantum chemical studiesстатья Исследовательская статья

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