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Số người truy cập: 75,104,053

 A theoretical study for exploring the di-glycosides substituent effect on the antioxidative capability of isorhamnetin extracted from Anoectochilus roxburghii
Tác giả hoặc Nhóm tác giả: Nguyen Minh Thong1*, Quan V. Vo2, Trinh Le Huyen3, Mai Van Bay4, Dinh Tuan5, Pham Cam Nam6*
Nơi đăng: ACS Omega; Số: 4(12);Từ->đến trang: 14996-15003;Năm: 2019
Lĩnh vực: Tự nhiên; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
Radical scavenging activity of isorhamnetin (1) and its di–glycosides, named isorhamnetin-3,5'-O-β-D-diglucoside (2) and isorhamnetin-3,7-O-β-D-diglucoside (3) extracted from Anoectochilus roxburghii, have been studied through three main antioxidant pathways: Hydrogen atom transfer (HAT), single electron transfer followed by-proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET). All thermodynamic parameters related to these radical scavenging mechanisms were computated at the B3LYP/6-311G(d,p) level of theory in both the gas phase and in solution . The results appear to suggest that HAT is the predominant mechanism in gas phase, while SPLET is supported in aqueous environment. In addition, the stability of radicals has also been explored by electron spin density and intramolecular hydrogen bond. The potential energy profiles and kinetic calculations for the reactions between the selected compounds and the CH3OO· radical were calculated at 298.15K. Among all investigated, compound 2 has the highest antioxidant activity with the lower Gibbs free energies (-4.05 kcal/mol) and the highest hydrogen atom transfer rate constant (3.61x105 M-1s-1). Substitution of the OH and OMe groups by two glucoses in the 3 and 5’-sites of isorhamnetin has a significant impact on its antioxidant activity
ABSTRACT
Radical scavenging activity of isorhamnetin (1) and its di–glycosides, named isorhamnetin-3,5'-O-β-D-diglucoside (2) and isorhamnetin-3,7-O-β-D-diglucoside (3) extracted from Anoectochilus roxburghii, have been studied through three main antioxidant pathways: Hydrogen atom transfer (HAT), single electron transfer followed by-proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET). All thermodynamic parameters related to these radical scavenging mechanisms were computated at the B3LYP/6-311G(d,p) level of theory in both the gas phase and in solution . The results appear to suggest that HAT is the predominant mechanism in gas phase, while SPLET is supported in aqueous environment. In addition, the stability of radicals has also been explored by electron spin density and intramolecular hydrogen bond. The potential energy profiles and kinetic calculations for the reactions between the selected compounds and the CH3OO· radical were calculated at 298.15K. Among all investigated, compound 2 has the highest antioxidant activity with the lower Gibbs free energies (-4.05 kcal/mol) and the highest hydrogen atom transfer rate constant (3.61x105 M-1s-1). Substitution of the OH and OMe groups by two glucoses in the 3 and 5’-sites of isorhamnetin has a significant impact on its antioxidant activity
[ 2019\2019m012d010_14_19_41proof.pdf ]
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