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 A theoretical study of the radical scavenging activity of natural stilbenes (SCIE)
Tác giả hoặc Nhóm tác giả: Quan V. Vo, * Pham Cam Nam, Mai Van Bay, Nguyen Minh Thong,* Le Trung Hieu and Adam Mechler *
Nơi đăng: RSC Advances; Số: 9;Từ->đến trang: 42020–42028;Năm: 2019
Lĩnh vực: Khoa học; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
Oxidative stress is implicated in aging and aging-related diseases, including cancer. Prevention-focused health management approaches emphasize the importance of dietary antioxidants that naturally draws the attention to the antioxidant capacity of natural products. Several groups of plant-derived antioxidant compounds have been identified and their radical scavenging activity confirmed and measured; it has proven challenging, however, to link the experimentally determined activity quantitatively to a molecular mechanism of action. Based on our success with a computational approach, in this study, the methylperoxyl radical scavenging activity of 12 natural stilbenes was evaluated based on kinetic and thermodynamic calculations. The results suggest that for stilbenes formal hydrogen transfer (FHT) is a main mechanism for the ROO· radical scavenging in the gas. Assessing the role of substitutes on the antioxidant properties of stilbenes revealed that the presence of O-H groups in ring B can increase the antioxidant activity due to a decrease in the bond dissociation energy (BDE) of the O4’-H, while the replacement of a H atom in the O-H groups by a methyl group reduces the radical scavenging capacity. Among the studied compounds, astringin is a promising antioxidant with the low BDE(O-H) value (73.4 kcal/mol) and the high rate constants (3.36×106, 4.11×103 and 9.31×108 M-1s-1 in the gas phase, pentyl ethanoate and water, respectively) that suggest higher activity than trans-resveratrol.
ABSTRACT
Oxidative stress is implicated in aging and aging-related diseases, including cancer. Prevention-focused health management approaches emphasize the importance of dietary antioxidants that naturally draws the attention to the antioxidant capacity of natural products. Several groups of plant-derived antioxidant compounds have been identified and their radical scavenging activity confirmed and measured; it has proven challenging, however, to link the experimentally determined activity quantitatively to a molecular mechanism of action. Based on our success with a computational approach, in this study, the methylperoxyl radical scavenging activity of 12 natural stilbenes was evaluated based on kinetic and thermodynamic calculations. The results suggest that for stilbenes formal hydrogen transfer (FHT) is a main mechanism for the ROO· radical scavenging in the gas. Assessing the role of substitutes on the antioxidant properties of stilbenes revealed that the presence of O-H groups in ring B can increase the antioxidant activity due to a decrease in the bond dissociation energy (BDE) of the O4’-H, while the replacement of a H atom in the O-H groups by a methyl group reduces the radical scavenging capacity. Among the studied compounds, astringin is a promising antioxidant with the low BDE(O-H) value (73.4 kcal/mol) and the high rate constants (3.36×106, 4.11×103 and 9.31×108 M-1s-1 in the gas phase, pentyl ethanoate and water, respectively) that suggest higher activity than trans-resveratrol.
[ 2019\2019m012d026_22_39_24authorreprints.pdf ]
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